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Sample records for perovskite half-metallic ferromagnet-insulator-superconductor

  1. Heat Transport in Graphene Ferromagnet-Insulator-Superconductor Junctions

    Institute of Scientific and Technical Information of China (English)

    LI Xiao-Wei

    2011-01-01

    We study heat transport in a graphene ferromagnet-insulator-superconducting junction. It is found that the thermal conductance of the graphene ferromagnet-insulator-superconductor (FIS) junction is an oscillatory function of the barrier strength x in the thin-barrier limit. The gate potential U0 decreases the amplitude of thermal conductance oscillation. Both the amplitude and phase of the thermal conductance oscillation varies with the exchange energy Eh. The thermal conductance of a graphene FIS junction displays the usual exponential dependence on temperature, reflecting the s-wave symmetry of superconducting graphene.%@@ We study heat transport in a graphene ferromagnet-insulator-superconducting junction.It is found that the thermal conductance of the graphene ferromagnet-insulator-superconductor(FIS)junction is an oscillatory function of the barrier strength X in the thin-barrier limit.The gate potential Uo decreases the amplitude of thermal conductance oscillation.Both the amplitude and phase of the thermal conductance oscillation varies with the exchange energy Eh.The thermal conductance of a graphene FIS junction displays the usual exponential dependence on temperature, reflecting the s-wave symmetry of superconducting graphene.

  2. Half-metallic antiferromagnetism in double perovskite BiPbCrCuO6

    International Nuclear Information System (INIS)

    Weng, Ke-Chuan; Wang, Y. K.

    2015-01-01

    The electronic structure and magnetic properties of BiPbCrCuO 6 double perovskite are investigated based on first-principles density functional calculations with generalized gradient approximation (GGA) and GGA incorporated with Coulomb correlation interaction U (GGA + U). The results suggest the half-metallic (HM) and antiferromagnetic (AFM) properties of BiPbCrCuO 6 double perovskite. The HM-AFM property of the double perovskite is caused by the double-exchange mechanism between neighboring Cr 5+ (t 2g 1 ↓) and Cu 2+ (t 2g 3 ↑t 2g 3 ↓e g 2 ↑e g ↓) via the intermediate O 2− (2s 2 2p 6 ) ion

  3. Charge transport of graphene ferromagnetic-insulator-superconductor junction with pairing state of broken time reversal symmetry

    Directory of Open Access Journals (Sweden)

    Yaser Hajati

    2015-04-01

    Full Text Available We investigate the charge transport through a graphene-based ferromagnetic-insulator-superconductor junction with a broken time reversal symmetry (BTRS of dx2−y2 + is and dx2−y2 + idxy superconductor using the extended Blonder-Tinkham-Klapwijk formalism. Our analysis have shown several charateristics in this junction, providing a useful probe to understand the role of the order parameter symmetry in the superconductivity. We find that the presence of the BTRS (X state in the superconductor region has a strong effect on the tunneling conductance curves which leads to a decrease in the height of the zero-bias conductance peak (ZBCP. In particular, we show that the magnitude of the superconducting proximity effect depends to a great extent on X and by increasing X, the zero-bias charge conductance oscillations with respect to the rotation angle β are suppressed. In addition, we find that at the maximum rotation angle β = π/4, introducing BTRS in the FIS junction causes oscillatory behavior of the zero-bias charge conductance with the barrier strength (χG by a period of π and by approaching the X to 1, the amplitude of charge conductance oscillations increases. This behavior is drastically different from none BTRS similar graphene junctions. At last, we suggest an experimental setup for verifying our predicted effects.

  4. Half-metallic perovskite superlattices with colossal thermoelectric figure of merit

    KAUST Repository

    Upadhyay Kahaly, M.; Ozdogan, K.; Schwingenschlö gl, Udo

    2013-01-01

    Nowadays heavy experimental efforts are focussed on doped oxide thermoelectrics to increase the thermopower and thermoelectric performance. We propose a high thermoelectric figure of merit for half-metallic SrTi1−xCoxO3 (x = 0, 0.125, 0.25, 0.375, and 0.5) in a superlattice with SrTiO3, which is stable at high temperatures and in an oxygen environment. The maximal value of Z hardly depends on the doping, while the temperature at which the maximum occurs increases with the Co concentration. The easy tunability from being an insulator to a half-metal under substitutional doping combined with the colossal figure of merit opens up great potential in the emerging field of spin-caloritronics.

  5. Half-metallic perovskite superlattices with colossal thermoelectric figure of merit

    KAUST Repository

    Upadhyay Kahaly, M.

    2013-05-09

    Nowadays heavy experimental efforts are focussed on doped oxide thermoelectrics to increase the thermopower and thermoelectric performance. We propose a high thermoelectric figure of merit for half-metallic SrTi1−xCoxO3 (x = 0, 0.125, 0.25, 0.375, and 0.5) in a superlattice with SrTiO3, which is stable at high temperatures and in an oxygen environment. The maximal value of Z hardly depends on the doping, while the temperature at which the maximum occurs increases with the Co concentration. The easy tunability from being an insulator to a half-metal under substitutional doping combined with the colossal figure of merit opens up great potential in the emerging field of spin-caloritronics.

  6. First principles investigation of half-metallicity and spin gapless semiconductor in CH3NH3Cr x Pb1- x I3 mixed perovskites

    Science.gov (United States)

    Huang, H. M.; Zhu, Z. W.; Zhang, C. K.; He, Z. D.; Luo, S. J.

    2018-04-01

    The structural, electronic and magnetic properties of organic-inorganic hybrid mixed perovskites CH3NH3Cr x Pb1- x I3 ( x = 0.25, 0.50, 0.75, 1.00) in cubic, tetragonal and orthorhombic phases have been investigated by first-principles calculation. The results indicate that the tetragonal CH3NH3Cr0.75Pb0.25I3 is a spin gapless semiconductor with Curie temperature of 663 K estimated using mean field approximation. All other CH3NH3Cr x Pb1- x I3 mixed perovskites are half-metallic ferromagnets together with 100% spin polarization, and their total magnetic moment are 4.00, 8.00, 12.00 and 16.00 µB per unit cell for x = 0.25, 0.50, 0.75 and 1.00, respectively. The effect of , and orientation of organic cation CH3NH3 + on the electronic properties of CH3NH3Cr0.50Pb0.50I3 was investigated. The results show that the CH3NH3 + in different orientations have a slight effect on the lattice constants, the energy gap in minority-spin states, half-metallic gap, local magnetic moment, and Curie temperature.

  7. Ferromagnetism and half metallicity induced by oxygen vacancies in the double perovskite BaSrNiWO{sub 6}: DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Aharbil, Y. [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Labrim, H. [Unité Science de la Matière/DERS/Centre National de l’Energie, des Sciences et des Techniques Nucléaires (CNESTEN), Rabat (Morocco); Benmokhtar, S.; Haddouch, M. Ait [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Bahmad, L., E-mail: bahmad@fsr.ac.ma [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco); Belhaj, A. [LIRST, Département de Physique, Faculté Poly-disciplinaire, Université Sultan Moulay Slimane, Béni Mellal (Morocco); Ez-Zahraouy, H.; Benyoussef, A. [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco)

    2016-11-01

    Using the spin polarized density functional theory (DFT) and exploring the Plane-Wave Self-Consistent Field (PWscf) code implemented in Quantum-ESPRESSO package, we investigate the effect of the Oxygen vacancies (V{sub O}) and the Oxygen interstitial (O{sub i}) on the double perovskite BaSrNiWO{sub 6}. This deals with the magnetic ordering and the electronic structure in such a pure sample exhibiting the insulating anti-ferromagnetic (AFM) state. This study shows that the presence of oxygen deficient defects converts the insulating to half metal with ferromagnetic or anti-ferromagnetic states. The magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell. However, it has been shown that the Oxygen interstitial preserves the anti-ferromagnetic propriety. We have computed the formation energies of different positions of the Oxygen vacancy (V{sub O}) and the Oxygen interstitial (O{sub i}) in the BaSrNiWO{sub 6} compound. We showed that the formation of V{sub O} is easier and vice versa for the O{sub i} formation. The obtained results reveal(V{sub O}) and the Oxygen interstitial (O{sub i}) that the anti-ferromagnetic can be converted to ferromagnetic in the double perovskite BaSrNiWO{sub 6} induced by Oxygen vacancies V{sub O}. - Highlights: • We have studied the ferromagnetism and Half Metallicity in Double Perovskite BaSrNiWO{sub 6}. • We have applied the Ab-inito calculations using the DFT approach. • We showed the effects induced by Oxygen Vacancies and Oxygen interstitial. • We found that the magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell.

  8. Study of half-metallic behavior in Sr2CoWO6 perovskite by ab initio DFT calculations

    International Nuclear Information System (INIS)

    Bonilla, M.; Landinez Tellez, D.A.; Arbey Rodriguez, J.; Aguiar, J. Albino; Roa-Rojas, J.

    2008-01-01

    In this work, we report several ab initio calculations performed for Sr 2 CoWO 6 by means of the density functional theory and the linearized augmented plane wave method for both spin orientations. For calculations, the exchange and correlation potential were treated into the generalized gradient approximation, which permits to consider from the beginning the difference between the electronic densities for both up and down spin orientations. The densities of states are calculated by the histogram method and the positions of Fermi levels are found by integrating over the density of states for both spin configurations. Our results reveal that Sr 2 CoWO 6 material behaves as insulators for the spin-up orientation and conductor for the spin down, as expected for the half-metallic systems. Results of partial densities of states permit to conclude that the conduction band has predominant contributions of d x 2 -y 2 and d xz+yz states of Co for the spin-down orientation. A magnetic moment of 3 μ B was calculated. From the Murnaghan equation state, we also calculate the cell dimensions that minimize the total energy for several configurations

  9. PREFACE: Half Metallic Ferromagnets

    Science.gov (United States)

    Dowben, Peter

    2007-08-01

    Since its introduction by de Groot and colleagues in the early 1980s [1], the concept of half metallic ferromagnetism has attracted great interest. Idealized, half-metals have only one spin channel for conduction: the spin-polarized band structure exhibits metallic behavior for one spin channel, while the other spin band structure exhibits a gap at the Fermi level. Due to the gap for one spin direction, the density of states at the Fermi level has, theoretically, 100 & spin polarization. This gap in the density of states in one spin at the Fermi level, for example ↓ so N↓ (EF) = 0, also causes the resistance of that channel to go to infinity. At zero or low temperatures, the nonquasiparticle density of states (electron correlation effects), magnons and spin disorder reduce the polarization from the idealized 100 & polarization. At higher temperatures magnon-phonon coupling and irreversible compositional changes affect polarization further. Strategies for assessing and reducing the effects of finite temperatures on the polarization are now gaining attention. The controversies surrounding the polarization stability of half metallic ferromagnets are not, however, limited to the consideration of finite temperature effects alone. While many novel half metallic materials have been predicted, materials fabrication can be challenging. Defects, surface and interface segregation, and structural stability can lead to profound decreases in polarization, but can also suppress long period magnons. There is a 'delicate balance of energies required to obtain half metallic behaviour: to avoid spin flip scattering, tiny adjustments in atomic positions might occur so that a gap opens up in the other spin channel' [2]. When considering 'spintronics' devices, a common alibi for the study of half metallic systems, surfaces and interfaces become important. Free enthalpy differences between the surface and the bulk will lead to spin minority surface and interface states, as well as

  10. Half metallic ferromagnetism in tri-layered perovskites Sr{sub 4}T{sub 3}O{sub 10}(T = Co, Rh)

    Energy Technology Data Exchange (ETDEWEB)

    Ghimire, Madhav Prasad, E-mail: ghimire.mpg@gmail.com [Faculty of Science, Nepal Academy of Science and Technology, P. O. Box 3323, Khumaltar, Lalitpur (Nepal); International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044 (Japan); Thapa, R. K.; Sandeep [Department of Physics, Mizoram University, Aizawl 796-004 (India); Rai, D. P. [Department of Physics, Pachhunga University College, Aizawl 796-001 (India); Sinha, T. P. [Department of Physics, Bose Institute, Kolkata 700-009 (India); Hu, Xiao [International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science, Tsukuba 305-0044 (Japan)

    2015-02-14

    First-principles density functional theory (DFT) is used to investigate the electronic and magnetic properties of Sr{sub 4}Rh{sub 3}O{sub 10}, a member of the Ruddlesden-Popper series. Based on the DFT calculations taking into account the co-operative effect of Coulomb interaction (U) and spin-orbit couplings (SOC), Sr{sub 4}Rh{sub 3}O{sub 10} is found to be a half metallic ferromagnet (HMF) with total magnetic moment μ{sub tot} = 12 μ{sub B} per unit cell. The material has almost 100% spin-polarization at the Fermi level despite of sizable SOC. Replacement of Rh atom by the isovalent Co atom is considered. Upon full-replacement of Co, a low-spin to intermediate spin transition happens resulting in a HMF state with the total magnetic moment three-time larger (i.e., μ{sub tot} = 36 μ{sub B} per unit cell), compared to Sr{sub 4}Rh{sub 3}O{sub 10}. We propose Sr{sub 4}Rh{sub 3}O{sub 10} and Sr{sub 4}Co{sub 3}O{sub 10} as candidates of half metals.

  11. Half-metallic and insulating natures in Ru-based ordered double perovskite oxides Ba_2X"I"I"IRu"VO_6 (X = V, Cr) induced by 3d-t_2_g"n orbital filling

    International Nuclear Information System (INIS)

    Saad, H.-E.M. Musa; Althoyaib, S.S.

    2017-01-01

    In this paper, we present results of a comprehensive systemic study of the crystal, electronic and magnetic structures on two members of Ru-based ordered double perovskite oxides Ba_2XRuO_6 (X = V, Cr). For the corporate compound, the analysis of density of states (DOS) results suggests that the 3d-t_2_g orbital filling plays a major role in governing the conduction mechanism in these systems. The DOS and magnetic results show that Ba_2XRuO_6 exhibits half-metallic (HM) nature as X = V, where the electronic structure of Ba_2V"I"I"IRu"VO_6 with 3d-t_2_g"2 behaves like that of HM ferrimagnetic (FI), switches to compensate FI insulating behavior as X = Cr, with an extra electron filled 3d-t_2_g"3 in Ba_2Cr"I"I"IRu"VO_6. We find, on consideration of electron correlation (LSDA+U) and spin-orbital coupling (SOC) effects that the electronic structure of Ba_2XRuO_6 takes a HM nature, whereas it is completely transformed to insulating nature once an extra electron filled the 3d-t_2_g orbitals in X = Cr case. Such tuning is accompanied by spin-state hopping of one electron from half-filled spin-state in Ru"V (t_2_g"3 e_g"0) to two and three occupied spin-state in V"I"I"I (t_2_g"2 e_g"0) and Cr"I"I"I (t_2_g"3 e_g"0), respectively. The charge distribution results show that this extra electron occupies chiefly the spin-down of conduction orbitals and plays a major role in determining the electronic and magnetic structures of Ba_2XRuO_6 system. - Highlights: • Half-metallic and insulating natures are observed in Ba_2XRuO_6 (X = V, Cr). • 3d-t_2_g"n orbitals filling plays a major role in governing the conduction mechanism. • LSDA+U method under density functional theory (DFT) is considered. • HM ferrimagnetic (FI) (X = V) switch to compensate FI insulating (X = Cr).

  12. Half-metallicity and giant magneto-optical Kerr effect in N-doped NaTaO3

    KAUST Repository

    Saeed, Yasir; Singh, Nirpendra; Schwingenschlö gl, Udo

    2012-01-01

    gradient approximation. We find a giant polar Kerr rotation of 2.16°at 725 nm wave length (visible region), much higher than in other half-metallic perovskites and the prototypical half-metal PtMnSb. We explain the physical origin of this unexpected

  13. Recent Developments in Half-Metallic Magnetism

    NARCIS (Netherlands)

    Groot, R.A. de; Buschow, K.H.J.

    1986-01-01

    The compound PtMnSb is a half-metallic ferromagnet and its unusual band structure is intimately connected with the high Magneto Optical Kerr Effect (MOKE). In this paper it will be discussed how various types of substitutions can modify this band structure and lead to possible enhancement of the

  14. Half-metallic and insulating natures in Ru-based ordered double perovskite oxides Ba{sub 2}X{sup III}Ru{sup V}O{sub 6} (X = V, Cr) induced by 3d-t{sub 2g}{sup n} orbital filling

    Energy Technology Data Exchange (ETDEWEB)

    Saad, H.-E.M. Musa, E-mail: musa.1964@gmail.com; Althoyaib, S.S.

    2017-04-01

    In this paper, we present results of a comprehensive systemic study of the crystal, electronic and magnetic structures on two members of Ru-based ordered double perovskite oxides Ba{sub 2}XRuO{sub 6} (X = V, Cr). For the corporate compound, the analysis of density of states (DOS) results suggests that the 3d-t{sub 2g} orbital filling plays a major role in governing the conduction mechanism in these systems. The DOS and magnetic results show that Ba{sub 2}XRuO{sub 6} exhibits half-metallic (HM) nature as X = V, where the electronic structure of Ba{sub 2}V{sup III}Ru{sup V}O{sub 6} with 3d-t{sub 2g}{sup 2} behaves like that of HM ferrimagnetic (FI), switches to compensate FI insulating behavior as X = Cr, with an extra electron filled 3d-t{sub 2g}{sup 3} in Ba{sub 2}Cr{sup III}Ru{sup V}O{sub 6}. We find, on consideration of electron correlation (LSDA+U) and spin-orbital coupling (SOC) effects that the electronic structure of Ba{sub 2}XRuO{sub 6} takes a HM nature, whereas it is completely transformed to insulating nature once an extra electron filled the 3d-t{sub 2g} orbitals in X = Cr case. Such tuning is accompanied by spin-state hopping of one electron from half-filled spin-state in Ru{sup V} (t{sub 2g}{sup 3} e{sub g}{sup 0}) to two and three occupied spin-state in V{sup III} (t{sub 2g}{sup 2} e{sub g}{sup 0}) and Cr{sup III} (t{sub 2g}{sup 3} e{sub g}{sup 0}), respectively. The charge distribution results show that this extra electron occupies chiefly the spin-down of conduction orbitals and plays a major role in determining the electronic and magnetic structures of Ba{sub 2}XRuO{sub 6} system. - Highlights: • Half-metallic and insulating natures are observed in Ba{sub 2}XRuO{sub 6} (X = V, Cr). • 3d-t{sub 2g}{sup n} orbitals filling plays a major role in governing the conduction mechanism. • LSDA+U method under density functional theory (DFT) is considered. • HM ferrimagnetic (FI) (X = V) switch to compensate FI insulating (X = Cr).

  15. Half-metallic superconducting triplet spin multivalves

    Science.gov (United States)

    Alidoust, Mohammad; Halterman, Klaus

    2018-02-01

    We study spin switching effects in finite-size superconducting multivalve structures. We examine F1F2SF3 and F1F2SF3F4 hybrids where a singlet superconductor (S) layer is sandwiched among ferromagnet (F) layers with differing thicknesses and magnetization orientations. Our results reveal a considerable number of experimentally viable spin-valve configurations that lead to on-off switching of the superconducting state. For S widths on the order of the superconducting coherence length ξ0, noncollinear magnetization orientations in adjacent F layers with multiple spin axes leads to a rich variety of triplet spin-valve effects. Motivated by recent experiments, we focus on samples where the magnetizations in the F1 and F4 layers exist in a fully spin-polarized half-metallic phase, and calculate the superconducting transition temperature, spatially and energy resolved density of states, and the spin-singlet and spin-triplet superconducting correlations. Our findings demonstrate that superconductivity in these devices can be completely switched on or off over a wide range of magnetization misalignment angles due to the generation of equal-spin and opposite-spin triplet pairings.

  16. Half-metallic behavior and electronic structure of Sr2CrMoO6 magnetic system

    International Nuclear Information System (INIS)

    Bonilla, C.M.; Landinez Tellez, D.A.; Arbey Rodriguez, J.; Vera Lopez, E.; Roa-Rojas, J.

    2007-01-01

    Complex perovskite materials with the A 2 BB'O 6 formula have been recently studied because of their peculiar magnetic and electronic properties. The origin of magnetism in the double perovskite Sr 2 FeMoO 6 brought these properties again into discussion. Recently, a new interaction mechanism was proposed for cases in which the hybridization of 3d and 2p levels of Mo with the 3d Fe levels is responsible for the half-metallic behavior in the Sr 2 FeMoO 6 material. We report on LAPW ab initio calculations within the generalized gradient approximation (GGA) to density functional theory (DFT) for another double perovskite, namely, Sr 2 CrMoO 6 . Our results show that this is also a half-metallic system. We correlate our results with an extension of the recent model proposed by Sarma to explain the conduction mechanism in this compound

  17. Half-metallicity and giant magneto-optical Kerr effect in N-doped NaTaO3

    KAUST Repository

    Saeed, Yasir

    2012-09-01

    We use density functional theory and the modified Becke-Johnson (mBJ) approach to analyze the electronic and magneto-optical properties of N-doped NaTaO 3. The mBJ results show a half-metallic nature of NaTaO 2N, in contrast to the generalized gradient approximation. We find a giant polar Kerr rotation of 2.16°at 725 nm wave length (visible region), much higher than in other half-metallic perovskites and the prototypical half-metal PtMnSb. We explain the physical origin of this unexpected property. © 2012 Elsevier B.V. All rights reserved.

  18. Observation of large low-field magnetoresistance in spinel cobaltite: A new half-metal

    KAUST Repository

    Li, Peng

    2015-12-10

    Low-field magnetoresistance is an effective and energy-saving way to use half-metallic materials in magnetic reading heads and magnetic random access memory. Common spin-polarized materials with low field magnetoresistance effect are perovskite-type manganese, cobalt, and molybdenum oxides. In this study, we report a new type of spinel cobaltite materials, self-assembled nanocrystalline NiCo2O4, which shows large low field magnetoresistance as large as –19.1% at 0.5 T and –50% at 9 T (2 K). The large low field magnetoresistance is attributed to the fast magnetization rotation of the core nanocrystals. The surface spin-glass is responsible for the observed weak saturation of magnetoresistance under high fields. Our calculation demonstrates that the half-metallicity of NiCo2O4 comes from the hopping eg electrons within the tetrahedral Co-atoms and the octahedral Ni-atoms. The discovery of large low-field magnetoresistance in simple spinel oxide NiCo2O4, a non-perovskite oxide, leads to an extended family of low-field magnetoresistance materials. (© 2016 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)

  19. Observation of large low-field magnetoresistance in spinel cobaltite: A new half-metal

    KAUST Repository

    Li, Peng; Xia, Chuan; Zheng, Dongxing; Wang, Ping; Jin, Chao; Bai, Haili

    2015-01-01

    Low-field magnetoresistance is an effective and energy-saving way to use half-metallic materials in magnetic reading heads and magnetic random access memory. Common spin-polarized materials with low field magnetoresistance effect are perovskite-type manganese, cobalt, and molybdenum oxides. In this study, we report a new type of spinel cobaltite materials, self-assembled nanocrystalline NiCo2O4, which shows large low field magnetoresistance as large as –19.1% at 0.5 T and –50% at 9 T (2 K). The large low field magnetoresistance is attributed to the fast magnetization rotation of the core nanocrystals. The surface spin-glass is responsible for the observed weak saturation of magnetoresistance under high fields. Our calculation demonstrates that the half-metallicity of NiCo2O4 comes from the hopping eg electrons within the tetrahedral Co-atoms and the octahedral Ni-atoms. The discovery of large low-field magnetoresistance in simple spinel oxide NiCo2O4, a non-perovskite oxide, leads to an extended family of low-field magnetoresistance materials. (© 2016 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim)

  20. Half-metallicity in 2D organometallic honeycomb frameworks

    Science.gov (United States)

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-10-01

    Half-metallic materials with a high Curie temperature (T C) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d-p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology.

  1. Half-metallicity in 2D organometallic honeycomb frameworks

    International Nuclear Information System (INIS)

    Sun, Hao; Li, Bin; Zhao, Jin

    2016-01-01

    Half-metallic materials with a high Curie temperature (T C ) have many potential applications in spintronics. Magnetic metal free two-dimensional (2D) half-metallic materials with a honeycomb structure contain graphene-like Dirac bands with π orbitals and show excellent aspects in transport properties. In this article, by investigating a series of 2D organometallic frameworks with a honeycomb structure using first principles calculations, we study the origin of forming half-metallicity in this kind of 2D organometallic framework. Our analysis shows that charge transfer and covalent bonding are two crucial factors in the formation of half-metallicity in organometallic frameworks. (i) Sufficient charge transfer from metal atoms to the molecules is essential to form the magnetic centers. (ii) These magnetic centers need to be connected through covalent bonding, which guarantee the strong ferromagnetic (FM) coupling. As examples, the organometallic frameworks composed by (1,3,5)-benzenetricarbonitrile (TCB) molecules with noble metals (Au, Ag, Cu) show half-metallic properties with T C as high as 325 K. In these organometallic frameworks, the strong electronegative cyano-groups (CN groups) drive the charge transfer from metal atoms to the TCB molecules, forming the local magnetic centers. These magnetic centers experience strong FM coupling through the d – p covalent bonding. We propose that most of the 2D organometallic frameworks composed by molecule—CN—noble metal honeycomb structures contain similar half metallicity. This is verified by replacing TCB molecules with other organic molecules. Although the TCB-noble metal organometallic framework has not yet been synthesized, we believe the development of synthesizing techniques and facility will enable the realization of them. Our study provides new insight into the 2D half-metallic material design for the potential applications in nanotechnology. (paper)

  2. Half-metallic zinc-blende pnictides in real environments

    International Nuclear Information System (INIS)

    Shi Lijie; Liu Banggui

    2005-01-01

    The structural stability of half-metallic zinc-blende pnictides and the robustness of their half-metallic ferromagnetism in the presence of tetragonal and orthorhombic crystalline deformations are studied using a full-potential linear augmented plane wave method within the density-functional theory. The total energies of zinc-blende MnAs, CrAs, and CrSb are proved to increase with deformation increase, in contrast to those of other zinc-blende half-metallic pnictides, and therefore these three are stable against the deformations but the others are not. This is consistent with the experimental fact that only these three have been fabricated. On the other hand, the half-metallic ferromagnetism of the latter two is proved to be robust enough to survive large crystal deformations. This implies that half-metallic ferromagnetism may be achieved experimentally even in substantially deformed zinc-blende ultrathin films or layers of CrAs and CrSb in real environments

  3. New half-metallic materials with an alkaline earth element

    International Nuclear Information System (INIS)

    Kusakabe, Koichi; Geshi, Masaaki; Tsukamoto, Hidekazu; Suzuki, Naoshi

    2004-01-01

    New candidates for half-metallic materials were theoretically designed recently by Geshi et al. The materials are calcium pnictides, i.e. CaP, CaAs and CaSb. When the zinc-blende structure was assumed, these compounds showed half-metallic electronic band-structure, in which a curious flat band was found. To explain this magnetism, we investigated characters of orbitals on this flat band of CaAs. The hybridization of p states of As with d states of Ca is shown to be essential for formation of a flat band made of localized orbitals. The appearance of complete spin polarization in the flat band suggests that the flat-band mechanism is relevant for the ferromagnetism. A connection from the first-principles result to a solvable Hubbard model with a flat band is discussed

  4. Vacancy induced half-metallicity in half-Heusler semiconductors

    KAUST Repository

    Zhu, Zhiyong

    2011-09-28

    First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials is broken for all types of isolated vacancies under consideration, except for Ni-deficient NiTiSn. A half-metallic character is identified in Sn-deficient NiTiSn and Co/Ti/Sb-deficient CoTiSb. We can explain our findings by introducing an extending Slater-Pauling rule for systems with defects. A ferromagnetic ordering of the local moments due to double exchange appears to be likely.

  5. Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides

    Science.gov (United States)

    Liu, Bang-Gui

    It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors for spintronic applications. A state-of-the-art full potential augmented plane wave method within the densityfunctional theory is reliable enough for this purpose. In this chapter we review theoretical research on half-metallic ferromagnetism and structural stability of transition metal pnictides and chalcogenides. We show that some zincblende transition metal pnictides are half-metallic and the half-metallic gap can be fairly wide, which is consistent with experiment. Systematic calculations reveal that zincblende phases of CrTe, CrSe, and VTe are excellent half-metallic ferromagnets. These three materials have wide half-metallic gaps, are low in total energy with respect to the corresponding ground-state phases, and, importantly, are structurally stable. Halfmetallic ferromagnetism is also found in wurtzite transition metal pnictides and chalcogenides and in transition-metal doped semiconductors as well as deformed structures. Some of these half-metallic materials could be grown epitaxially in the form of ultrathin .lms or layers suitable for real spintronic applications.

  6. The zero-moment half metal: How could it change spin electronics?

    International Nuclear Information System (INIS)

    Betto, Davide; Rode, Karsten; Thiyagarajah, Naganivetha; Lau, Yong-Chang; Borisov, Kiril; Atcheson, Gwenael; Stamenov, Plamen; Coey, J. M. D.; Žic, Mario; Archer, Thomas

    2016-01-01

    The Heusler compound Mn_2Ru_xGa (MRG) may well be the first compensated half metal. Here, the structural, magnetic and transport properties of thin films of MRG are discussed. There is evidence of half-metallicity up to x = 0.7, and compensation of the two Mn sublattice moments is observed at specific compositions and temperatures, leading to a zero-moment half metal. There are potential benefits for using such films with perpendicular anisotropy for spin-torque magnetic tunnel junctions and oscillators, such as low critical current, high tunnel magnetoresistance ratio, insensitivity to external fields and resonance frequency in the THz range.

  7. Promising half-metallicity in ductile NbF3: a first-principles prediction.

    Science.gov (United States)

    Yang, Bo; Wang, Junru; Liu, Xiaobiao; Zhao, Mingwen

    2018-02-14

    Materials with half-metallicity are long desired in spintronics. Using first-principles calculations, we predicted that the already-synthesized NbF 3 crystal is a promising half-metal with a large exchange splitting and stable ferromagnetism. The mechanical stability, ductility and softness of the NbF 3 crystal were confirmed by its elastic constants and moduli. The Curie temperature (T C = 120 K) estimated from the Monte Carlo simulations based on the 3D Ising model is above the liquid nitrogen temperature (78 K). The ferromagnetism and half-metallicity can be preserved on the surfaces of NbF 3 . The NbOF 2 formed by substituting F with O atoms, however, has an antiferromagnetic ground state and a normal metallic band structure. This work opens an avenue for half-metallic materials and may find applications in spintronic devices.

  8. Inducing half-metallicity with enhanced stability in zigzag graphene nanoribbons via fluorine passivation

    Energy Technology Data Exchange (ETDEWEB)

    Jaiswal, Neeraj K., E-mail: neerajkjaiswal@gmail.com [Discipline of Physics, Indian Institute of Information Technology Design & Manufacturing, Jabalpur 482005 (India); Tyagi, Neha [Department of Applied Physics, Delhi Technological University, Delhi 110042 (India); Kumar, Amit [Discipline of Physics, Indian Institute of Information Technology Design & Manufacturing, Jabalpur 482005 (India); Srivastava, Pankaj [Nanomaterials Research Group, ABV-Indian Institute of Information Technology & Management, Gwalior 474015 (India)

    2017-02-28

    Highlights: • F passivated zigzag graphene nanoribbon (F-ZGNR) are more favorable than pristine ones. • External electric field induces half metallicity in F-ZGNR. • The observed half metallicity is independent of ribbon widths. • Enhanced stability makes F-ZGNR preferable over pristine ribbon. - Abstract: Half metals are the primary ingredients for the realization of novel spintronic devices. In the present work, by employing density functional theory based first-principles calculation, we predict half metallic behavior in fluorine passivated zigzag graphene nanoribbons (F-ZGNR). Four different structures have been investigated viz. one edge F passivated ZGNR (F-ZGNR-1), both edges F passivated ZGNR (F-ZGNR-2), F passivation on alternate sites in first configuration (alt-1) and F passivation on alternate sites in second configuration (alt-2). Interestingly, it is noticed that F passivation is analogous to H passivation (pristine), however, F-ZGNR are reckoned energetically more stable than pristine ones. An spin induced band gap is noticed for all F-ZGNR irrespective of their widths although its magnitude is slightly less than the pristine counterparts. With an external transverse electric field, ribbons undergo semiconducting to half metallic transformation. The observed half metallic character with enhanced stability present F-ZGNR as a better candidate than pristine ZGNR towards the realization of upcoming spintronic devices.

  9. New spintronic superlattices composed of half-metallic compounds with zinc-blende structure

    International Nuclear Information System (INIS)

    Fong, C Y; Qian, M C

    2004-01-01

    The successful growth of zinc-blende half-metallic compounds, namely CrAs and CrSb, in thin film forms offers a new direction to search for novel spintronic materials. By using a well documented first-principles algorithm, the VASP code, we predict the electronic and magnetic properties of superlattices made of these exciting half-metallic materials. Not only are the superlattices constructed with two of the half-metallic compounds (CrAs/MnAs) but also they are modelled to combine with both a III-V (GaAs-MnAs/CrAs/GaAs) and a IV-IV (MnC/SiC) semiconductor. We investigate variable thicknesses for the combinations. For every case, we find the equilibrium lattice constant as well as the lattice constant at which the superlattice exhibits the half-metallic properties. For CrAs/MnAs, the half-metallic properties are presented and the magnetic moments are shown to be the sum of the moments for MnAs and CrAs. The half-metallic properties of GaAs-MnAs/CrAs/GaAs are found to be crucially dependent on the completion of the d-p hybridization. The magnetic properties of MnC/SiC are discussed with respect to the properties of MnC

  10. Surface half-metallicity of half-Heusler compound FeCrSe and interface half-metallicity of FeCrSe/GaP

    Energy Technology Data Exchange (ETDEWEB)

    Khalaf Al-zyadi, Jabbar M., E-mail: jabbar_alzyadi@yahoo.com [Department of Physics, College of Education for Pure Sciences, University of Basrah (Iraq); Jolan, Mudhahir H. [Department of Physics, College of Education for Pure Sciences, University of Basrah (Iraq); Yao, Kai-Lun, E-mail: klyao@mail.hust.edu.cn [School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China); International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015 (China)

    2016-04-01

    Recent studies showed that half-Heusler FeCrSe exhibits half-metallic ferromagnetism (Huang et al. [20]). In this paper, we investigate extensively the electronic, magnetic, and half-metallic properties of the half-Heusler alloy FeCrSe (111) and (001) surfaces and the interface with GaP (111) substrate by using the first-principles calculations within the density functional theory. The atomic density of states demonstrates that the half-me tallicity verified in the bulk FeCrSe is maintained at the CrSe-terminated (001) and Se-terminated (111) surfaces, but lost at both Cr- and Fe-terminated (111) surfaces and the Fe-terminated (001) surface. Alternatively, for the interface of FeCrSe/GaP (111), the bulk half-metallicity is destroyed at Se–P configuration while Se–Ga interface and subinterface show nearly 100% spin polarization. Moreover, the calculated interfacial adhesion energies exhibit that Se–Ga shape is more stable than the Se–P one. The calculated magnetic moments of Se, Ga at the Se–Ga (111) interface and P at the Se–P (111) interface increase with respect to the corresponding bulk values while the atomic magnetic moment of Se atom at the Se–P (111) interface decreases. We also notice that the magnetic moments of subinterface Fe at both Se–Ga and Se–P (111) interfaces decrease compared to the bulk values. - Highlights: • The half-metallicity verified in the bulk FeCrSe is kept at the CrSe-terminated (001) and Se-terminated (111) surfaces. • The calculated interfacial adhesion energies exhibit that Se–Ga shape is more stable than Se–P. • The magnetic moments of Se, Ga and P atoms at the interface increase. • The Se–Ga interface shows nearly 100% spin polarization.

  11. Uniaxial pressure-induced half-metallic ferromagnetic phase transition in LaMnO3

    Science.gov (United States)

    Rivero, Pablo; Meunier, Vincent; Shelton, William

    2016-03-01

    We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO3. We identify the Q2 Jahn-Teller mode as the primary mechanism that drives the transition, indicating that this mode can be used to tune the lattice, charge, and spin coupling. Applying ≃6 GPa of uniaxial pressure along the [010] direction activates the transition to a half-metallic pseudocubic state. The half-metallicity opens the possibility of producing colossal magnetoresistance in the stoichiometric LaMnO3 compound at significantly lower pressure compared to recently observed investigations using hydrostatic pressure.

  12. Half-metal phases in a quantum wire with modulated spin-orbit interaction

    Science.gov (United States)

    Cabra, D. C.; Rossini, G. L.; Ferraz, A.; Japaridze, G. I.; Johannesson, H.

    2017-11-01

    We propose a spin filter device based on the interplay of a modulated spin-orbit interaction and a uniform external magnetic field acting on a quantum wire. Half-metal phases, where electrons with only a selected spin polarization exhibit ballistic conductance, can be tuned by varying the magnetic field. These half-metal phases are proven to be robust against electron-electron repulsive interactions. Our results arise from a combination of explicit band diagonalization, bosonization techniques, and extensive density matrix renormalization group computations.

  13. Graphene-like monolayer InSe–X: several promising half-metallic nanosheets in spintronics

    Science.gov (United States)

    Liu, Jun; Kang, Wei; Zhou, Ting-Yan; Ma, Chong-Geng

    2018-04-01

    Several half-metallic graphene-like nanosheets, namely halogen atom adsorbed InSe–X (X  =  F, Cl, Br and I) nanosheets, are predicted by first-principles calculations. Then, their structural, electric and magnetic properties are studied in detail. The calculated negative adsorption energies of these InSe–X nanosheets ensure that they attain stable adsorption structures, which suggests that they may be prepared experimentally. The pristine InSe monolayer is a typical semi-conductor, whereas it is interesting that the X ion (X  =  F, Cl, Br and I) adsorbed InSe–X nanosheets are electronically conductive. They can be promising and good candidates for applications of half-metallic 2D materials. The calculated magnetic moments of these nanosheets are close to 1.0 µ B. In the InSe–F nanosheet, there are sp2 hybridized orbitals due to the crystal field effect, and its electroconductibility, half-metallicity and magnetic moments originate from the In and Se ions, not the F ion. However, in InSe–X (X  =  Cl, Br and I) nanosheets, there are sp3 hybridized orbitals, and their electroconductibility, half-metallicity and magnetic moments originate mainly from X ions, together partially with the In and Se ions.

  14. Strain-tunable half-metallicity in hybrid graphene-hBN monolayer superlattices

    International Nuclear Information System (INIS)

    Meng, Fanchao; Zhang, Shiqi; Lee, In-Ho; Jun, Sukky; Ciobanu, Cristian V.

    2016-01-01

    Highlights: • Armchair superlattices have a bandgap modulated by the deformed domain widths. • Strain and domain width lead to novel spin-dependent behavior for zigzag boundaries. • Limits for spin-dependent bandgap and half-metallic behavior have been charted. - Abstract: As research in 2-D materials evolves toward combinations of different materials, interesting electronic and spintronic properties are revealed and may be exploited in future devices. A way to combine materials is the formation of spatially periodic domain boundaries in an atom-thick monolayer: as shown in recent reports, when these domains are made of graphene and hexagonal boron nitride, the resulting superlattice has half-metallic properties in which one spin component is (semi)metallic and the other is semiconductor. We explore here the range of spin-dependent electronic properties that such superlattices can develop for different type of domain boundaries, domain widths, and values of tensile strain applied to the monolayer. We show evidence of an interplay between strain and domain width in determining the electronic properties: while for armchair boundaries the bandgap is the same for both spin components, superlattices with zigzag boundaries exhibit rich spin-dependent behavior, including different bandgaps for each spin component, half-metallicity, and reversal of half-metallicity. These findings can lead to new ways of controlling the spintronic properties in hybrid-domain monolayers, which may be exploited in devices based on 2-D materials.

  15. Robust half-metallicity of hexagonal SrNiO_3

    International Nuclear Information System (INIS)

    Chen, Gao-Yuan; Ma, Chun-Lan; Chen, Da; Zhu, Yan

    2016-01-01

    In the rich panorama of the electronic and magnetic properties of 3d transition metal oxides SrMO_3 (M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu), one member (SrNiO_3) is missing. In this paper we use GGA+U method based on density functional theory to examine its properties. It is found that SrNiO_3 is a ferromagnetic half-metal. The charge density map shows a high degree of ionic bonding between Sr and other atoms. Meanwhile, a covalent-bonding Ni–O–Ni–O–Ni chain is observed. The spin density contour of SrNiO_3 further indicates that the magnetic interaction between Ni atoms mediated by O is semicovalent exchange. The density of states are examined to explore the unusual indirect magnetic-exchange mechanism. Corresponding to the total energies results, a robust half-metallic character is observed, suggesting a promising giant magneto-optical Kerr property of the material. The partial density of states are further examined to explore the origin of ferromagnetic half-metallicity. The O atoms are observed to have larger contribution at fermi level than Ni atoms to the spin-polarized states, demonstrating that O atoms play a critical role in ferromagnetic half-metallicity of SrNiO_3. Hydrostatic pressure effect is examined to evaluate how robust the half-metallic ferromagnetism is. - Graphical abstract: (a) The total energy as a function of the lattice constant a for hexagonal SrNiO3 with various magnetic phases. (b) The total electronic density of states for hexagonal SrNiO_3 with FM configuration from GGA+U calculations. (c) Total electron-density distribution in the (110) plane. The colors gradually change from cyan (through pink) to yellow corresponding to charge density value from 0 to 4.0. (d) The magnetization density map in the (110) plane. The colors range from blue (through green) to red corresponding to magnetization density value from −0.15 to 0.45. Black and white contours stand for positive and negative values, respectively. - Highlights: • Hexagonal Sr

  16. Achieving perpendicular anisotropy in half-metallic Heusler alloys for spin device applications

    Science.gov (United States)

    Munira, Kamaram; Romero, Jonathon; Butler, William H.

    2014-05-01

    Various full Heusler alloys are interfaced with MgO and the magnetic properties of the Heusler-MgO junctions are studied. Next to MgO, the cubic Heusler system distorts to a tetragonal one, thereby inducing an anisotropy. The half-metallicity and nature of anisotropy (in-plane or perpendicular) in the Heusler-MgO system is governed mostly by the interface Heusler layers. There is a trend that Mn-O bonding near the MgO-Heusler junction results in perpendicular anisotropy. The ability to remain half-metallic and have perpendicular anisotropy makes some of these alloys potential candidates as free-layers in Spin Transfer Torque Random Access Memory (STT-RAM) devices, particularly, Cr2MnAs-MgO system with MnAs interface layers and Co2MnSi-MgO system with Mn2 interface layers.

  17. Search for half-metallic magnets with large half-metallic gaps in the quaternary Heusler alloys CoFeTiZ and CoFeVZ (Z=Al, Ga, Si, Ge, As, Sb)

    International Nuclear Information System (INIS)

    Xiong, Lun; Yi, Lin; Gao, G.Y.

    2014-01-01

    We investigate the electronic structure and magnetic properties of the twelve quaternary Heusler alloys CoFeTiZ and CoFeVZ (Z=Al, Ga, Si, Ge, As, Sb) by using the first-principles calculations. It is shown that only CoFeTiSi, CoFeTiAs and CoFeVSb are half-metallic ferromagnets with considerable half-metallic gaps of 0.31, 0.18 and 0.17 eV, respectively. CoFeTiAl and CoFeTiGa are conventional semiconductors, and other alloys exhibit nearly half-metallicity or their half-metallic gaps are almost zero eV. We also find that the half-metallicities of CoFeTiSi, CoFeTiAs and CoFeVSb can be preserved under appropriate uniform and in-plane strains. The considerable half-metallic gaps and the robust half-metallicities under uniform and in-plane strains make CoFeTiSi, CoFeTiAs and CoFeVSb promising candidates for spintronic applications. - Highlights: • CoFeTiSi, CoFeTiAs and CoFeVSb have considerable half-metallic gaps. • Total magnetic moments obey the Slater–Pauling behavior of quaternary Heusler half-metals. • CoFeTiSi, CoFeTiAs and CoFeVSb retain half-metallicity under uniform and in-plane strains

  18. Photoemission study of electronic structure of the half-metallic ferromagnet Co₃Sn₂S₂

    OpenAIRE

    Holder, M.; Dedkov, Y.; Kade, A.; Rosner, H.; Schnelle, W.; Leithe-Jasper, A.; Weihrich, R.; Molodtsov, S.

    2009-01-01

    Surface electronic structure of polycrystalline and single-crystalline samples of the half-metallic ferromagnet Co₃Sn₂S₂ was studied by means of angle-resolved and core-level photoemissions. The experiments were performed in temperature regimes both above and below a Curie temperature of 176.9 K. The spectroscopic results are compared to local-spin density approximation band-structure calculations for the bulk samples. It is found that the surface sensitive experimental data are generally rep...

  19. Virtual half-metallicity at the CoS2/FeS2 interface induced by strain

    KAUST Repository

    Nazir, Safdar; Schwingenschlö gl, Udo

    2013-01-01

    of the interface structure is taken into account by atomic force minimization. We find that both Co and Fe are close to half-metallicity at the interface. Tensile strain is shown to strongly enhance the spin polarization so that a virtually half-metallic interface

  20. Half-metallic magnetism in Ti3Co5-xFexB2

    Directory of Open Access Journals (Sweden)

    Rohit Pathak

    2017-05-01

    Full Text Available Bulk alloys and thin films of Fe-substituted Ti3Co5B2 have been investigated by first-principle density-functional calculations. The series, which is of interest in the context of alnico magnetism and spin electronics, has been experimentally realized in nanostructures but not in the bulk. Our bulk calculations predict paramagnetism for Ti3Co5B2, Ti3Co4FeB2 and Ti3CoFe4B2, whereas Ti3Fe5B2 is predicted to be ferromagnetic. The thin films are all ferromagnetic, indicating that moment formation may be facilitated at nanostructural grain boundaries. One member of the thin-film series, namely Ti3CoFe4B2, is half-metallic and exhibits perpendicular easy-axis magnetic anisotropy. The half-metallicity reflects the hybridization of the Ti, Fe and Co 3d orbitals, which causes a band gap in minority spin channel, and the limited equilibrium solubility of Fe in bulk Ti3Co5B2 may be linked to the emerging half-metallicity due to Fe substitution.

  1. Preserving half-metallic surface states in Cr O2 : Insights into surface reconstruction rules

    Science.gov (United States)

    Deng, Bei; Shi, X. Q.; Chen, L.; Tong, S. Y.

    2018-04-01

    The issue of whether the half-metallic (HM) nature of Cr O2 could be retained at its surface has been a standing problem under debate for a few decades, but until now is still controversial. Here, based on the density functional theory calculations we show, in startling contrast to the previous theoretical understandings, that the surfaces of Cr O2 favorably exhibit a half-metallic-semiconducting (SmC) transition driven by means of a surface electronic reconstruction largely attributed to the participation of the unexpected local charge carriers (LCCs), which convert the HM double exchange surface state into a SmC superexchange state and in turn, stabilize the surface as well. On the basis of the LCCs model, a new insight into the surface reconstruction rules is attained. Our novel finding not only provided an evident interpretation for the widely observed SmC character of Cr O2 surface, but also offered a novel means to improve the HM surface states for a variety of applications in spintronics and superconductors, and promote the experimental realization of the quantum anomalous Hall effect in half-metal based systems.

  2. Half metallicity in bare BC{sub 2}N nanoribbons with zigzag edges

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hong, E-mail: lihong@ncut.edu.cn [College of Mechanical and Material Engineering, North China University of Technology, Beijing 100144 (China); Xiao, Xiang; Tie, Jun [College of Mechanical and Material Engineering, North China University of Technology, Beijing 100144 (China); Lu, Jing [State Key Laboratory of Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871 (China)

    2017-06-09

    We study the electronic and magnetic properties of bare zigzag BC{sub 2}N nanoribbons (ZBC{sub 2}NNRs) by using first principles calculations. The ZBC{sub 2}NNRs which we studied are assigned to four edge types, and we carefully examine the size effect and edge magnetic coupling orders. We find that the N edge and the C edge adjacent to N atoms have a ferromagnetic coupling, while the B edge and the C edge adjacent to B atoms have an anti-ferromagnetic coupling. These novel properties arise from the unsaturated edge with specific edge determined magnetic moment distribution. All the investigated ribbons exhibit magnetic ground states with room-temperature accessible half-metallic character, irrespective of the ribbon width. Our results suggest that ZBC{sub 2}NNRs can have potential applications in spintronics. - Highlights: • DFT study on bare zigzag BC{sub 2}N nanoribbons (ZBC{sub 2}NNRs). • All the studied bare ZBC{sub 2}NNRs are half-metals at room temperature. • The half-metal characters come from specific spin couplings on the edge atoms. • We predict bare ZBC{sub 2}NNRs as practical candidate for spintronics.

  3. Surface half-metallicity and stability of zinc-blende sodium monoselenide

    International Nuclear Information System (INIS)

    Tabatabaeifar, A.; Davatolhagh, S.; Moradi, M.

    2017-01-01

    Highlights: • Density functional study reveals. • Robust half-metallicity of zinc-blende NaSe (001) surfaces. • Stable against phase separation as indicated by negative formation energy. • Magnetically stable at room temperature because of high Curie temperature. • Surfaces are stable as indicated by low surface energies. • Therefore, zinc-blende NaSe promising candidate as spin injection material. - Abstract: The electronic structure and magnetic properties of relaxed (001) surfaces of the sp-electron half-metallic ferromagnet NaSe in the zinc-blende phase, are calculated on the basis of first principle density functional theory within the framework of self-consistent field plane wave pseudo-potential method, using the generalized gradient approximation for the exchange-correlation functional. The results of this study reveal that both Na- and Se-terminated surfaces retain the robust bulk half-metallic property. The negative value found for the bulk formation energy indicates that this material is stable against phase separation. We also obtain the surface energies and discuss their stability via the calculated bulk formation energy. The Curie temperature is estimated to be 920 K within mean field approximation, which is well above the room temperature. In the light of the above, zinc-blende NaSe appears to be a good candidate for spintronic applications as spin injection material.

  4. The half-metallic ferromagnet NiMnSb; a positron-annihilation study

    International Nuclear Information System (INIS)

    Hanssen, K.

    1988-04-01

    The electronic structure of NiMnSb is investigated by means of spin-polarized measurements of the angular correlation of annihilation radiation. NiMnSb is predicted to be a half-metallic ferromagnet. The experimental set-up and the application of the Korringa-Kohn-Rostoker (KKR) method to the calculation of the two-photon momentum density are discussed. To interpret the experimental data, the electronic structure, the Fermi surface and the two-photon momentum density have been calculated according to the KKR method. The calculations, based on self-consistent potentials evaluated according to the augmented-spherical-wave method, were performed scalar-relativistically. From the measured distribution the sum and difference of the spin-dependent momentum densities are obtained once integrated along three different directions in p(over→) space, namely , and . The distributions show a clear impression of the majority-spin Fermi-surface. A good quantitative agreement between theory and experiment is established. From this analysis a value for the 'three-photon-difference effect' in NiMnSb is established of (8.4±0.1).10 -3 . To test in particular the half-metallic nature of the band structure the experimental distributions are compared with theoretical ones obtained from modelled band structures in which small numbers of electrons near the Fermi level are transferred from one spin population to the other. The best agreement is obtained for a band occupation in which no electrons are transferred, i.e. for the half-metallic state

  5. Magnetic Weyl Semimetal in Quasi Two-dimensional Half Metallic Co$_3$Sn$_2$Se$_2$

    OpenAIRE

    Xu, Qiunan; Liu, Enke; Shi, Wujun; Muechler, Lukas; Felser, Claudia; Sun, Yan

    2017-01-01

    We have found a ferromagnetic Weyl semimetal (WSM) in half metallic Co$_3$Sn$_2$Se$_2$. The three pairs of Weyl points near Fermi level (E$_F$) are derived from nodal lines gapped by spin-orbit coupling (SOC). Though the Weyl points are 0.11 eV above the charge neutral point, Fermi arc related states in the cleaved surface can range from E$_F$ -0.15 to E$_F$ +0.11 eV in energy space, due to the surface bands dispersion. Hence, Weyl points related physics should be detected by surface measurem...

  6. Giant anomalous Hall angle in a half-metallic magnetic Weyl semimetal

    OpenAIRE

    Liu, Enke; Sun, Yan; Müchler, Lukas; Sun, Aili; Jiao, Lin; Kroder, Johannes; Süß, Vicky; Borrmann, Horst; Wang, Wenhong; Schnelle, Walter; Wirth, Steffen; Goennenwein, Sebastian T. B.; Felser, Claudia

    2017-01-01

    Magnetic Weyl semimetals (WSMs) with time reversal symmetry breaking exhibit Weyl nodes that act as monopoles of Berry curvature and are thus expected to generate a large intrinsic anomalous Hall effect (AHE). However, in most magnetic WSMs, the Weyl nodes are located far from the Fermi energy, making it difficult to observe the Weyl-node dominated intrinsic AHE in experiments. Here we report a novel half-metallic magnetic WSM in the Kagome-lattice Shandite compound Co3Sn2S2. The Weyl nodes, ...

  7. Critical behaviors of half-metallic ferromagnet Co3Sn2S2

    OpenAIRE

    Yan, Weinian; Zhang, Xiao; Shi, Qi; Yu, Xiaoyun; Zhang, Zhiqing; Wang, Qi; Li, Si; Lei, Hechang

    2018-01-01

    We have investigated the critical behavior of a shandite-type half-metal ferromagnet Co3Sn2S2. It exhibits a second-order paramagnetic-ferromagnetic phase transition with TC = 174 K. To investigate the nature of the magnetic phase transition, a detailed critical exponent study has been performed. The critical components beta, gamma, and delta determined using the modified Arrott plot, the Kouvel-Fisher method as well as the critical isotherm analysis are match reasonably well and follow the s...

  8. Disorder dependent half-metallicity in Mn2CoSi inverse Heusler alloy

    International Nuclear Information System (INIS)

    Singh, Mukhtiyar; Saini, Hardev S.; Thakur, Jyoti; Reshak, Ali H.; Kashyap, Manish K.

    2013-01-01

    Heusler alloys based thin-films often exhibit a degree of atomic disorder which leads to the lowering of spin polarization in spintronic devices. We present ab-initio calculations of atomic disorder effects on spin polarization and half-metallicity of Mn 2 CoSi inverse Heusler alloy. The five types of disorder in Mn 2 CoSi have been proposed and investigated in detail. The A2 a -type and B2-type disorders destroy the half-metallicity whereas it sustains for all disorders concentrations in DO 3a - and A2 b -type disorder and for smallest disorder concentration studied in DO 3b -type disorder. Lower formation energy/atom for A2 b -type disorder than other four disorders in Mn 2 CoSi advocates the stability of this disorder. The total magnetic moment shows a strong dependence on the disorder and the change in chemical environment. The 100% spin polarization even in the presence of disorders explicitly supports that these disorders shall not hinder the use of Mn 2 CoSi inverse Heusler alloy in device applications. - Graphical abstract: Minority-spin gap (E g↓ ) and HM gap (E sf ) as a function of concentrations of various possible disorder in Mn 2 CoSi inverse Heusler alloy. The squares with solid line (black color)/dotted line (blue color)/dashed line (red color) reperesents E g↓ for DO 3a -/DO 3b -/A2 b -type disorder in Mn 2 CoSi and the spheres with solid line (black color)/dottedline (blue color)/dashed line (red color) represents E sf for DO 3a -/DO 3b -/A2 b -type disorder in Mn 2 CoSi. - Highlights: • The DO 3 - and A2-type disorders do not affect the half-metallicity in Mn 2 CoSi. • The B2-type disorder solely destroys half-metallicity in Mn 2 CoSi. • The A2-type disorder most probable to occur out of all three types. • The total spin magnetic moment strongly depends on the disorder concentrations

  9. Robust band gap and half-metallicity in graphene with triangular perforations

    DEFF Research Database (Denmark)

    Gregersen, Søren Schou; Power, Stephen; Jauho, Antti-Pekka

    2016-01-01

    . The inclusion of spin polarization within a mean-field Hubbard approach gives rise to a large overall magnetic moment at each antidot due to the sublattice imbalance imposed by the triangular geometry. Half-metallic behavior arises from the formation of spin-split dispersive states near the Fermi energy...... disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag......, and furthermore, of exploiting the strong spin dependence of the system for spintronic applications....

  10. Tunneling Evidence of Half-Metallic Ferromagnetism in La(0.7)Ca(0.3)MnO(3)

    Science.gov (United States)

    Wei, J. Y. T.; Yeh, N. C.; Vasquez, R. P.

    1997-01-01

    Direct experimental evidence of half-metallic density of states (DOS) is observed by scanning tunneling spectroscopy on ferromagnetic La(0.7)Ca(0.3)MnO(3) which exhibits colossal magnetoresistance (SMR).

  11. Half-metallic ferromagnetism with low magnetic moment in zinc-blende TiBi from first-principles calculations

    International Nuclear Information System (INIS)

    Chen, Zhi-Yuan; Xu, Bin; Gao, G.Y.

    2013-01-01

    The structural, electronic and magnetic properties of zinc-blende TiBi are investigated by using the first-principles full-potential linearized augmented plane-wave method. It is found that zinc-blende TiBi exhibits half-metallic ferromagnetism with the energy gap of 1.39 eV in the minority-spin channel. The calculated total magnetic moment of 1.00 µ B per formula unit mainly originates from the Ti atom. We also show that the half-metallicity of zinc-blende TiBi can be maintained up to 3% compression and 5% expansion of lattice constant with respect to the equilibrium lattice, and zinc-blende TiBi is still half-metallic when the spin–orbit coupling is considered. The robust half-metallicity and low magnetic moment make zinc-blende TiBi a potential candidate for spintronic applications. - Highlights: • Half-metallic ferromagnetism in zinc-blende TiBi. • Zinc-blende TiBi has low magnetic moment of 1.00 µ B /f.u. • Spin–orbit coupling does not destroy the half-metallicity of zinc-blende TiBi

  12. 100% spin accumulation in non-half-metallic ferromagnet-semiconductor junctions

    International Nuclear Information System (INIS)

    Petukhov, A G; Niggemann, J; Smelyanskiy, V N; Osipov, V V

    2007-01-01

    We show that the spin polarization of electron density in non-magnetic degenerate semiconductors can achieve 100%. The effect of 100% spin accumulation does not require a half-metallic ferromagnetic contact and can be realized in ferromagnet-semiconductor FM-n + -n junctions even at moderate spin selectivity of the FM-n + contact when the electrons with spin 'up' are extracted from n semiconductor through the heavily doped n + layer into the ferromagnet and the electrons with spin 'down' are accumulated near the n + -n interface. We derived a general equation relating spin polarization of the current to that of the electron density in non-magnetic semiconductors. We found that the effect of complete spin polarization is achieved near the n + -n interface when the concentration of the spin 'up' electrons tends to zero in this region while the diffusion current of these electrons remains finite

  13. Magnetic and electronic properties of half-metallic ferromagnetic Mn-stabilised zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Maznichenko, Igor; Daene, Markus; Hergert, Wolfram; Mertig, Ingrid [Martin-Luther-Univ. Halle-Wittenberg, Inst. Phys., 06099 Halle (Germany); Ernst, Arthur; Ostanin, Sergey; Sandratskii, Leonid; Bruno, Patrick [Max-Planck-Inst. Mikrostrukturphys., Weinberg 2, 06120 Halle (Germany); Bergqvist, Lars [Dept. Phys., Uppsala Univ., Box 530, 751 21 Uppsala (Sweden); Hughes, Ian; Staunton, Julie [Dept. Phys., Univ. Warwick, Coventry CV4 7AL (United Kingdom); Kudrnovsky, Josef [Max-Planck-Inst. Mikrostrukturphys., Weinberg 2, 06120 Halle (Germany); Inst. Phys., Acad. Sci. of the Czech Republic, Na Slovance 2, 18221 Prague (Czech Republic)

    2007-07-01

    The investigations of the manganese stabilised cubic zirconia (Mn-SZ) show that this dilute magnetic semiconductors possess unique magnetic properties. Based on ab-initio electronic structure calculations which include the effects of thermally excited magnetic fluctuations, the autors predict Mn-SZ to be ferromagnetic for a wide range of Mn concentration up to high T{sub C}. It was found that this material, which is well known both as a diamond imitation and as a catalyst, is halfmetallic with majority and minority spin states of the Mn impurities lying in the wide band gap of zirconia. The high T{sub C} ferromagnetism is robust against oxygen vacancies and against the distribution of Mn impurities on the Zr fcc sublattice. This work responds to the question concerning the key electronic and structure factors behind an optimal doping. The autors propose this stable half-metallic ferromagnet to be a promising candidate for future spintronics applications.

  14. The computational design of zinc-blende half-metals and their nanostructures

    International Nuclear Information System (INIS)

    Shirai, Masafumi

    2004-01-01

    The influence of atomic disorder and heterointerfaces with III-V semiconductors on the electronic and magnetic properties of zinc-blende (ZB) CrAs is studied by ab initio calculations based on density-functional theory. Antisite Cr spins are coupled antiferromagnetically with the Cr spins at the ordinary sites, while the ferromagnetic coupling between the Cr spins at the ordinary sites is robust against defect formation. The degree of spin polarization is not reduced significantly by the impurity bands formed in the minority spin energy gap. In the ZB CrAs/GaAs junction, relatively high spin polarization is retained even at the interface in contrast to usual half-metal/semiconductor heterojunctions. Complete spin polarization is also preserved throughout ZB CrAs/GaAs multilayers and it is insensitive to the substitutional disorder between Cr and Ga sites

  15. Hydrogenated Graphene Nanoflakes: Semiconductor to Half-Metal Transition and Remarkable Large Magnetism

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Yungang; Wang, Zhiguo; Yang, Ping; Sun, Xin; Zu, Xiaotao; Gao, Fei

    2012-03-08

    The electronic and magnetic properties of graphene nanoflakes (GNFs) can be tuned by patterned adsorption of hydrogen. Controlling the H coverage from bare GNFs to half hydrogenated and then to fully hydrogenated GNFs, the transformation of small-gap semiconductor {yields} half-metal {yields} wide-gap semiconductor occurs, accompanied by a magnetic {yields} magnetic {yields} nonmagnetic transfer and a nonmagnetic {yields} magnetic {yields} nonmagnetic transfer for triangular and hexagonal nanoflakes, respectively. The half hydrogenated GNFs, associated with strong spin polarization around the Fermi level, exhibit the unexpected large spin moment that is scaled squarely with the size of flakes. The induced spin magnetizations of these nanoflakes align parallel and lead to a substantial collective character, enabling the half hydrogenated GNFs to be spin-filtering flakes. These hydrogenation-dependent behaviors are then used to realize an attractive approach to engineer the transport properties, which provides a new route to facilitate the design of tunable spin devices.

  16. Anomalous conductance oscillations and half-metallicity in atomic Ag-O chains

    DEFF Research Database (Denmark)

    Strange, Mikkel; Thygesen, Kristian Sommer; Sethna, James P

    2008-01-01

    . The conductances of the chains exhibit weak even-odd oscillations around an anomalously low value of 0.1G(0) (G(0) = 2e(2)/h) which coincide with the averaged experimental conductance in the long chain limit. The unusual conductance properties are explained in terms of a resonating-chain model, which takes...... the reflection probability and phase shift of a single bulk-chain interface as the only input. The model also explains the conductance oscillations for other metallic chains.......Using spin density functional theory, we study the electronic and magnetic properties of atomically thin, suspended chains containing silver and oxygen atoms in an alternating sequence. Chains longer than 4 atoms develop a half-metallic ground state implying fully spin-polarized charge carriers...

  17. Half-metallic ferromagnetism in nitrogen - doped ionic insulator (Li2O): a DFT study

    International Nuclear Information System (INIS)

    Eithiraj, R.D.; Kalpana, G.

    2010-01-01

    The tight binding linear muffin-tin orbital (TB-LMTO) method, is used to study the electronic structure and magnetism in nitrogen - doped Li 2 O (antifluorite - CaF 2 structure). Total energy calculations show that the antifluorite ferromagnetic state is more stable than the antifluorite non-magnetic state at equilibrium volume. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The calculations reveal that non-magnetic impurities can induce stable half-metallic ferromagnetic ground state in Li 2 O. The magnetic moment of nitrogen doped Li 2 O can be tuned over a range between 1.00 μ B and 3.00 μ B by changing the concentration of nitrogen from 25% to 75%. (author)

  18. Ultra-low magnetic damping in metallic and half-metallic systems

    Science.gov (United States)

    Shaw, Justin

    The phenomenology of magnetic damping is of critical importance to devices which seek to exploit the electronic spin degree of freedom since damping strongly affects the energy required and speed at which a device can operate. However, theory has struggled to quantitatively predict the damping, even in common ferromagnetic materials. This presents a challenge for a broad range of applications in magnonics, spintronics and spin-orbitronics that depend on the ability to precisely control the damping of a material. I will discuss our recent work to precisely measure the intrinsic damping in several metallic and half-metallic material systems and compare experiment with several theoretical models. This investigation uncovered a metallic material composed of Co and Fe that exhibit ultra-low values of damping that approach values found in thin film YIG. Such ultra-low damping is unexpected in a metal since magnon-electron scattering dominates the damping in conductors. However, this system possesses a distinctive feature in the bandstructure that minimizes the density of states at the Fermi energy n(EF). These findings provide the theoretical framework by which such ultra-low damping can be achieved in metallic ferromagnets and may enable a new class of experiments where ultra-low damping can be combined with a charge current. Half-metallic Heusler compounds by definition have a bandgap in one of the spin channels at the Fermi energy. This feature can also lead to exceptionally low values of the damping parameter. Our results show a strong correlation of the damping with the order parameter in Co2MnGe. Finally, I will provide an overview of the recent advances in achieving low damping in thin film Heusler compounds.

  19. Room temperature ferromagnetism and half metallicity in nickel doped ZnS: Experimental and DFT studies

    Energy Technology Data Exchange (ETDEWEB)

    Akhtar, Muhammad Saeed [School of Materials, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); Centre of Excellence in Solid State Physics, University of the Punjab, Lahore 54590 (Pakistan); Malik, Mohammad Azad, E-mail: Azad.malik@manchester.ac.uk [School of Materials, The University of Manchester, Oxford Road, Manchester M13 9PL (United Kingdom); Riaz, Saira; Naseem, Shahzad [Centre of Excellence in Solid State Physics, University of the Punjab, Lahore 54590 (Pakistan)

    2015-06-15

    The nickel doped nanocrystalline ZnS thin films were deposited onto glass substrates by chemical bath deposition (CBD). Also ZnS:Ni nanoparticles were synthesized by CBD/co-precipitation method. Powder X-ray diffraction (p-XRD) studies demonstrate that both thin films and nanoparticles correspond to sphalerite (cubic) phase of ZnS with slight shift towards higher 2θ values due to incorporation of nickel in the ZnS lattice. The crystallite sizes estimated by Scherrer equation were 4 and 2.6 nm for ZnNiS thin films and nanoparticles, respectively. Scanning Electron Microscopy (SEM) images reveal that the morphology of thin films is based on quasi-spherical particles with nano scale dimensions. Energy Dispersive X-ray (EDX) spectroscopy confirms that the as-deposited thin films have a stoichiometry consistent with the nickel doped ZnS. Full-potential linearized augmented plane wave (FP-L/APW) method based on spin-polarized density functional theory (DFT) was employed to investigate the electronic and magnetic properties of ZnNiS for the doping concentration. Exchange-correlation functional was studied using generalized gradient approximation (GGA + U) method. Electronic band structures and density of states (DOS) demonstrate 100% spin polarization (half metallicity) with ferromagnetic exchange interactions. Superconducting quantum interference device (SQUID) analysis confirms the theoretical observation of ferromagnetism in nickel doped ZnS. These ZnS based half metallic ferromagnets seem to have virtuous applications in future spintronic devices. - Highlights: • ZnS.Ni thin films and nanoparticles were deposited onto glass substrates by CBD. • p-XRD correspond to sphalerite (cubic) phase of ZnS with slight shift in peaks. • DFT was employed to investigate the properties of ZnS.Ni. • DOS demonstrate 100% spin polarization with ferromagnetic exchange interactions. • SQUID analysis confirms the theoretical observations of nickel doped ZnS.

  20. The half-metallic ferromagnet NiMnSb a positron-annihilation study

    International Nuclear Information System (INIS)

    Hanssen, K.E.H.M.

    1988-01-01

    The electronic structure of NiMnSb is investigated by means of spin-polarized measurements of the angular correlation of annihilation radiation. NiMnSb is predicted to be a half metallic ferromagnet: the electrons of one spin direction are metallic, whereas the electrons of the opposite spin direction are semiconducting. The key question underlying this thesis was whether this is indeed true. After a general introduction the angular correlation set-up is described. The measurements are performed in a two-dimensional geometry, so that both angles in the angular correlation could be resolved. The measured distributions correspond to once-integrated two-photon momentum densities. By making use of the inherent partial polarization of the position beam and by aligning the electron-spin populations in the sample by means of an external magnetic field spin-polarized results can be obtained. After a short summary of the treatment of the (raw) angular-correlation data. The application of the Knorringa-Kohn-Rostoker (KKR) formalism to the calculation of the two-photon momentum density is discussed. To interpret the NiMnSb data, the electronic structure, the Fermi surface and the two-photon momentum densities have been obtained once integrated along three different directions inimpulse space. The difference distributions show a clear impression of the majority-spin Fermi surface. A good quantitative overall agreement between theory and experiment is established. From this analysis a value for the three-photon difference effect in NiMnSb has been obtained. To test the half-metallic nature of the band structure the experimental distributions are compared with theoretical ones obtained from modelled band structures in which small numbers of electrons near the Fermi level are transported from one spin population to the other. 167 refs.; 27 figs.; 7 tabs

  1. EDITORIAL: New materials with high spin polarization: half-metallic Heusler compounds

    Science.gov (United States)

    Felser, Claudia; Hillebrands, Burkard

    2007-03-01

    The development of magnetic Heusler compounds, specifically designed as materials for spintronic applications, has made tremendous progress in the very recent past [1-21]. Heusler compounds can be made as half-metals, showing a high spin polarization of the conduction electrons of up to 100% [1]. These materials are exceptionally well suited for applications in magnetic tunnel junctions acting, for example, as sensors for magnetic fields. The tunnelling magneto-resistance (TMR) effect is the relative change in the electrical resistance upon application of a small magnetic field. Tunnel junctions with a TMR effect of 580% at 4 K were reported by the group of Miyazaki and Ando [1], consisting of two Co2MnSi Heusler electrodes. High Curie temperatures were found in Co2 Heusler compounds with values up to 1120 K in Co2FeSi [2]. The latest results are for a TMR device made from the Co2FeAl0.5Si0.5 Heusler compound and working at room temperature with a TMR effect of 174% [3]. The first significant magneto-resistance effect was discovered in Co2Cr0.6Fe0.4Al (CCFA) in Mainz [4]. With the classical Heusler compound CCFA as one electrode, the record TMR effect at 4 K is 240% [5]. Positive and negative TMR values at room temperature utilizing magnetic tunnel junctions with one Heusler compound electrode render magnetic logic possible [6]. Research efforts exist, in particular, in Japan and in Germany. The status of research as of winter 2005 was compiled in a recent special volume of Journal of Physics D: Applied Physics [7-20]. Since then specific progress has been made on the issues of (i) new advanced Heusler materials, (ii) advanced characterization, and (iii) advanced devices using the new materials. In Germany, the Mainz and Kaiserslautern based Research Unit 559 `New Materials with High Spin Polarization', funded since 2004 by the Deutsche Forschungsgemeinschaft, is a basic science approach to Heusler compounds, and it addresses the first two topics in particular

  2. First-principles study on half-metallic zinc-blende CrS and its (001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Bin, E-mail: hnsqxb@163.com [Department of Mathematics and Information Sciences, North China university of Water Resources and Electric Power, Zhengzhou 450011 (China); Chen, Leiming [Zhengzhou Institute of Aeronautical Industry Management, Zhengzhou, 450015 (China)

    2016-11-01

    Half-metallic magnets with complete (100%) spin polarization have attracted growing interest due to the potential in spintronic applications. In this paper, we use the first-principles calculations to explain the seeming contradiction between the recent experimental ferromagnetism (Demper et al., 2012 [22]) and the previous theoretical antiferromagnetic ground state for half-metallic zinc-blende CrS, and the experimental ferromagnetism of zinc-blende CrS arises from the substrate effect. We also show that both Cr- and S-terminated (001) surfaces of CrS preserve the bulk half-metallicity. The calculated surface energy indicates that the S-terminated (001) surface is more stable than the Cr-terminated (001) surface within the whole effective Cr chemical potentials, and thus the S-terminated (001) surface is more likely than the Cr-terminated (001) surface when the CrS thin films are grown on ZnSe substrate.

  3. Electric-Field-Driven Dual Vacancies Evolution in Ultrathin Nanosheets Realizing Reversible Semiconductor to Half-Metal Transition.

    Science.gov (United States)

    Lyu, Mengjie; Liu, Youwen; Zhi, Yuduo; Xiao, Chong; Gu, Bingchuan; Hua, Xuemin; Fan, Shaojuan; Lin, Yue; Bai, Wei; Tong, Wei; Zou, Youming; Pan, Bicai; Ye, Bangjiao; Xie, Yi

    2015-12-02

    Fabricating a flexible room-temperature ferromagnetic resistive-switching random access memory (RRAM) device is of fundamental importance to integrate nonvolatile memory and spintronics both in theory and practice for modern information technology and has the potential to bring about revolutionary new foldable information-storage devices. Here, we show that a relatively low operating voltage (+1.4 V/-1.5 V, the corresponding electric field is around 20,000 V/cm) drives the dual vacancies evolution in ultrathin SnO2 nanosheets at room temperature, which causes the reversible transition between semiconductor and half-metal, accompanyied by an abrupt conductivity change up to 10(3) times, exhibiting room-temperature ferromagnetism in two resistance states. Positron annihilation spectroscopy and electron spin resonance results show that the Sn/O dual vacancies in the ultrathin SnO2 nanosheets evolve to isolated Sn vacancy under electric field, accounting for the switching behavior of SnO2 ultrathin nanosheets; on the other hand, the different defect types correspond to different conduction natures, realizing the transition between semiconductor and half-metal. Our result represents a crucial step to create new a information-storage device realizing the reversible transition between semiconductor and half-metal with flexibility and room-temperature ferromagnetism at low energy consumption. The as-obtained half-metal in the low-resistance state broadens the application of the device in spintronics and the semiconductor to half-metal transition on the basis of defects evolution and also opens up a new avenue for exploring random access memory mechanisms and finding new half-metals for spintronics.

  4. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    International Nuclear Information System (INIS)

    Richard T. Scalettar; Warren E. Pickett

    2005-01-01

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals

  5. Photoemission study of electronic structure of the half-metallic ferromagnet Co3Sn2S2

    Science.gov (United States)

    Holder, M.; Dedkov, Yu. S.; Kade, A.; Rosner, H.; Schnelle, W.; Leithe-Jasper, A.; Weihrich, R.; Molodtsov, S. L.

    2009-05-01

    Surface electronic structure of polycrystalline and single-crystalline samples of the half-metallic ferromagnet Co3Sn2S2 was studied by means of angle-resolved and core-level photoemissions. The experiments were performed in temperature regimes both above and below a Curie temperature of 176.9 K. The spectroscopic results are compared to local-spin density approximation band-structure calculations for the bulk samples. It is found that the surface sensitive experimental data are generally reproduced by the bulk computation suggesting that the theoretically predicted half-metallic properties of Co3Sn2S2 are retained at the surface.

  6. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Scalettar, Richard T.; Pickett, Warren E.

    2004-07-01

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (1) Mott transitions in transition metal oxides, (2) magnetism in half-metallic compounds, and (3) large volume-collapse transitions in f-band metals.

  7. High-Pressure Thermodynamic Properties of f-electron Metals, Transition Metal Oxides, and Half-Metallic Magnets

    Energy Technology Data Exchange (ETDEWEB)

    Richard T. Scalettar; Warren E. Pickett

    2005-08-02

    This project involves research into the thermodynamic properties of f-electron metals, transition metal oxides, and half-metallic magnets at high pressure. These materials are ones in which the changing importance of electron-electron interactions as the distance between atoms is varied can tune the system through phase transitions from localized to delocalized electrons, from screened to unscreened magnetic moments, and from normal metal to one in which only a single spin specie can conduct. Three main thrusts are being pursued: (i) Mott transitions in transition metal oxides, (ii) magnetism in half-metallic compounds, and (iii) large volume-collapse transitions in f-band metals.

  8. Virtual half-metallicity at the CoS2/FeS2 interface induced by strain

    KAUST Repository

    Nazir, Safdar

    2013-01-01

    Spin polarized ab initio calculations based on density functional theory are performed to investigate the electronic and magnetic properties of the interface between the ferromagnetic metal CoS2 and the nonmagnetic semiconductor FeS2. Relaxation of the interface structure is taken into account by atomic force minimization. We find that both Co and Fe are close to half-metallicity at the interface. Tensile strain is shown to strongly enhance the spin polarization so that a virtually half-metallic interface can be achieved, for comparably moderate strain. © 2012 The Royal Society of Chemistry.

  9. The Two-Dimensional MnO2/Graphene Interface: Half-metallicity and Quantum Anomalous Hall State

    KAUST Repository

    Gan, Liyong

    2015-10-07

    We explore the electronic properties of the MnO2/graphene interface by first-principles calculations, showing that MnO2 becomes half-metallic. MnO2 in the MnO2/graphene/MnO2 system provides time-reversal and inversion symmetry breaking. Spin splitting by proximity occurs at the Dirac points and a topologically nontrivial band gap is opened, enabling a quantum anomalous Hall state. The half-metallicity, spin splitting, and size of the band gap depend on the interfacial interaction, which can be tuned by strain engineering.

  10. The Two-Dimensional MnO2/Graphene Interface: Half-metallicity and Quantum Anomalous Hall State

    KAUST Repository

    Gan, Liyong; Zhang, Qingyun; Guo, Chun-Sheng; Schwingenschlö gl, Udo; Zhao, Yong

    2015-01-01

    We explore the electronic properties of the MnO2/graphene interface by first-principles calculations, showing that MnO2 becomes half-metallic. MnO2 in the MnO2/graphene/MnO2 system provides time-reversal and inversion symmetry breaking. Spin splitting by proximity occurs at the Dirac points and a topologically nontrivial band gap is opened, enabling a quantum anomalous Hall state. The half-metallicity, spin splitting, and size of the band gap depend on the interfacial interaction, which can be tuned by strain engineering.

  11. Nondegenerate valleys in the half-metallic ferromagnet Fe/WS 2

    Science.gov (United States)

    Messaoudi, Omar; Ibañez-Azpiroz, Julen; Bouzar, Hamid; Lounis, Samir

    2018-01-01

    We present a first-principles investigation of the electronic properties of monolayer WS2 coated with an overlayer of Fe. Our ab initio calculations reveal that the system is a half-metallic ferromagnet with a gap of ˜1 eV for the majority spin channel. Furthermore, the combined effect of time-reversal symmetry breaking due to the magnetic Fe overlayer and the large spin-orbit coupling induced by W gives rise to nondegenerate K and K' valleys. This has a tremendous impact on the excited-state properties induced by externally applied circularly polarized light. Our analysis demonstrates that the latter induces a singular hot-spot structure of the transition probability around the K and K' valleys for right and left circular polarization, respectively. We trace back the emergence of this remarkable effect to the strong momentum dependent spin-noncollinearity of the valence band involved. As a main consequence, a strong valley-selective magnetic circular dichroism is obtained, making this system a prime candidate for spintronics and photonics applications.

  12. Photoinduced Spin Disorder in Half-Metal CrO2 films

    Institute of Scientific and Technical Information of China (English)

    WU Xue-Wei; NIU Dong-Lin; LIU Xiao-Jun

    2006-01-01

    @@ We investigate the photoinduced effects on the spin state for half-metallic ferromagnet CrO2 (TC~390 K), in which the conducting electrons are totally polarized, by means of the time-resolved pump-probe method at the temperature range from 300K to 470K. A significant negative change △T/T for the transmittance spectrum at 1.55eV under photo-excitation is found. The △T/T value monotonically decreases on approaching to TC from the low temperature side, suggesting a photoinduced spin disorder state. Furthermore, we calculate the saturation magnetization MS of CrO2 in both the ground and photo-excited states by using the local-spin-density approximation plus U (LSDA+U) method, and find a decrease of the MS-value in the photo-excited state. The suppressed MS-value in the photo-excited state is consistent with the experimental data.

  13. GMAG Dissertation Award Talk: Zero-moment Half-Metallic Ferrimagnetic Semiconductors

    Science.gov (United States)

    Jamer, Michelle E.

    2015-03-01

    Low- and zero-moment half-metallic ferrimagnetic semiconductors have been proposed for advanced applications, such as nonvolatile RAM memory and quantum computing. These inverse-Heusler materials could be used to generate spin-polarized electron or hole currents without the associated harmful fringing magnetic fields. Such materials are expected to exhibit low to zero magnetic moment at room temperature, which makes them well-positioned for future spin-based devices. However, these compounds have been shown to suffer from disorder. This work focuses on the synthesis of these compounds and the investigation of their structural, magnetic, and transport properties. Cr2CoGa and Mn3Al thin films were synthesized by molecular beam epitaxy, and V3Al and Cr2CoAl were synthesized via arc-melting. Rietveld analysis was used to determine the degree of ordering in the sublattices as a function of annealing. The atomic moments were measured by X-ray magnetic circular and linear dichroism confirmed antiferromagnetic alignment of sublattices and the desired near-zero moment in several compounds. In collaboration with George E. Sterbinsky, Photon Sciences Directorate, Brookhaven National Laboratory; Dario Arena Photon Sciences Directorate, Brookhaven National Laboratory; Laura H. Lewis, Chemical Engineering, Northeastern University; and Don Heiman, Physics, Northeastern University. NSF-ECCS-1402738, NSF-DMR-0907007.

  14. Robust band gap and half-metallicity in graphene with triangular perforations

    Science.gov (United States)

    Gregersen, Søren Schou; Power, Stephen R.; Jauho, Antti-Pekka

    2016-06-01

    Ideal graphene antidot lattices are predicted to show promising band gap behavior (i.e., EG≃500 meV) under carefully specified conditions. However, for the structures studied so far this behavior is critically dependent on superlattice geometry and is not robust against experimentally realistic disorders. Here we study a rectangular array of triangular antidots with zigzag edge geometries and show that their band gap behavior qualitatively differs from the standard behavior which is exhibited, e.g., by rectangular arrays of armchair-edged triangles. In the spin unpolarized case, zigzag-edged antidots give rise to large band gaps compared to armchair-edged antidots, irrespective of the rules which govern the existence of gaps in armchair-edged antidot lattices. In addition the zigzag-edged antidots appear more robust than armchair-edged antidots in the presence of geometrical disorder. The inclusion of spin polarization within a mean-field Hubbard approach gives rise to a large overall magnetic moment at each antidot due to the sublattice imbalance imposed by the triangular geometry. Half-metallic behavior arises from the formation of spin-split dispersive states near the Fermi energy, reducing the band gaps compared to the unpolarized case. This behavior is also found to be robust in the presence of disorder. Our results highlight the possibilities of using triangular perforations in graphene to open electronic band gaps in systems with experimentally realistic levels of disorder, and furthermore, of exploiting the strong spin dependence of the system for spintronic applications.

  15. Development of half metallicity within mixed magnetic phase of Cu1‑x Co x MnSb alloy

    Science.gov (United States)

    Bandyopadhyay, Abhisek; Neogi, Swarup Kumar; Paul, Atanu; Meneghini, Carlo; Bandyopadhyay, Sudipta; Dasgupta, Indra; Ray, Sugata

    2018-05-01

    Cubic half-Heusler Cu1‑x Co x MnSb () compounds have been investigated both experimentally and theoretically for their magnetic, transport and electronic properties in search of possible half metallic antiferromagnetism. The systems (Cu,Co)MnSb are of particular interest as the end member alloys CuMnSb and CoMnSb are semi metallic (SM) antiferromagnetic (AFM) and half metallic (HM) ferromagnetic (FM), respectively. Clearly, Co-doping at the Cu-site of CuMnSb introduces changes in the carrier concentration at the Fermi level that may lead to half metallic ground state but there remains a persistent controversy whether the AFM to FM transition occurs simultaneously. Our experimental results reveal that the AFM to FM magnetic transition occurs through a percolation mechanism where Co-substitution gradually suppresses the AFM phase and forces FM polarization around every dopant cobalt. As a result a mixed magnetic phase is realized within this composition range while a nearly HM band structure is developed already at the 10% Co-doping. Absence of T 2 dependence in the resistivity variation at low T-region serves as an indirect proof of opening up an energy gap at the Fermi surface in one of the spin channels. This is further corroborated by the ab initio electronic structure calculations that suggests that a nearly ferromagnetic half-metallic ground state is stabilized by Sb-p holes produced upon Co doping.

  16. Quasiparticle density of states in a half metal in the presence of odd-frequency Cooper pairs

    NARCIS (Netherlands)

    Asano, Yasuhiro; Yokoyama, Takehito; Tanaka, Yukio; Golubov, Alexandre Avraamovitch

    2008-01-01

    We study the local density of states in a half metal sandwiched by the two superconductors. The spin-flip scattering at the junction interface opens the Josephson channels of the odd-frequency spin-triplet s-wave Cooper pairs. The penetration of the odd-frequency pairs enhances the quasiparticle

  17. Spin wave propagation detected over 100 μm in half-metallic Heusler alloy Co2MnSi

    Science.gov (United States)

    Stückler, Tobias; Liu, Chuanpu; Yu, Haiming; Heimbach, Florian; Chen, Jilei; Hu, Junfeng; Tu, Sa; Alam, Md. Shah; Zhang, Jianyu; Zhang, Youguang; Farrell, Ian L.; Emeny, Chrissy; Granville, Simon; Liao, Zhi-Min; Yu, Dapeng; Zhao, Weisheng

    2018-03-01

    The field of magnon spintronics offers a charge current free way of information transportation by using spin waves (SWs). Compared to forward volume spin waves for example, Damon-Eshbach (DE) SWs need a relatively weak external magnetic field which is suitable for small spintronic devices. In this work we study DE SWs in Co2MnSi, a half-metallic Heusler alloy with significant potential for magnonics. Thin films have been produced by pulsed laser deposition. Integrated coplanar waveguide (CPW) antennas with different distances between emitter and detection antenna have been prepared on a Co2MnSi film. We used a vector network analyzer to measure spin wave reflection and transmission. We observe spin wave propagation up to 100 μm, a new record for half-metallic Heusler thin films.

  18. Investigation of spin-gapless semiconductivity and half-metallicity in Ti2MnAl-based compounds

    International Nuclear Information System (INIS)

    Lukashev, P.; Staten, B.; Hurley, N.; Kharel, P.; Gilbert, S.; Fuglsby, R.; Huh, Y.; Valloppilly, S.; Zhang, W.; Skomski, R.; Sellmyer, D. J.; Yang, K.

    2016-01-01

    The increasing interest in spin-based electronics has led to a vigorous search for new materials that can provide a high degree of spin polarization in electron transport. An ideal candidate would act as an insulator for one spin channel and a conductor or semiconductor for the opposite spin channel, corresponding to the respective cases of half-metallicity and spin-gapless semiconductivity. Our first-principle electronic-structure calculations indicate that the metallic Heusler compound Ti 2 MnAl becomes half-metallic and spin-gapless semiconducting if half of the Al atoms are replaced by Sn and In, respectively. These electronic structures are associated with structural transitions from the regular cubic Heusler structure to the inverted cubic Heusler structure.

  19. The stability and half-metallicity of (001) surface and (001) interface based on zinc blende MnAs

    Science.gov (United States)

    Han, Hongpei; Feng, Tuanhui; Zhang, Chunli; Feng, Zhibo; Li, Ming; Yao, K. L.

    2018-06-01

    Motivated by the growth of MnAs/GaAs thin films in many experimental researches, we investigate the electronic and magnetic properties of bulk, (001) surfaces and (001) interfaces for zinc blende MnAs by means of first-principle calculations. It is confirmed that zinc blende MnAs is a nearly half-metallic ferromagnet with 4.00 μB magnetic moment. The calculated density of states show that the half-metallicity exists in As-terminated (001) surface while it is lost in Mn-terminated (001) surface. For the (001) interfaces of MnAs with semiconductor GaAs, it is found that As-Ga and Mn-As interfaces not only have higher spin polarization but also are more stable among the four considered interfaces. Our results would be helpful to grow stable and high polarized thin films or multilayers for the practical applications of spintronic devices.

  20. Half-metallicity and ferromagnetism of TcX (X=C, Si and Ge) in zinc blende structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yong [College of Science, Yanshan University, Qinhuangdao 066004 (China); Physics Department, Brock University, St. Catharines, ON, Canada L2S 3A1 (Canada); Xing, Yue [College of Science, Yanshan University, Qinhuangdao 066004 (China); Bose, S.K., E-mail: sbose@brocku.ca [Physics Department, Brock University, St. Catharines, ON, Canada L2S 3A1 (Canada); Zhao, Yong-Hong [Department of Physics, Sichuan Normal University, Chengdu 610068 (China)

    2013-02-15

    We report results of a first-principles density-functional study of three binary transition-metal compounds TcX (X=C, Si and Ge) in the hypothetical cubic zinc blende (ZB) structure. Our calculations are based on the full potential linear augmented plane wave (FP-LAPW) plus local orbitals method, together with generalized gradient approximation for the exchange-correlation potential. Half-metallic (HM) ferromagnetism is observed in these binary compounds for their optimized cell volumes. In the HM state, these compounds possess an integer magnetic moment (1.000{mu}{sub B}) per formula unit, which is one of the important characteristics of half-metallic ferromagnets (HMFs). The ferromagnetic (FM) state is found to be stable for ZB TcC, TcSi and TcGe against the nonmagnetic (NM) and antiferromagnetic (AFM) states. Calculations show that half-metallicity can be maintained for a wide range of lattice constants in these binary compounds. Density functional calculations of exchange interactions and the Curie temperatures reveal similar trends for the three compounds with respect to the lattice parameter. These compounds are compatible with the traditional semiconductors, and could be useful in spin-electronics and other applications. The most important aspect of this work is to explore the possibility of not only magnetism, but HM ferromagnetism in compounds involving NM elements and 4d transition element Tc. - Highlights: Black-Right-Pointing-Pointer We study magnetism of the compounds TcSi, TcC, and TcGe. Black-Right-Pointing-Pointer These compounds, with nonmagnetic constituents, are found to be ferromagnetic. Black-Right-Pointing-Pointer They show robust half-metallicity in zinc blende structure. Black-Right-Pointing-Pointer Estimated Curie temperatures suggest that synthesis of these compounds is worth pursuing.

  1. Half-metallicity of zinc blend YSi and YSi/CdTe interfaces: By modified Becke–Johnson density functional calculations

    International Nuclear Information System (INIS)

    Fan, S.W.; Li, W.B.; Yang, L.; Huang, X.P.; Ding, L.J.; Yao, K.L.

    2015-01-01

    Abstracts: Utilizing the full potential linearized augment plane wave method with the modified Becke–Johnson potential, the half-metallicity and electronic structures of zinc blend YSi and YSi/CdTe interfaces were investigated. Calculations show the equilibrium lattice parameter for zinc blend YSi is 6.57 Angstrom, which is good compatibility with CdTe. Under theoretical equilibrium lattice parameters, zinc blend YSi is a half-metallic ferromagnet. The total magnetic moment is 1.00 μ B per cell. Electronic structures show the half-metallic gap is 0.391 eV and p-d hybridization mechanism plays a crucial role in forming half-metallic ferromagnetism. Half-metallic ferromagnetism preserved in YSi/CdTe interfaces implies CdTe would be a promising substrate for epitaxial growth zinc blend YSi films. Negative cohesive energy and heat of formation indicate zinc blend YSi could be fabricated experimentally. - Highlights: • Zinc blend YSi is good compatibility with CdTe. • Zinc blend YSi is a half-metallic ferromagnet with 0.391 eV half-metallic gap. • Negative cohesive energy and heat of formation indicate YSi could be synthesized. • Half-metallicity for YSi/CdTe slabs shows CdTe could be used to fabricate YSi film

  2. Half-metallicity of zinc blend YSi and YSi/CdTe interfaces: By modified Becke–Johnson density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fan, S.W., E-mail: fansw1129@126.com [Department of Physics, China Three Gorges University, Yichang 443002 (China); Li, W.B. [School of Physics and Chemistry, Henan Polytechnic University, Jiaozuo 454000 (China); Yang, L.; Huang, X.P.; Ding, L.J. [Department of Physics, China Three Gorges University, Yichang 443002 (China); Yao, K.L. [School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2015-08-01

    Abstracts: Utilizing the full potential linearized augment plane wave method with the modified Becke–Johnson potential, the half-metallicity and electronic structures of zinc blend YSi and YSi/CdTe interfaces were investigated. Calculations show the equilibrium lattice parameter for zinc blend YSi is 6.57 Angstrom, which is good compatibility with CdTe. Under theoretical equilibrium lattice parameters, zinc blend YSi is a half-metallic ferromagnet. The total magnetic moment is 1.00 μ{sub B} per cell. Electronic structures show the half-metallic gap is 0.391 eV and p-d hybridization mechanism plays a crucial role in forming half-metallic ferromagnetism. Half-metallic ferromagnetism preserved in YSi/CdTe interfaces implies CdTe would be a promising substrate for epitaxial growth zinc blend YSi films. Negative cohesive energy and heat of formation indicate zinc blend YSi could be fabricated experimentally. - Highlights: • Zinc blend YSi is good compatibility with CdTe. • Zinc blend YSi is a half-metallic ferromagnet with 0.391 eV half-metallic gap. • Negative cohesive energy and heat of formation indicate YSi could be synthesized. • Half-metallicity for YSi/CdTe slabs shows CdTe could be used to fabricate YSi film.

  3. Disorder dependence of the magnetic moment of the half-metallic ferromagnet NiMnSb from first principles

    International Nuclear Information System (INIS)

    Orgassa, D.; Fujiwara, H.; Schulthess, T. C.; Butler, W. H.

    2000-01-01

    Using half-metallic ferromagnets in spin-dependent devices, like spin valves and ferromagnetic tunnel junctions, is expected to increase the device performance. However, using the half-metallic ferromagnet NiMnSb in such devices led to much less than ideal results. One of the possible sources for this behavior is atomic disorder. First-principles calculations of the influence of atomic disorder on the electronic structure of NiMnSb underline the sensitivity of half-metallic properties in NiMnSb to atomic disorder. In this article, we report on the disorder dependence of the total magnetic moment calculated by applying the layer Korringa-Kohn-Rostoker method in conjunction with the coherent potential approximation. We consider the following types of disorder: (1) intermixing of Ni and Mn, (2) partial occupancy of a normally vacant lattice site by Ni and Mn, and (3) partial occupancy of this site by Mn and Sb. In all cases the composition is kept stoichiometric. All three types of disorder decrease the moment monotonically with increasing disorder levels. For the experimentally seen disorder of 5% Mn and 5% Sb on the normally vacant lattice site, the total moment is decreased by 4.1%. The results suggest that precise measurement of the saturation magnetization of NiMnSb thin films can give information on the disorder. (c) 2000 American Institute of Physics

  4. First-principles study on half-metallic ferromagnetic properties of Zn1- x V x Se ternary alloys

    Science.gov (United States)

    Khatta, Swati; Tripathi, S. K.; Prakash, Satya

    2017-09-01

    The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn1- x V x Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction.

  5. Half-metallic ferromagnetism in Cu-doped zinc-blende ZnO from first principles study

    International Nuclear Information System (INIS)

    Li, X.F.; Zhang, J.; Xu, B.; Yao, K.L.

    2012-01-01

    Electronic structures and magnetism of Cu-doped zinc-blende ZnO have been investigated by the first-principle method based on density functional theory (DFT). The results show that Cu can induce stable ferromagnetic ground state. The magnetic moment of supercell including single Cu atom is 1.0 μ B . Electronic structure shows that Cu-doped zinc-blende ZnO is a p-type half-metallic ferromagnet. The half-metal property is mainly attribute to the crystal field splitting of Cu 3d orbital, and the ferromagnetism is dominated by the hole-mediated double exchange mechanism. Therefore, Cu-doped zinc-blende ZnO should be useful in semiconductor spintronics and other applications. - Highlights: → Magnetism of Cu-doped zinc-blende ZnO. → Cu-doped zinc-blende ZnO shows interesting half-metal character. → Total energies calculations reveal that Cu can induce ferromagnetic ground state. → Ferromagnetism dominated by the hole-mediated double exchange mechanism.

  6. Gate-voltage control of equal-spin Andreev reflection in half-metal/semiconductor/superconductor junctions

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Xiuqiang, E-mail: xianqiangzhe@126.com [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Meng, Hao, E-mail: menghao1982@shu.edu.cn [School of Physics and Telecommunication Engineering, Shanxi University of Technology, Hanzhong 723001 (China)

    2016-04-22

    With the Blonder–Tinkham–Klapwijk (BTK) approach, we investigate conductance spectrum in Ferromagnet/Semiconductor/Superconductor (FM/Sm/SC) double tunnel junctions where strong Rashba spin–orbit interaction (RSOI) is taken into account in semiconductors. For the half-metal limit, we find that the in-gap conductance becomes finite except at zero voltage when inserting a ferromagnetic insulator (FI) at the Sm/SC interface, which means that the appearance of a long-range triplet states in the half-metal. This is because of the emergence of the unconventional equal-spin Andreev reflection (ESAR). When the FI locates at the FM/Sm interface, however, we find the vanishing in-gap conductance due to the absence of the ESAR. Moreover, the non-zero in-gap conductance shows a nonmonotonic dependence on RSOI which can be controlled by applying an external gate voltage. Our results can be used to generate and manipulate the long-range spin triplet correlation in the nascent field of superconducting spintronics. - Highlights: • We study the equal-spin Andreev reflection in half-metal/semiconductor/superconductor (HM/Sm/SC) junctions. • The equal-spin Andreev reflection appearance when inserting a ferromagnetic insulator at the Sm/SC interface. • The finite in-gap conductance is attributed to the emergence of the equal-spin Andreev reflection. • The finite in-gap conductance shows a nonmonotonic dependence on Rashba spin–orbit interaction. • The finite in-gap conductance can be controlled by applying an external gate voltage.

  7. Non-quasiparticle states in a half-metallic ferromagnet with antiferromagnetic s-d(f) interaction.

    Science.gov (United States)

    Irkhin, V Yu

    2015-04-22

    Non-quasiparticle (incoherent) states which play an important role in the electronic structure of half-metallic ferromagnets (HMF) are investigated consistently in the case of antiferromagnetic s-d(f) exchange interaction. Their appropriate description in the limit of strong correlations requires a rearrangement of perturbation series in comparison with the usual Dyson equation. This consideration provides a solution of the Kondo problem in the HMF case and can be important for first-principle HMF calculations performed earlier for ferromagnetic s-d(f) interaction.

  8. Half-metallic ferromagnetism in Fe-doped Zn3P2 from first-principles calculations

    International Nuclear Information System (INIS)

    Jaiganesh, G.; Jaya, S. Mathi

    2014-01-01

    Using the first-principles calculations based on the density functional theory, we have studied the magnetism and electronic structure of Fe-doped Zinc Phosphide (Zn 3 P 2 ). Our results show that the half-metallic ground state and ferromagnetic stability for the small Fe concentrations considered in our study. The stability of the doped material has been studied by calculating the heat of formation and analyzing the minimum total energies in nonmagnetic and ferromagnetic phases. A large value of the magnetic moment is obtained from our calculations and our calculation suggests that the Fe-doped Zn 3 P 2 may be a useful material in semiconductor spintronics

  9. Half metallic ferromagnet Pr_0_._9_5Mn_0_._9_3_9O_3 for spin based devices

    International Nuclear Information System (INIS)

    Santhosh Kumar, B.; Praveen Shankar, N.; Venkateswaran, C.; Manimuthu, P.

    2016-01-01

    Half Metallic Ferromagnets (HMF) are excellent candidates for spintronics devices due to their unusual 3d and 4s bands. Band theory and first principles calculations strongly predict that Pr based compounds are promising HMF candidates due to their spin hybridisation. Among all Pr based HMF, Pr_0_._9_5Mn_0_._9_3_9O_3 is special because of its pervoskite structure. The different oxidation states of Mn and Pr will enhance the hybridisation of 3d and 4f bands. The present study is experimental effort on the preparation of Pr based compounds

  10. Ab initio study on half-metallic, electronic and thermodynamic attributes of LaFeO3

    Science.gov (United States)

    Tariq, Saad; Saad, Saher; Jamil, M. Imran; Sohail Gilani, S. M.; Mahmood Ramay, Shahid; Mahmood, Asif

    2018-03-01

    By using the density functional theory (DFT) the systematic study of the structural, electronic and thermodynamic properties of lanthanum ferrite (LaFeO3) has been conducted. The elastic stability criterion and structural tolerance factor reveal that LaFeO3 exists in the cubic phase and is found to be stable under the ambient conditions. In electronic properties, the optical spectrum of the compound has been found to fall in the range of 488 to 688nm which has been calculated from the electronic band gap values by using the PBE-GGA and mBJ-GGA techniques. The light between 488 to 688nm would cause the valence electrons to jump in the conduction band showing the photoconductivity. The pronounced half-metallic character has been discussed by using the projected electronic density of states. The ferromagnetic response has been observed which may be attributed to the Fe-O bonding situation. The compound exhibits ductile, indirect band gap and half-metallic traits in the bulk phase. We expect the compound to be felicitous for the novel spintronic applications.

  11. In silico CrNF, a half-metallic ferromagnetic nitride–fluoride mimicking CrO2

    International Nuclear Information System (INIS)

    Matar, Samir F.

    2014-01-01

    Isoelectronic with CrO 2 , CrNF is proposed in silico based on rutile derived structures with DFT computations. The ground state structure defined from cohesive energies is of MgUO 4 -type, characterized by short covalent Cr–N and long ionic Cr–F distances. Like CrO 2 it is a half-metallic ferromagnet with M=2 μ B /FU integer magnetization with reduced band gap at minority spins. Major difference of magnetic response to pressure characterizes CrNF as a soft ferromagnet versus hard magnetic CrO 2 . The chemical bonding properties point to prevailing covalent Cr–N versus ionic Cr–F bonding. Different synthesis routes are examined. - Highlights: • DFT identification of CrNF is based on isoelectronicity and rutile derivatives. • Similarly to CrO 2 , CrNF is a half-metallic ferromagnet with reduced band gap. • Strong pressure dependence of magnetization of CrNF oppositely to CrO 2 . • Covalent Cr–N bonding prevails in spite of the presence of ionic Cr–F. • Cohesive energies favor the synthesis for which protocols are proposed

  12. Biaxial stress driven tetragonal symmetry breaking and high-temperature ferromagnetic semiconductor from half-metallic CrO2

    Science.gov (United States)

    Xiao, Xiang-Bo; Liu, Bang-Gui

    2018-03-01

    It is highly desirable to combine the full spin polarization of carriers with modern semiconductor technology for spintronic applications. For this purpose, one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors with high Curie temperatures. Rutile CrO2 is a half-metallic spintronic material with Curie temperature 394 K and can have nearly full spin polarization at room temperature. Here, we find through first-principles investigation that when a biaxial compressive stress is applied on rutile CrO2, the density of states at the Fermi level decreases with the in-plane compressive strain, there is a structural phase transition to an orthorhombic phase at the strain of -5.6 % , and then appears an electronic phase transition to a semiconductor phase at -6.1 % . Further analysis shows that this structural transition, accompanying the tetragonal symmetry breaking, is induced by the stress-driven distortion and rotation of the oxygen octahedron of Cr, and the half-metal-semiconductor transition originates from the enhancement of the crystal field splitting due to the structural change. Importantly, our systematic total-energy comparison indicates the ferromagnetic Curie temperature remains almost independent of the strain, near 400 K. This biaxial stress can be realized by applying biaxial pressure or growing the CrO2 epitaxially on appropriate substrates. These results should be useful for realizing full (100%) spin polarization of controllable carriers as one uses in modern semiconductor technology.

  13. Intrinsic Dirac half-metal and quantum anomalous Hall phase in a hexagonal metal-oxide lattice

    Science.gov (United States)

    Zhang, Shou-juan; Zhang, Chang-wen; Zhang, Shu-feng; Ji, Wei-xiao; Li, Ping; Wang, Pei-ji; Li, Sheng-shi; Yan, Shi-shen

    2017-11-01

    The quantum anomalous Hall (QAH) effect has attracted extensive attention due to time-reversal symmetry broken by a staggered magnetic flux emerging from ferromagnetic ordering and spin-orbit coupling. However, the experimental observations of the QAH effect are still challenging due to its small nontrivial bulk gap. Here, based on density functional theory and Berry curvature calculations, we propose the realization of intrinsic QAH effect in two-dimensional hexagonal metal-oxide lattice, N b2O3 , which is characterized by the nonzero Chern number (C =1 ) and chiral edge states. Spin-polarized calculations indicate that it exhibits a Dirac half-metal feature with temperature as large as TC=392 K using spin-wave theory. When the spin-orbit coupling is switched on, N b2O3 becomes a QAH insulator. Notably, the nontrivial topology is robust against biaxial strain with its band gap reaching up to Eg=75 meV , which is far beyond room temperature. A tight-binding model is further constructed to understand the origin of nontrivially electronic properties. Our findings on the Dirac half-metal and room-temperature QAH effect in the N b2O3 lattice can serve as an ideal platform for developing future topotronics devices.

  14. Effects of Ga substitution on the structural and magnetic properties of half metallic Fe{sub 2}MnSi Heusler compound

    Energy Technology Data Exchange (ETDEWEB)

    Pedro, S. S., E-mail: sandrapedro@uerj.br; Caraballo Vivas, R. J.; Andrade, V. M.; Cruz, C.; Paixão, L. S.; Contreras, C.; Costa-Soares, T.; Rocco, D. L.; Reis, M. S. [Instituto de Física, Universidade Federal Fluminense, Niterói-RJ (Brazil); Caldeira, L. [IF Sudeste MG, Campus Juiz de Fora - Núcleo de Física, Juiz de Fora-MG (Brazil); Coelho, A. A. [Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas - Unicamp, Campinas-SP (Brazil); Carvalho, A. Magnus G. [Laboratório Nacional de Luz Sincrotron, CNPEM, Campinas-SP (Brazil)

    2015-01-07

    The so-called half-metallic magnets have been proposed as good candidates for spintronic applications due to the feature of exhibiting a hundred percent spin polarization at the Fermi level. Such materials follow the Slater-Pauling rule, which relates the magnetic moment with the valence electrons in the system. In this paper, we study the bulk polycrystalline half-metallic Fe{sub 2}MnSi Heusler compound replacing Si by Ga to determine how the Ga addition changes the magnetic, the structural, and the half-metal properties of this compound. The material does not follow the Slater-Pauling rule, probably due to a minor structural disorder degree in the system, but a linear dependence on the magnetic transition temperature with the valence electron number points to the half-metallic behavior of this compound.

  15. Ab initio calculations of half-metallic ferromagnetism in Cr-doped MgSe and MgTe semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Noor, N.A. [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Alay-e-Abbas, S.M. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Department of Physics, GC University Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Sohaib, M.U. [Lahore Development Authority, 54590 Lahore (Pakistan); Ghulam Abbas, S.M. [Department of Chemistry, University of Agriculture, Faisalabad 38040 (Pakistan); Shaukat, A., E-mail: schaukat@gmail.com [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan)

    2015-01-15

    The full-potential linear-augmented-plane-waves plus local-orbitals (FP-LAPW+lo) method has been employed for investigation of half-metallic ferromagnetism in Cr-doped ordered zinc-blende MgSe and MgTe semiconductors. Calculations of exchange and correlation (XC) effects have been carried out using generalized gradient approximation (GGA) and orbital independent modified Becke–Johnson potential coupled with local (spin) density approximation (mBJLDA). The thermodynamic stability of the compounds and their preferred magnetic orders have been analyzed in terms of the heat of formation and minimum total energy difference in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering, respectively. Calculated electronic properties reveal that the Cr-doping induces ferromagnetism in MgSe and MgTe which gives rise to a half-metallic (HM) gap at Fermi level (E{sub F}). Further, the electronic band structure is discussed in terms of s (p)–d exchange constants that are consistent with typical magneto-optical experiment and the behavior of charge spin densities is presented for understanding the bonding nature. Our results demonstrate that the higher effective potential for the spin-down case is responsible for p–d exchange splitting. Total magnetic moment (mainly due to Cr-d states) of these compounds is 4µ{sub B}. Importantly, the electronic properties and HM gap obtained using mBJLDA show remarkable improvement as compared to the results obtained using standard GGA functional. - Highlights: • Spin effect theoretical study on Cr-doped MgSe and MgTe is performed. • Half-metallic ferromagnetism in Cr{sub x}Mg{sub 1−x}Se and Cr{sub x}Mg{sub 1−x}Te is established. • Results of WC-GGA and mBJLDA are compared for performance. • HM gaps for Cr{sub x}Mg{sub 1−x}Se and Cr{sub x}Mg{sub 1−x}Te show nonlinear variation with x. • Important values of exchange splitting/constants and moments are reported.

  16. Half-metallic ferromagnetism prediction in MoS2-based two-dimensional superlattice from first-principles

    Science.gov (United States)

    Wen, Yan-Ni; Gao, Peng-Fei; Xia, Ming-Gang; Zhang, Sheng-Li

    2018-03-01

    Half-metallic ferromagnetism (HMFM) has great potential application in spin filter. However, it is extremely rare, especially in two-dimensional (2D) materials. At present, 2D materials have drawn international interest in spintronic devices. Here, we use ab initio density functional theory (DFT) calculations to study the structural stability and electrical and magnetic properties of the MoS2-based 2D superlattice formed by inserting graphene hexagonal ring in 6 × 6 × 1 MoS2 supercell. Two kinds of structures with hexagonal carbon ring were predicted with structural stability and were shown HMFM. The two structures combine the spin transport capacity of graphene with the magnetism of the defective 2D MoS2. And they have strong covalent bonding between the C and S or Mo atoms near the interface. This work is very useful to help us to design reasonable MoS2-based spin filter.

  17. Fabrication and characterization of nanostructured Fe3S4, an isostructural compound of half-metallic Fe3O4

    KAUST Repository

    Li, Peng

    2015-06-10

    High-purity, well-crystallized spinel Fe3S4 nanoplatelets were synthesized by the hydrothermal method, and the saturation magnetic moment of Fe3S4 was measured at 1.83 μB/f.u. The temperature-dependent resistivity of Fe3S4 was metallic-like for T < 180 K: room-temperature resistivity was measured at 7.711 × 103  μΩ cm. The anomalous Hall conductivity of Fe3S4 decreased with increasing longitudinal conductivity, in sharp contrast with the accepted theory of the anomalous Hall effect in a dirty-metal regime. Furthermore, negligible spin-dependent magnetoresistance was observed. Band structure calculations confirmed our experimental observations that Fe3S4 is a metal and not a half metal as expected.

  18. Magnetic properties and phase stability of half-metal-type Co2Cr1-xFexGa alloys

    International Nuclear Information System (INIS)

    Kobayashi, K.; Umetsu, R.Y.; Fujita, A.; Oikawa, K.; Kainuma, R.; Fukamichi, K.; Ishida, K.

    2005-01-01

    The magnetic properties and phase stability of half-metal-type Co 2 Cr 1-x Fe x Ga alloys were investigated by differential scanning calorimetry (DSC), in a superconducting quantum interference device (SQUID) magnetometer and in a vibrating sample magnetometer (VSM), and by transmission electron microscopy (TEM). It was found that the L2 1 -type single-phase is obtainable for the entire concentration of x and that the value of the saturation magnetic moment M s at 4.2K in the lower composition range of x is in agreement with the generalized Slater-Pauling line, while it is rather larger than the generalized Slater-Pauling line above x=0.6. The Curie temperature T c monotonically increases, whereas the transition temperature from the L2 1 - to B2-type phase T t B2/L2 1 is almost constant at 1082+/-13K with increasing x

  19. Properties of half metallic (Ba0.8Sr0.2)2-x La2x/3x/3FeMoO6 double perovskites

    International Nuclear Information System (INIS)

    Serrate, D.; De Teresa, J.M.; Blasco, J.; Morellon, L.; Ibarra, M.R.

    2005-01-01

    Previous work in (Ba 0.8 Sr 0.2 ) 2- x La x FeMoO 6 and Ba 1+ x Sr 1-3 x La 2 x FeMoO 6 have stated electron doping as the most important parameter in terms of T c enhancement. Here we report complementary structural, magnetic and transport properties, say a series where there is no doping and only structural parameters are changed: (Ba 0.8 Sr 0.2 ) 2- x La 2 x /3 x /3 FeMoO 6 . We propose a complete phase diagram where structural and bandfilling impact on the Curie temperature is clearly evidenced

  20. First-principles calculations of a half-metallic ferromagnet zinc blende Zn1−xVxTe

    International Nuclear Information System (INIS)

    El Amine Monir, M.; Baltache, H.; Khenata, R.; Murtaza, G.; Azam, Sikander; Bouhemadou, A.; Al-Douri, Y.; Bin Omran, S.; Ali, Roshan

    2015-01-01

    First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn 1−x V x Te for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient approximation (spin-GGA). The structural properties of the Zn 1−x V x Te alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C 11 , C 12 and C 44 are calculated using numerical first-principles calculations implemented in the WIEN2k package. An analysis of the band structures and the densities of states reveals that Zn 0.50 V 0.50 Te and Zn 0.75 V 0.25 Te exhibit a half-metallic character, while Zn 0.25 V 0.75 Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized splitting energies Δ x (d) and Δ x (pd) produced by the V(3d)-doped and s(p)–d exchange constants N 0α (conduction band) and N 0β (valence band). The p–d hybridization reduces the magnetic moment of V from its atomic charge value of 3µ B and creates small local magnetic moments on the nonmagnetic Zn and Te sites. Finally, we present the thermal effect on the macroscopic properties of these alloys, such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model. - Highlights: • Some physical properties of Vanadium doped ZnTe have been investigated. • Structural parameters for the parent compounds compare well with the available data. • The elastic and thermal properties are studied for the first time

  1. A better ferrimagnetic half-metal LuCu{sub 3}Mn{sub 4}O{sub 12}: Predicted from first-principles investigation

    Energy Technology Data Exchange (ETDEWEB)

    Lv Shuhui; Li Hongping [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Graduate School, Chinese Academy of Sciences, Beijing 100049 (China); Han Deming; Wu Zhijian [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Liu Xiaojuan, E-mail: lxjuan@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian, E-mail: jmeng@ciac.jl.c [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2011-03-15

    Electronic structure calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA) and GGA+U for manganite cuprate compound LuCu{sub 3}Mn{sub 4}O{sub 12} have been performed, using the full-potential linearized augmented plane wave method. The calculated results indicate that LuCu{sub 3}Mn{sub 4}O{sub 12} is ferrimagnetic and half-metallic in both GGA and GGA+U calculations. The minority-spin band gap is 0.7 eV within GGA, which is larger than that of LaCu{sub 3}Mn{sub 4}O{sub 12} (0.3 eV), indicating its better half-metallicity. Further, the minority-spin gap enlarges from 0.7 to 2.8 eV with U taken into account, and simultaneously the Fermi level being shifted to the middle of the gap, making the half-metallic energy gap to be 1.21 eV. These results demonstrate that electronic correlation effect enhances the stability of half-metallic property. These facts make this system interesting candidates for applications in spintronic devices. - Research highlights: The electronic and magnetic properties of LuCu{sub 3}Mn{sub 4}O{sub 12} are analyzed. Both GGA and GGA+U methods are reported and compared. A better half-metal LuCu{sub 3}Mn{sub 4}O{sub 12} is obtained with large half-metallic gap. The results agree very well with the experimental data.

  2. COERCIVE FORCE IN THE SYSTEM OF FERROMAGNETIC GRANULES FOR HALF METAL CrO2 WITH PERCOLATION CONDUCTIVITY

    Directory of Open Access Journals (Sweden)

    N. V. Dalakova

    2017-10-01

    Full Text Available Magnetic and magnetoresistive properties of several samples of compacted powders of ferromagnetic half-metal CrO2, consisting of needle-shaped or spherical nanoparticles coated with thin dielectric shells, were investigated in wide temperature range. The temperature dependence of the coercive force Hc(T is compared with the temperature dependence of the field of maximum of positive tunneling magnetoresistance Hp(T. The dependence of Hp(T was nonmonotonic one. It is found that in the low-temperature range (4.2 ÷ 70 K the ratio Hp ≈ Hc, expected for compacted ferromagnetic powders with particles of submicron sizes, does not fulfilled. It is assumed that the possible reason of the difference between Hp and Hc is the mismatch between the orientation of the global magnetization of the entire sample and the orientations of the magnetic moments in some part of granules that form the optimal conducting channels at low temperatures. Such a mismatch may be due to the multidomain granules are more prone to the formation of optimal conducting chains in the transport channels. That leads to a change in the mechanism of magnetization reversal in these channels and to violation of the ratio Hp ≈ Hc.

  3. Phase stability, magnetic, electronic, half-metallic and mechanical properties of a new equiatomic quaternary Heusler compound ZrRhTiIn: A first-principles investigation

    Science.gov (United States)

    Wang, Jia-Xing; Chen, Z. B.; Gao, Y. C.

    2018-05-01

    In this manuscript, we have studied the electronic, magnetic, half-metallic and mechanical properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound, ZrRhTiIn using first-principles calculations. The generalized gradient approximation (GGA) calculation results imply that at its equilibrium lattice constant of 6.70 Å, ZrRhTiIn is a half-metallic material (HMM) with a considerable band gap (Ebg) of 0.530 eV and a spin-filter/half-metallic band-gap (EHM) of 0.080 eV in the minority-spin channel. For ZrRhTiIn, the formation energy of -2.738 eV and the cohesive energy of 21.38 eV indicate that it is a thermodynamically stable material according to theory. The minority-spin EHM arises from the hybridization among Zr-4d, Ti-3d and Rh-4d electrons. The calculated total magnetic moment of ZrRhTiIn is 2 μB, meeting the well-known Slater-Pauling rule Mt = Zt -18. Furthermore, uniform strain and tetragonal strain were applied in this work to examine the magneto-electronic and half-metallic behaviors of the ZrRhTiIn system. Finally, we show that ZrRhTiIn is mechanically stable, ductile and anisotropic.

  4. Computational study on the half-metallicity in transition metal—oxide-incorporated 2D g-C3N4 nanosheets

    Science.gov (United States)

    Gao, Qian; Wang, Hui-Li; Zhang, Li-Fu; Hu, Shuang-Lin; Hu, Zhen-Peng

    2018-06-01

    In this study, based on the first-principles calculations, we systematically investigated the electronic and magnetic properties of the transition metal-oxide-incorporated 2D g-C3N4 nanosheet (labeled C3N4-TM-O, TM = Sc-Mn). The results suggest that the TM-O binds to g-C3N4 nanosheets strongly for all systems. We found that the 2D C3N4-TM-O framework is ferromagnetic for TM = Sc, Ti, V, Cr, while it is antiferromagnetic for TM = Mn. All the ferromagnetic systems exhibit the half-metallic property. Furthermore, Monte Carlo simulations based on the Heisenberg model suggest that the Curie temperatures ( T c ) of the C3N4-TM-O (TM = Sc, Ti, V, Cr) framework are 169 K, 68 K, 203 K, and 190 K, respectively. Based on Bader charge analysis, we found that the origin of the half-metallicity at Fermi energy can be partially attributed to the transfer of electrons from TM atoms to the g-C3N4 nanosheet. In addition, we found that not only electrons but also holes can induce half-metallicity for 2D g-C3N4 nanosheets, which may help to understand the origin of half-metallicity for graphitic carbon nitride.

  5. Robust half-metallicity at the zincblende CrTe(0 0 1) surfaces and its interface with ZnTe(0 0 1)

    International Nuclear Information System (INIS)

    Ahmadian, F.; Abolhassani, M.R.; Hashemifar, S.J.; Elahi, M.

    2010-01-01

    All electron full potential calculations based on spin density functional theory are performed to study cubic zincblende (ZB) and hexagonal NiAs structures of bulk CrTe, free (0 0 1) surfaces of ZB CrTe, and interface of ZB CrTe with ZnTe(0 0 1). The ferromagnetic NiAs structure is reported to be about 0.26 eV more stable than the ferromagnetic ZB phase while ZB CrTe is found to be a half-metallic ferromagnet with a half-metallic gap of about 2.90 eV. Thermodynamic stability of CrTe(0 0 1) surfaces are studied in the framework of ab-initio thermodynamic. The obtained phase diagram evidences more stability of the Te terminated surface compared with the Cr termination. We discuss that both Te and Cr ideal terminations of CrTe(0 0 1) retain bulk-like half-metallic property but with a reduced half-metallic gap compared with bulk value. The structural, electronic, magnetic, and band alignment properties of the ZB CrTe/ZnTe(0 0 1) interface are computed and a rather large minority valence band offset of about 1.09 eV is observed in this heterojunction.

  6. Effect of interfacial defects on the electronic and magnetic properties of epitaxial CrAs/InAs and CrAs/CdSe half-metallic multilayers

    International Nuclear Information System (INIS)

    Galanakis, I.; Lekkas, I.

    2010-01-01

    We present an extended study of single impurity atoms at the interface between the half-metallic ferromagnetic zinc-blende CrAs compound and the zinc-blende binary InAs and CdSe semiconductors in the form of very thin multilayers. Contrary to the case of impurities in the perfect bulk CrAs studied in Galanakis and Pouliasis [J. Magn. Magn. Mater. 321 (2009) 1084] defects at the interfaces do not alter in general the half-metallic character of the perfect systems. The only exception are Void impurities at Cr or In(Cd) sites which lead, due to the lower-dimensionality of the interfaces with respect to the bulk CrAs, to a shift of the p bands of the nearest neighboring As(Se) atom to higher energies and thus to the loss of the half-metallicity. But Void impurities are Schottky-type and should exhibit high formation energies and thus we expect the interfaces in the case of thin multilayers to exhibit a robust half-metallic character.

  7. Superconductor-ferromagnet-superconductor nanojunctions from perovskite materials

    International Nuclear Information System (INIS)

    Štrbík, V.; Beňačka, Š.; Gaži, Š.; Španková, M.; Šmatko, V.; Knoška, J.; Gál, N.; Chromik, Š.; Sojková, M.; Pisarčík, M.

    2017-01-01

    Highlights: • Superconductor-ferromagnet-superconductor nanojunction. • Nanojunctions prepared by Ga"3"+ focused ion beam patterning. • Indication of triplet Cooper pair component in junction superconducting current. • Qualitative agreement with theoretical model. - Abstract: The lateral superconductor-ferromagnet–superconductor (SFS) nanojunctions based on high critical temperature superconductor YBa_2Cu_3O_x (YBCO) and half-metallic ferromagnet La_0_._6_7Sr_0_._3_3MnO_3 (LSMO) thin films were prepared to investigate a possible presence of long range triplet component (LRTC) of Cooper pairs in the LSMO. We applied Ga"3"+ focused ion beam patterning to create YBCO/LSMO/YBCO lateral type nanojunctions with LSMO length as small as 40 nm. The resistivity vs. temperature, critical current density vs. temperature and resistance vs. magnetic field dependence were studied to recognize the LRTC of Cooper pairs in the LSMO. A non-monotonic temperature dependence of junction critical current density and a decrease of the SFS nanojunction resistance in increased magnetic field were observed. Only weak manifestations of LRTC and some qualitative agreement with theory were found out in SFS nanojunctions realized from the perovskite materials. The presence of equal-spin triplet component of Cooper pairs in half-metallic LSMO ferromagnet is not such apparent as in SFS junctions prepared from low temperature superconductors NbTiN and half-metallic ferromagnet CrO_2.

  8. Superconductor-ferromagnet-superconductor nanojunctions from perovskite materials

    Energy Technology Data Exchange (ETDEWEB)

    Štrbík, V., E-mail: vladimir.strbik@savba.sk [Institute of Electrical Engineering, SAS, Dúbravská Cesta 9, Bratislava (Slovakia); Beňačka, Š.; Gaži, Š.; Španková, M.; Šmatko, V. [Institute of Electrical Engineering, SAS, Dúbravská Cesta 9, Bratislava (Slovakia); Knoška, J. [Center for Free-Electron Laser Science, DESY, Notkestraße 85, 22607, Hamburg (Germany); Department of Physics, University of Hamburg, Luruper Chaussee 149, 22607, Hamburg (Germany); Gál, N.; Chromik, Š.; Sojková, M.; Pisarčík, M. [Institute of Electrical Engineering, SAS, Dúbravská Cesta 9, Bratislava (Slovakia)

    2017-02-15

    Highlights: • Superconductor-ferromagnet-superconductor nanojunction. • Nanojunctions prepared by Ga{sup 3+} focused ion beam patterning. • Indication of triplet Cooper pair component in junction superconducting current. • Qualitative agreement with theoretical model. - Abstract: The lateral superconductor-ferromagnet–superconductor (SFS) nanojunctions based on high critical temperature superconductor YBa{sub 2}Cu{sub 3}O{sub x} (YBCO) and half-metallic ferromagnet La{sub 0.67}Sr{sub 0.33}MnO{sub 3} (LSMO) thin films were prepared to investigate a possible presence of long range triplet component (LRTC) of Cooper pairs in the LSMO. We applied Ga{sup 3+} focused ion beam patterning to create YBCO/LSMO/YBCO lateral type nanojunctions with LSMO length as small as 40 nm. The resistivity vs. temperature, critical current density vs. temperature and resistance vs. magnetic field dependence were studied to recognize the LRTC of Cooper pairs in the LSMO. A non-monotonic temperature dependence of junction critical current density and a decrease of the SFS nanojunction resistance in increased magnetic field were observed. Only weak manifestations of LRTC and some qualitative agreement with theory were found out in SFS nanojunctions realized from the perovskite materials. The presence of equal-spin triplet component of Cooper pairs in half-metallic LSMO ferromagnet is not such apparent as in SFS junctions prepared from low temperature superconductors NbTiN and half-metallic ferromagnet CrO{sub 2}.

  9. High mobility half-metallicity in the (LaMnO3)2/(SrTiO3)8 superlattice

    KAUST Repository

    Cossu, Fabrizio

    2013-01-28

    First principles calculations have been performed to investigate the LaMnO3/SrTiO3 superlattice. Structural relaxation within the generalized gradient approximation results in no significant tiltings or rotations of oxygen octahedra, but in distinct distortions in the SrTiO3 region. Taking into account the onsite Coulomb interaction, we find that the Mn spins order ferromagnetically, in contrast to the antiferromagnetic state of bulk LaMnO3. Most importantly, the interface strain combined with charge transfer across the interface induces half-metallicity within the MnO2 layers. The superlattice is particulary interesting for spintronics applications because the half-metallic states are characterized by an extraordinary high mobility.

  10. High mobility half-metallicity in the (LaMnO3)2/(SrTiO3)8 superlattice

    KAUST Repository

    Cossu, Fabrizio; Schwingenschlö gl, Udo; Singh, Nirpendra

    2013-01-01

    First principles calculations have been performed to investigate the LaMnO3/SrTiO3 superlattice. Structural relaxation within the generalized gradient approximation results in no significant tiltings or rotations of oxygen octahedra, but in distinct distortions in the SrTiO3 region. Taking into account the onsite Coulomb interaction, we find that the Mn spins order ferromagnetically, in contrast to the antiferromagnetic state of bulk LaMnO3. Most importantly, the interface strain combined with charge transfer across the interface induces half-metallicity within the MnO2 layers. The superlattice is particulary interesting for spintronics applications because the half-metallic states are characterized by an extraordinary high mobility.

  11. Half-metallicity and electronic structures for carbon-doped group III-nitrides: Calculated with a modified Becke-Johnson potential

    Science.gov (United States)

    Fan, Shuai-wei; Wang, Ri-gao; Xu, Pemg

    2016-09-01

    The electronic structures and magnetism for carbon-doped group III-nitrides are investigated by utilizing the first principle method with the modified Becke-Johnson potential. Calculations show that carbon substituting cations (anions) would induce the group III-nitrides to be paramagnetic metals (half-metallic ferromagnets). Single carbon substituting nitrogen could produce 1.00μB magnetic moment. Electronic structures indicate that the carriers-mediated double-exchange interaction plays a crucial role in forming the ferromagnetism. Based on the mean-field theory, the Curie temperature for carbon-doped group III-nitrides would be above the room temperature. Negative chemical pair interactions imply that carbon dopants tend to form clustering distribution in group III-nitrides. The nitrogen vacancy would make the carbon-doped group III-nitrides lose the half-metallic ferromagnetism.

  12. A first-principles study of half-metallic ferromagnetism in binary alkaline-earth nitrides with rock-salt structure

    International Nuclear Information System (INIS)

    Gao, G.Y.; Yao, K.L.; Liu, Z.L.; Zhang, J.; Min, Y.; Fan, S.W.

    2008-01-01

    In this Letter, using the first-principles full-potential linearized augmented plane-wave (FP-LAPW) method, we extend the electronic structure and magnetism studies on zinc-blende structure of II-V compounds MX (M=Ca,Sr,Ba; X=N,P,As) [M. Sieberer, J. Redinger, S. Khmelevskyi, P. Mohn, Phys. Rev. B 73 (2006) 024404] to the rock-salt structure. It is found that, in the nine compounds, only alkaline-earth nitrides CaN, SrN and BaN exhibit ferromagnetic half-metallic character with a magnetic moment of 1.00μ B per formula unit. Furthermore, compared with the zinc-blende structure of CaN, SrN and BaN, the rock-salt structure has lower energy, which makes them more promising candidates of possible growth of half-metallic films on suitable substrates

  13. Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study.

    Science.gov (United States)

    Wang, Xiaotian; Khachai, Houari; Khenata, Rabah; Yuan, Hongkuan; Wang, Liying; Wang, Wenhong; Bouhemadou, Abdelmadjid; Hao, Liyu; Dai, Xuefang; Guo, Ruikang; Liu, Guodong; Cheng, Zhenxiang

    2017-11-23

    In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μ B in agreement with the well-known Slater-Pauling rule M t  = Z t  - 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5-5.8 Å) under uniform strain and the c/a ratio (0.96-1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity C V , the Grüneisen constant γ, and the Debye temperature Θ D are calculated.

  14. The half-metallic ferromagnetism character in Be1−xVxY (Y=Se and Te) alloys: An ab-initio study

    International Nuclear Information System (INIS)

    Sajjad, M.; Manzoor, Sadia; Zhang, H.X.; Noor, N.A.; Alay-e-Abbas, S.M.; Shaukat, A.; Khenata, R.

    2015-01-01

    Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by means of all-electrons full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin-polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (ΔH). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p–d hybridization which yields small magnetic moments on the Be, Se and Te sites. - Highlights: • Density functional calculations for V-doped BeSe and BeTe are performed. • V-doped BeSe and BeTe are found to be stable half-metallic ferromagnetism. • Improved electronic properties are achieved using mBJLDA which confirm HMF. • The half-metallic gaps show non-linear variation with increasing dopant concentration

  15. First-principles study of half-metallic properties in RbCaNZ (Z = O, S, and Se) quaternary Heusler compounds

    Science.gov (United States)

    Rezaei, S.; Ahmadian, F.

    2018-06-01

    On the basis of first principles calculations, the electronic structures and magnetic properties of quaternary Heusler alloys RbCaNZ (Z = O, S, and Se) were studied. The negative formation energies indicated that all these compounds were thermodynamically stable and thus may be experimentally synthesized at appropriate conditions in the future. The results showed that YI structure was the most favorable configuration among the three possible structures. All compounds were found to be half-metallic ferromagnets. The characteristic of energy bands and origin of half-metallicity were also verified. The total magnetic moments of RbCaNZ (Z = O, S, and Se) compounds were obtained 2μB per formula unit, which were in an agreement with Slater-Pauling rule (Mtot = 12 - Ztot). Half-metallicity was preserved at ranges of 5.06-8.36 Å, 5.96-8.81 Å, and 6.13-8.73 Å for RbCaNO, RbCaNS, and RbCaNSe compounds, respectively, which show that these quaternary Heusler compounds may be potential candidates in spintronic applications.

  16. First-principles study on half-metallic ferromagnetic properties of Zn{sub 1-x}V{sub x}Se ternary alloys

    Energy Technology Data Exchange (ETDEWEB)

    Khatta, Swati; Tripathi, S.K.; Prakash, Satya [Panjab University, Central of Advanced Study in Physics, Department of Physics, Chandigarh (India)

    2017-09-15

    The spin-polarised density functional theory along with self-consistent plane-wave pseudopotential is used to investigate the half-metallic ferromagnetic properties of ternary alloys Zn{sub 1-x}V{sub x}Se. The generalized gradient approximation is used for exchange-correlation potential. The equilibrium lattice constants, bulk modulus, and its derivatives are calculated. The calculated spin-polarised energy-band structures reveal that these alloys are half-metallic for x = 0.375 and 0.50 and nearly half-metallic for other values of x. The estimated direct and indirect bandgaps may be useful for the magneto-optical absorption experiments. It is found that there is strong Zn 4s, Se 4p, and V 3d orbital hybridization in the conduction bands of both the spins, while Se 4p and V 3d orbital hybridization predominates in the valence bands of both the spins. The s, p-d, and p-d orbital hybridization reduces the local magnetic moment of V atoms and small local magnetic moments are produced on Zn and Se atoms which get coupled with V atoms in ferromagnetic and antiferromagnetic phases, respectively. The conduction and valence-band-edge splittings and exchange constants predict the ferromagnetism in these alloys. The conduction band-impurity (s and p-d) exchange interaction is more significant for ferromagnetism in these alloys than the valence band-impurity (p-d) exchange interaction. (orig.)

  17. Perovskite-Perovskite Homojunctions via Compositional Doping.

    Science.gov (United States)

    Dänekamp, Benedikt; Müller, Christian; Sendner, Michael; Boix, Pablo P; Sessolo, Michele; Lovrincic, Robert; Bolink, Henk J

    2018-05-11

    One of the most important properties of semiconductors is the possibility of controlling their electronic behavior via intentional doping. Despite the unprecedented progress in the understanding of hybrid metal halide perovskites, extrinsic doping of perovskite remains nearly unexplored and perovskite-perovskite homojunctions have not been reported. Here we present a perovskite-perovskite homojunction obtained by vacuum deposition of stoichiometrically tuned methylammonium lead iodide (MAPI) films. Doping is realized by adjusting the relative deposition rates of MAI and PbI 2 , obtaining p-type (MAI excess) and n-type (MAI defect) MAPI. The successful stoichiometry change in the thin films is confirmed by infrared spectroscopy, which allows us to determine the MA content in the films. We analyzed the resulting thin-film junction by cross-sectional scanning Kelvin probe microscopy (SKPM) and found a contact potential difference (CPD) of 250 mV between the two differently doped perovskite layers. Planar diodes built with the perovskite-perovskite homojunction show the feasibility of our approach for implementation in devices.

  18. O3 perovskite ceramic

    Indian Academy of Sciences (India)

    The prepared sample remains as double phases with the perovskite struc- ture. The structure ... Ferroelectric oxides with perovskite structure are the subject of many investigations. ... in optical devices and heterojunction solar cells. 1765 ...

  19. Resonant halide perovskite nanoparticles

    Science.gov (United States)

    Tiguntseva, Ekaterina Y.; Ishteev, Arthur R.; Komissarenko, Filipp E.; Zuev, Dmitry A.; Ushakova, Elena V.; Milichko, Valentin A.; Nesterov-Mueller, Alexander; Makarov, Sergey V.; Zakhidov, Anvar A.

    2017-09-01

    The hybrid halide perovskites is a prospective material for fabrication of cost-effective optical devices. Unique perovskites properties are used for solar cells and different photonic applications. Recently, perovskite-based nanophotonics has emerged. Here, we consider perovskite like a high-refractive index dielectric material, which can be considered to be a basis for nanoparticles fabrication with Mie resonances. As a result, we fabricate and study resonant perovskite nanoparticles with different sizes. We reveal, that spherical nanoparticles show enhanced photoluminescence signal. The achieved results lay a cornerstone in the field of novel types of organic-inorganic nanophotonics devices with optical properties improved by Mie resonances.

  20. Half-metallicity in a BiFeO3/La2/3Sr1/3MnO3 superlattice: A first-principles study

    KAUST Repository

    Jiwuer, Jilili

    2013-06-01

    We present first-principles results for the electronic, magnetic, and optical properties of the heterostructure as obtained by spin-polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of is fully maintained. © EPLA, 2013.

  1. Chirality effect on nearly half-metallic properties in systematic endo-doping of 3d transition metals of narrow carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Malehmir, M.; Khoshnevisan, B., E-mail: b.khosh@kashanu.ac.ir

    2016-10-20

    Spin polarized density functional calculations were employed to study chirality effect on electronic and magnetic properties of 3d transition metals (TMs) endo-doped co-diameter (∼7 Å) narrow (5,5) and (9,0) single walled carbon nanotubes (CNTs). Various magnetizations up to ∼6μ{sub B} was obtained for different 3dTM-CNT systems (recall that the magnetization of fcc structure cobalt is ∼1.6μ{sub B}). In addition nearly half-metallic magnetic behavior has been observed for the most of considered systems. These results would be useful for spintronic and nano-magnetic technology.

  2. Prediction of half-metallic properties in TlCrS{sub 2} and TlCrSe{sub 2} based on density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Hashimzade, F.M.; Huseinova, D.A. [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Jahangirli, Z.A. [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Institute of Radiation Problems, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan); Mehdiyev, B.H., E-mail: bachschi@yahoo.de [Institute of Physics, National Academy of Sciences of Azerbaijan, AZ 1143 Baku (Azerbaijan)

    2017-08-01

    Highlights: • Half-metallic properties of TlCrS2, TlCrSe2 and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). • Total magnetic moment keeps its integer value on a relatively wide range of changes in volume (−10% ÷ 10%) for TlCrS2 and TlCrSSe, while total magnetic moment TlCrSe2 decreases with increasing volume, approaching to integer value 3 μB. • The states at the Fermi level in the case of spin-up channel consist of a hybridization of p-states of the atom S(Se) with d-states of Cr. - Abstract: Half-metallic properties of TlCrS{sub 2}, TlCrSe{sub 2} and hypothetical TlCrSSe have been investigated by first-principles all-electron full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). The results of calculations show that TlCrS{sub 2} and TlCrSSe are half-metals with energy gap (E{sub g}) ∼0.12 eV for spin-down channel. Strong hybridization of p-state of chalchogen and d-state of Cr leads to bonding and antibonding states and subsequently to the appearance of a gap in spin-down channel of TlCrS{sub 2} and TlCrSSe. In the case of TlCrSe{sub 2}, there is a partial hybridization and p-state is partially present in the DOS at Fermi level making this compound nearly half-metallic. The present calculations revealed that total magnetic moment keeps its integer value on a relatively wide range of changes in volume (−10% ÷ 10%) for TlCrS{sub 2} and TlCrSSe, while total magnetic moment of TlCrSe{sub 2} decreases with increasing volume approaching to integer value 3 μB.

  3. Hybrid Perovskite/Perovskite Heterojunction Solar Cells.

    Science.gov (United States)

    Hu, Yinghong; Schlipf, Johannes; Wussler, Michael; Petrus, Michiel L; Jaegermann, Wolfram; Bein, Thomas; Müller-Buschbaum, Peter; Docampo, Pablo

    2016-06-28

    Recently developed organic-inorganic hybrid perovskite solar cells combine low-cost fabrication and high power conversion efficiency. Advances in perovskite film optimization have led to an outstanding power conversion efficiency of more than 20%. Looking forward, shifting the focus toward new device architectures holds great potential to induce the next leap in device performance. Here, we demonstrate a perovskite/perovskite heterojunction solar cell. We developed a facile solution-based cation infiltration process to deposit layered perovskite (LPK) structures onto methylammonium lead iodide (MAPI) films. Grazing-incidence wide-angle X-ray scattering experiments were performed to gain insights into the crystallite orientation and the formation process of the perovskite bilayer. Our results show that the self-assembly of the LPK layer on top of an intact MAPI layer is accompanied by a reorganization of the perovskite interface. This leads to an enhancement of the open-circuit voltage and power conversion efficiency due to reduced recombination losses, as well as improved moisture stability in the resulting photovoltaic devices.

  4. Half-metallic ferromagnetic features in d{sup 0} quaternary-Heusler compounds KCaCF and KCaCCl: A first-principles description

    Energy Technology Data Exchange (ETDEWEB)

    Du, Jiangtao [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China); Dong, Shengjie [Department of Physics, Tianjin Normal University, Tianjin 300387 (China); Lu, Yi-Lin [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China); Zhao, Hui [Department of Physics, Tianjin Normal University, Tianjin 300387 (China); Feng, Liefeng, E-mail: fengliefeng@tju.edu.cn [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China); Wang, L.Y. [Department of Physics, Faculty of Science, Tianjin University, Tianjin 300350 (China)

    2017-04-15

    The electronic structures and magnetic properties of quaternary Heusler alloys KCaCF and KCaCCl have been analyzed by means of first-principles calculations on the basis of density functional theory. We found that type-3 structure is the most stable configuration where C occupies (0, 0, 0) site, K (0.25, 0.25, 0.25), F/Cl (0.5, 0.5, 0.5), and Ca (0.75, 0.75, 0.75). Type-1 arrangement is the metastable structure in which K, Ca, C, and X occupy (0, 0, 0), (0.25, 0.25, 0.25), (0.5, 0.5, 0.5), and (0.75, 0.75, 0.75) sites, respectively. Both of them are half metals with equilibrium volume. The spin polarization is predominantly from C 2p states. With the variation of the lattice constant, spin-gapless semiconducting characteristic is achieved for type-1 KCaCCl as volume increases. - Highlights: • KCaCX (X=F and Cl) alloys with quaternary-Heusler structure were designed. • They exhibit a half-metallic ferromagnetic behavior at equilibrium lattice parameter. • The spin polarization is mainly from the partially-filled p state and p-d interaction. • KCaCCl can become spin-gapless semiconductor with the variation of lattice parameter.

  5. Study of half-metallic ferromagnetism and elastic properties of Cd{sub 1-x}Cr{sub x}Z (Z=S, Se)

    Energy Technology Data Exchange (ETDEWEB)

    Rani, Anita [Guru Nanak College for Girls, Sri Muktsar Sahib, Punjab (India); Kumar, Ranjan [Panjab University Chandigarh, Department of Physics, Chandigarh (India)

    2016-12-15

    We have studied the structural, electronic and magnetic properties of Cd{sub 1-x}Cr{sub x}S and Cd{sub 1-x}Cr{sub x}Se diluted magnetic semiconductors in zinc blende (B3) phase at x = 0.25, 0.125 and 0.0625. The calculations have been performed using DFT (density functional theory) as implemented in SIESTA code using LDA (local density approximation) as exchange-correlation (XC) potential. Study of band structures and DOS (density of states) shows HMF (half-metallic ferromagnetic) nature of Cd{sub 1-x}Cr{sub x}S and Cd{sub 1-x}Cr{sub x}Se alloys. The calculated values of s-d exchange constant Nα and p-d exchange constant Nβ show the magnetic behavior of these compounds. Moreover, both DMSs retain their half-metallic nature at 0.25, 0.125 and 0.0625 concentrations with 100% spin polarization at Fermi level (E{sub F}). Total magnetic moment of these compounds is due to 3d states of Cr atom and also existence of small induced magnetic moment on other non-magnetic atoms as well. HM robustness is also calculated as a function of lattice constants. (orig.)

  6. First-Principle Predictions of Electronic Properties and Half-Metallic Ferromagnetism in Vanadium-Doped Rock-Salt SrO

    Science.gov (United States)

    Berber, Mohamed; Doumi, Bendouma; Mokaddem, Allel; Mogulkoc, Yesim; Sayede, Adlane; Tadjer, Abdelkader

    2018-01-01

    We have used first-principle methods of density functional theory within the full potential linearized augmented plane wave scheme to investigate the electronic and magnetic properties of cubic rock-salt, SrO, doped with vanadium (V) impurity as Sr1- x V x O at various concentrations, x = 0.25, 0.5, and 0.75. We have found that the ferromagnetic state arrangement of Sr1- x V x O is more stable compared to the anti-ferromagnetic state configuration. The electronic structures have a half-metallic (HM) ferromagnetic (F) behavior for Sr0.75V0.25O and Sr0.5V0.5O. This feature results from the metallic and semiconducting natures of majority-spin and minority-spin bands, respectively. The HMF gap decreases with the increasing concentration of vanadium atoms due to the broadening of 3 d (V) levels in the gap, and hence the Sr0.25V0.75O becomes metallic ferromagnetic. The Sr0.75V0.25O revealed a large HM gap with spin polarization of 100%. The Sr1- x V x O compound at low concentrations seems a better candidate to explore the half-metallicity for practical spintronics applications.

  7. Enhanced current-perpendicular-to-plane giant magnetoresistance effect in half-metallic NiMnSb based nanojunctions with multiple Ag spacers

    Energy Technology Data Exchange (ETDEWEB)

    Wen, Zhenchao; Yamamoto, Tatsuya [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Kubota, Takahide; Takanashi, Koki [Institute for Materials Research, Tohoku University, Sendai 980-8577 (Japan); Center for Spintronics Research Network (CSRN), Tohoku University, Sendai 980-8577 (Japan)

    2016-06-06

    Current-perpendicular-to-plane giant magnetoresistance (CPP-GMR) heterostructure devices using half-metallic NiMnSb Heusler alloy electrodes with single, dual, and triple Ag spacers were fabricated. The NiMnSb alloy films and Ag spacers show (001) epitaxial growth in all CPP-GMR multilayer structures. The dual-spacer CPP-GMR nanojunction exhibited an enhanced CPP-GMR ratio of 11% (a change in the resistance-area product, ΔRA, of 3.9 mΩ μm{sup 2}) at room temperature, which is approximately twice (thrice) of 6% (1.3 mΩ μm{sup 2}) in the single-spacer device. The enhancement of the CPP-GMR effects in the dual-spacer devices could be attributed to improved interfacial spin asymmetry. Moreover, it was observed that the CPP-GMR ratios increased monotonically as the temperatures decreased. At 4.2 K, a CPP-GMR ratio of 41% (ΔRA = 10.5 mΩ μm{sup 2}) was achieved in the dual-spacer CPP-GMR device. This work indicates that multispacer structures provide an efficient enhancement of CPP-GMR effects in half-metallic material-based CPP-GMR systems.

  8. Half-metallic properties of the (1 1 0) surface of alkali earth metal monosilicides in the zinc blende phase

    International Nuclear Information System (INIS)

    Bialek, B; Lee, J I

    2011-01-01

    An all electron ab initio method was employed to study the electronic and magnetic properties of the (1 1 0) surface of alkaline-earth metal silicides: CaSi, SrSi and BaSi, in the zinc blende structure. The three surfaces are found to conserve the half-metallic properties of their bulk structures with a wide semiconducting energy gap in the spin-up channel. Half-metallic energy gap at the surfaces is small. In the CaSi surface it is of the order of k B T, which indicates that in the CaSi (1 1 0) a transition to a metallic state is possible due to temperature fluctuations. At the same time, the CaSi surface exhibits the strongest magnetic properties with 0.91 μ B magnetic moment on the Si atom in the topmost layer and 0.21 μ B magnetic moment on the Ca atom. In each of the three surfaces we observe a reduction of magnetic moments on the atoms in the subsurface layer and the enhancement of the magnetic moment on the atoms in the topmost layer, as compared with the properties of atoms in the bulk. An analysis of the calculated total and atom projected densities of states leads to a conclusion that the surface effects in the structures are short-range phenomena

  9. Fate of half-metallicity near interfaces: The case of NiMnSb/MgO and NiMnSi/MgO

    KAUST Repository

    Zhang, Ruijing

    2014-08-27

    The electronic and magnetic properties of the interfaces between the half-metallic Heusler alloys NiMnSb, NiMnSi, and MgO have been investigated using first-principles density-functional calculations with projector augmented wave potentials generated in the generalized gradient approximation. In the case of the NiMnSb/MgO (100) interface, the half-metallicity is lost, whereas the MnSb/MgO contact in the NiMnSb/MgO (100) interface maintains a substantial degree of spin polarization at the Fermi level (∼60%). Remarkably, the NiMnSi/MgO (111) interface shows 100% spin polarization at the Fermi level, despite considerable distortions at the interface, as well as rather short Si/O bonds after full structural optimization. This behavior markedly distinguishes NiMnSi/MgO (111) from the corresponding NiMnSb/CdS and NiMnSb/InP interfaces. © 2014 American Chemical Society.

  10. Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method

    International Nuclear Information System (INIS)

    Tsirogiannis, Christos; Galanakis, Iosif

    2015-01-01

    Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the electronic and magnetic properties of 20 half-metallic magnets performing self-consistent GGA+U calculations using both the atomic-limit (AL) and around-mean-field (AMF) functionals for the double counting term, used to subtract the correlation part from the DFT total energy, and compare these results to the usual generalized-gradient-approximation (GGA) calculations. Overall the use of AMF produces results similar to the GGA calculations. On the other hand the effect of AL is diversified depending on the studied material. In general the AL functional produces a stronger tendency towards magnetism leading in some cases to unphysical electronic and magnetic properties. Thus the choice of the adequate double-counting functional is crucial for the results obtained using the GGA+U method. - Highlights: • Ab initio study of half-metallic magnets. • Role of electronic correlations. • Double-counting term. • Atomic-limit vs around-mean-field functionals

  11. Double perovskites with strong spin-orbit coupling

    Science.gov (United States)

    Cook, Ashley M.

    We first present theoretical analysis of powder inelastic neutron scattering experiments in Ba2FeReO6 performed by our experimental collaborators. Ba2FeReO6, a member of the double perovskite family of materials, exhibits half-metallic behavior and high Curie temperatures Tc, making it of interest for spintronics applications. To interpret the experimental data, we develop a local moment model, which incorporates the interaction of Fe spins with spin-orbital locked magnetic moments on Re, and show that it captures the experimental observations. We then develop a tight-binding model of the double perovskite Ba 2FeReO6, a room temperature ferrimagnet with correlated and spin-orbit coupled Re t2g electrons moving in the background of Fe moments stabilized by Hund's coupling. We show that for such 3d/5d double perovskites, strong correlations on the 5d-element (Re) are essential in driving a half-metallic ground state. Incorporating both strong spin-orbit coupling and the Hubbard repulsion on Re leads to a band structure consistent with ab initio calculations. The uncovered interplay of strong correlations and spin-orbit coupling lends partial support to our previous work, which used a local moment description to capture the spin wave dispersion found in neutron scattering measurements. We then adapt this tight-binding model to study {111}-grown bilayers of half-metallic double perovskites such as Sr2FeMoO6. The combination of spin-orbit coupling, inter-orbital hybridization and symmetry-allowed trigonal distortion leads to a rich phase diagram with tunable ferromagnetic order, topological C= +/-1, +/-2 Chern bands, and a C = +/-2 quantum anomalous Hall insulator regime. We have also performed theoretical analysis of inelastic neutron scattering (INS) experiments to investigate the magnetic excitations in the weakly distorted face-centered-cubic (fcc) iridate double perovskites La2ZnIrO 6 and La2MgIrO6. Models with dominant Kitaev exchange seem to most naturally

  12. Thermal spin filtering effect and giant magnetoresistance of half-metallic graphene nanoribbon co-doped with non-metallic Nitrogen and Boron

    Science.gov (United States)

    Huang, Hai; Zheng, Anmin; Gao, Guoying; Yao, Kailun

    2018-03-01

    Ab initio calculations based on density functional theory and non-equilibrium Green's function are performed to investigate the thermal spin transport properties of single-hydrogen-saturated zigzag graphene nanoribbon co-doped with non-metallic Nitrogen and Boron in parallel and anti-parallel spin configurations. The results show that the doped graphene nanoribbon is a full half-metal. The two-probe system based on the doped graphene nanoribbon exhibits various excellent spin transport properties, including the spin-filtering effect, the spin Seebeck effect, the single-spin negative differential thermal resistance effect and the sign-reversible giant magnetoresistance feature. Excellently, the spin-filtering efficiency can reach nearly 100% in the parallel configuration and the magnetoresistance ratio can be up to -1.5 × 1010% by modulating the electrode temperature and temperature gradient. Our findings indicate that the metal-free doped graphene nanoribbon would be a promising candidate for spin caloritronic applications.

  13. Spin-phonon coupling in rod-shaped half-metallic CrO sub 2 ultrafine particles: a magnetic Raman scattering study

    CERN Document Server

    Yu, T; Sun, W X; Lin, J Y; Ding, J

    2003-01-01

    Half-metallic CrO sub 2 powder compact with rod-shaped nanoparticles was studied by micro-Raman scattering in the presence of an external magnetic field at room temperature (300 K). In the low-field region (H <= 250 mT), the frequency and intensity of the E sub g mode, an internal phonon mode of CrO sub 2 , increase dramatically with increase in the magnetic field, while the corresponding linewidth decreases. The above parameters become constant when the CrO sub 2 powder enters the saturation state at higher magnetic field. The pronounced anomalies of the Raman phonon parameters under a low magnetic field are attributed to the spin-phonon coupling enhanced by the magnetic ordering, which is induced by the external magnetic field. (letter to the editor)

  14. Structural stability, electronic structure and magnetic properties of the new hypothetical half-metallic ferromagnetic full-Heusler alloy CoNiMnSi

    Directory of Open Access Journals (Sweden)

    Elahmar M.H.

    2016-03-01

    Full Text Available We investigated the structural stability as well as the mechanical, electronic and magnetic properties of the Full-Heusler alloy CoNiMnSi using the full-potential linearized augmented plane wave (FP-LAPW method. Two generalized gradient approximations (GGA and GGA + U were used to treat the exchange-correlation energy functional. The ground state properties of CoNiMnSi including the lattice parameter and bulk modulus were calculated. The elastic constants (Cij and their related elastic moduli as well as the thermodynamic properties for CoNiMnSi have been calculated for the first time. The existence of half-metallic ferromagnetism (HM-FM in this material is apparent from its band structure. Our results classify CoNiMnSi as a new HM-FM material with high spin polarization suitable for spintronic applications.

  15. The structural, electronic, magnetic and optical properties of the half-metallic binary alloys ZCl3 (Z=Be, Mg, Ca, Sr): A first-principles study

    Science.gov (United States)

    Song, Jun-Tao; Zhang, Jian-Min

    2018-06-01

    The investigations of the electronic and magnetic properties show the binary Heusler alloys ZCl3 (Z = Be, Mg, Ca, Sr) are half-metallic (HM) ferromagnets with an integer magnetic moment (Mt) of 1 μB /f.u.. The alloy BeCl3 is thermodynamic meta-stable, while other alloys are thermodynamic stable according to their cohesive energies and formation energies. Moreover, wide HM regions for alloys ZCl3 (Z = Be, Mg, Ca, Sr) show their HM characters are robust when the lattices are expanded or compressed under uniform and tetragonal strains. Finally, some optical properties are analyzed in detail, such as the dielectric function, the absorption coefficient, the refractive index and the extinction coefficient.

  16. Half-metallic ferromagnetism in full-Heusler compounds ACaX2 (A = K and Rb; X = N and O)

    International Nuclear Information System (INIS)

    Umamaheswari, R.; Vijayalakshmi, D.; Yogeswari, M.; Kalpana, G.

    2014-01-01

    Electronic structure and magnetic properties of hypothetical ACaX 2 (A = K and Rb; X= N and O) compounds in full-Heusler phase have been investigated based on density functional theory (DFT) within the local density approximation (LDA). The electronic band structures and density of states of these compounds show that the spin-down electrons have metallic, and the spin-up electrons have a semi conducting gap resulting in stable half-metallic ferromagnetic behaviour. The strong spin polarization of 2p states of N and O atoms is found to be the origin of ferromagnetism which results in a total magnetic moment of 3 μB and 1 μB respectively

  17. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Energy Technology Data Exchange (ETDEWEB)

    Monir, M. El Amine.; Baltache, H. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria); Ahmed, Waleed K. [ERU, Faculty of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Omran, S. Bin [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Seddik, T. [Laboratoire de Physique Quantique de la Matière et de la Modélisation Mathématique (LPQ3M), Faculté des Sciences, Université de Mascara, Mascara 29000 (Algeria)

    2015-01-15

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn{sub 1−x}V{sub x}Se (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) due to Se(4p)–V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µ{sub B} and the minor atomic magnetic moment on Zn and Se are generated. - Highlights: • Half metallicity origins by doping V in ZnSe. • PBE-GGA+U approximation is employed to treat the “d” electrons properly. • s(p)-d Exchange constants N{sub 0}α (conduction band ) and N{sub 0}β (valence band) are due to Se(4p)-V(3d) hybridization.

  18. Perovskite Solar Cell

    Indian Academy of Sciences (India)

    Organic–inorganic halide perovskite, a newcomerin the solar cell industry has proved its potential forincreasing efficiency rapidly from 3.8% in 2009 to 22.1% in2016. High efficiency, flexibility, and cell architecture of theemerging hybrid halide perovskite have caught the attentionof researchers and technologists in the field.

  19. Ground state properties and thermoelectric behavior of Ru{sub 2}VZ (Z=Si, ge, sn) half-metallic ferromagnetic full-Heusler compounds

    Energy Technology Data Exchange (ETDEWEB)

    Yalcin, Battal Gazi

    2016-06-15

    The ground state properties namely structural, mechanical, electronic and magnetic properties and thermoelectric behavior of Ru{sub 2}VZ (Z=Si, Ge and Sn) half-metallic ferromagnetic full-Heusler compounds are systematically investigated. These compounds are ferromagnetic and crystallize in the Heusler type L2{sub 1} structure (prototype: Cu{sub 2}MnAl, Fm-3m 225). This result is confirmed for Ru{sub 2}VSi and Ru{sub 2}VSn by experimental work reported by Yin and Nash using high temperature direct reaction calorimetry. The studied materials are half-metallic ferromagnets with a narrow direct band gap in the minority spin channel that amounts to 31 meV, 66 meV and 14 meV for Ru{sub 2}VSi, Ru{sub 2}VGe, and Ru{sub 2}VSn, respectively. The total spin magnetic moment (M{sub tot}) of the considered compounds satisfies a Slater–Pauling type rule for localized magnetic moment systems (M{sub tot}=(N{sub V}−24)µ{sub B}), where N{sub V}=25 is the number of valence electrons in the primitive cell. The Curie temperature within the random phase approximation (RPA) is found to be 23 K, 126 K and 447 K for Ru{sub 2}VSi, Ru{sub 2}VGe and Ru{sub 2}VSn, respectively. Semi-classical Boltzmann transport theories have been used to obtain thermoelectric constants, such as Seebeck coefficient (S), electrical (σ/τ) and thermal conductivity (κ/τ), power factor (PF) and the Pauli magnetic susceptibility (χ). ZT{sub MAX} values of 0.016 (350 K), 0.033 (380 K) and 0.063 (315 K) are achieved for Ru{sub 2}VSi, Ru{sub 2}VGe and Ru{sub 2}VSn, respectively. It is expected that the obtained results might be a trigger in future experimentally interest in this type of full-Heusler compounds. - Graphical abstract: Temperature dependence of figure of merit for Ru{sub 2}VZ (Z=Si, Ge, and Sn) compounds. - Highlights: • The ground state and thermoelectric properties are reported for the first time. • Ru{sub 2}VZ are found to be a half-metallic ferromagnetic full Heusler compound. • The

  20. First-principles calculations of a half-metallic ferromagnet zinc blende Zn{sub 1−x}V{sub x}Te

    Energy Technology Data Exchange (ETDEWEB)

    El Amine Monir, M.; Baltache, H. [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique de la Modélisation Mathématique (LPQ3M), Université de Mascara, 29000 (Algeria); Murtaza, G. [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Azam, Sikander [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University Setif 1, 19000 Setif (Algeria); Al-Douri, Y. [Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Ali, Roshan [Materials Modeling Lab, Department of Physics, Post Graduate Jahanzeb College, Swat (Pakistan)

    2015-03-15

    First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermal properties of zinc blende Zn{sub 1−x}V{sub x}Te for x=0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW) based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient approximation (spin-GGA). The structural properties of the Zn{sub 1−x}V{sub x}Te alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C{sub 11}, C{sub 12} and C{sub 44} are calculated using numerical first-principles calculations implemented in the WIEN2k package. An analysis of the band structures and the densities of states reveals that Zn{sub 0.50}V{sub 0.50}Te and Zn{sub 0.75}V{sub 0.25}Te exhibit a half-metallic character, while Zn{sub 0.25}V{sub 0.75}Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized splitting energies Δ{sub x}(d) and Δ{sub x}(pd) produced by the V(3d)-doped and s(p)–d exchange constants N{sub 0α} (conduction band) and N{sub 0β} (valence band). The p–d hybridization reduces the magnetic moment of V from its atomic charge value of 3µ{sub B} and creates small local magnetic moments on the nonmagnetic Zn and Te sites. Finally, we present the thermal effect on the macroscopic properties of these alloys, such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model. - Highlights: • Some physical properties of Vanadium doped ZnTe have been investigated. • Structural parameters for the parent compounds compare well with the available data. • The elastic and thermal properties are studied for the first time.

  1. Fe-Mo double perovskite: From small clusters to bulk material

    Energy Technology Data Exchange (ETDEWEB)

    Carvajal, E., E-mail: ecarvajalq@ipn.mx [Instituto Politecnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, C.P. 04430 Mexico, D.F. (Mexico); Oviedo-Roa, R. [Programa de Investigacion en Ingenieria Molecular, Instituto Mexicano del Petroleo, Eje Central Lazaro Cardenas Norte 152, 07730 Mexico, D.F. (Mexico); Cruz-Irisson, M. [Instituto Politecnico Nacional, ESIME-Culhuacan, Av. Santa Ana 1000, C.P. 04430 Mexico, D.F. (Mexico); Navarro, O. [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, A.P. 70-360, 04510 Mexico, D.F. (Mexico)

    2012-09-20

    To understand the differences in behaviour between up- and down-spin electrons observed in the half-metallic Sr{sub 2}FeMoO{sub 6} double perovskite, the density of states (DOS) was studied for the (FeO{sub 6}){sup -4} and (MoO{sub 6}){sup -6} octahedral clusters using first-principles density functional theory within the generalised gradient approximation (GGA) scheme and the Perdew-Burke-Ernzerhof (PBE) functional. Our results reveal that half-metallic character is present, even starting from an isolated (FeO{sub 6}){sup -4} cluster, and is a consequence of spin decoupling of antibonding hybridisations between iron t{sub 2g} states and oxygen p states (t{sub 2g}{sup a} states), i.e., t{sub 2g}{sup a} states lie below the Highest Occupied Molecular Orbital (HOMO) in the up-spin channel, whereas they lie above the HOMO level in the down-spin channel. The spin-induced shifting between up-spin and down-spin DOS situates the HOMO in such a way that the molecular orbitals oxygen p states (p bands) are fully spin-paired by octet electrons. Thus, the down-spin channel has metallic character because the HOMO lies just at the p bands, and the up-spin channel is semiconducting because the HOMO falls within the energy gap between the t{sub 2g}{sup a} and e{sub g}{sup a} bands. Finally, the (MoO{sub 6}){sup -6} octahedron does not inhibit the perovskite half-metallic character since this cluster has a zero total spin.

  2. On the bonding nature of electron states for the Fe-Mo double perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Carvajal, E.; Cruz-Irisson, M. [ESIME-Culhuacán, Instituto Politécnico Nacional, Av. Santa Ana 1000, C.P. 04430, México, D.F. (Mexico); Oviedo-Roa, R. [Programa de Investigación en Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, C.P. 07730, México, D.F. (Mexico); Navarro, O. [Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, A.P. 70-360, 04510, México, D.F. (Mexico)

    2014-05-15

    The electronic transport as well as the effect of an external magnetic field has been investigated on manganese-based materials, spinels and perovskites. Potential applications of double perovskites go from magnetic sensors to electrodes in solid-oxide fuel cells; besides the practical interests, it is known that small changes in composition modify radically the physical properties of double perovskites. We have studied the Sr{sub 2}FeMoO{sub 6} double perovskite compound (SFMO) using first-principles density functional theory. The calculations were done within the generalized gradient approximation (GGA) scheme with the Perdew-Burke-Ernzerhof (PBE) functional. We have made a detailed analysis of each electronic state and the charge density maps around the Fermi level. For the electronic properties of SFMO it was used a primitive cell, for which we found the characteristic half-metallic behavior density of states composed by e{sub g} and t{sub 2g} electrons from Fe and Mo atoms. Those peaks were tagged as bonding or antibonding around the Fermi level at both, valence and conduction bands.

  3. The half-metallic ferromagnetism character in Be1-xVxY (Y=Se and Te) alloys: An ab-initio study

    Science.gov (United States)

    Sajjad, M.; Manzoor, Sadia; Zhang, H. X.; Noor, N. A.; Alay-e-Abbas, S. M.; Shaukat, A.; Khenata, R.

    2015-04-01

    Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by means of all-electrons full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin-polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (ΔH). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p-d hybridization which yields small magnetic moments on the Be, Se and Te sites.

  4. Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe

    Science.gov (United States)

    Monir, M. El Amine.; Baltache, H.; Murtaza, G.; Khenata, R.; Ahmed, Waleed K.; Bouhemadou, A.; Omran, S. Bin; Seddik, T.

    2015-01-01

    Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1-xVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the "d" electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 μB and the minor atomic magnetic moment on Zn and Se are generated.

  5. Driving Curie temperature towards room temperature in the half-metallic ferromagnet K2Cr8O16 by soft redox chemistry.

    Science.gov (United States)

    Pirrotta, I; Fernández-Sanjulián, J; Moran, E; Alario-Franco, M A; Gonzalo, E; Kuhn, A; García-Alvarado, F

    2012-02-14

    The half-metallic ferromagnet K(2)Cr(8)O(16) with the hollandite structure has been chemically modified using soft chemistry methods to increase the average oxidation state of chromium. The synthesis of the parent material has been performed under high pressure/high temperature conditions. Following this, different redox reactions have been carried out on K(2)Cr(8)O(16). Oxidation to obtain potassium-de-inserted derivatives, K(2-x)Cr(8)O(16) (0 ≤x≤ 1), has been investigated with electrochemical methods, while the synthesis of sizeable amounts was achieved chemically by using nitrosonium tetrafluoroborate as a highly oxidizing agent. The maximum amount of extracted K ions corresponds to x = 0.8. Upon oxidation the hollandite structure is maintained and the products keep high crystallinity. The de-insertion of potassium changes the Cr(3+)/Cr(4+) ratio, and therefore the magnetic properties. Interestingly, the Curie temperature increases from ca. 175 K to 250 K, getting therefore closer to room temperature.

  6. Modulating the electronic and magnetic properties of bilayer borophene via transition metal atoms intercalation: from metal to half metal and semiconductor.

    Science.gov (United States)

    Zhang, Xiuyun; Sun, Yi; Ma, Liang; Zhao, Xinli; Yao, Xiaojing

    2018-07-27

    Borophene, a two-dimensional monolayer made of boron atoms, has attracted wide attention due to its appealing properties. Great efforts have been devoted to fine tuning its electronic and magnetic properties for desired applications. Herein, we theoretically investigate the versatile electronic and magnetic properties of bilayer borophene (BLB) intercalated by 3d transition metal (TM) atoms, TM@BLBs (TM = Ti-Fe), using ab initio calculations. Four allotropes of AA-stacking (α 1 -, β-, β 12 - and χ 3 -) BLBs with different intercalation concentrations of TM atoms are considered. Our results show that the TM atoms are strongly bonded to the borophene layers with fairly large binding energies, around 6.31 ∼ 15.44 eV per TM atom. The BLBs with Cr and Mn intercalation have robust ferromagnetism, while for the systems decorated with Fe atoms, fruitful magnetic properties, such as nonmagnetic, ferromagnetic or antiferromagnetic, are identified. In particular, the α 1 - and β-BLBs intercalated by Mn or Fe atom can be transformed into a semiconductor, half metal or graphene-like semimetal. Moreover, some heavily doped TM@BLBs expose high Curie temperatures above room temperature. The attractive properties of TM@BLBs entail an efficient way to modulate the electronic and magnetic properties of borophene sheets for advanced applications.

  7. Ferromagnetic half-metallic characteristic in bulk Ni 0.5M 0.5O (M=Cu, Zn and Cd): A GGAU study

    KAUST Repository

    Mi, Wenbo

    2012-07-01

    Ferromagnetic half metallicity with a high spin polarization of 100% was predicted in the bulk Ni 0.5Cu 0.5O using density-functional theory method. The band gap of majority spin is 3.45 eV for Ni 0.5Cu 0.5O. The density of states of minority spin at the Fermi level are mainly from Cu 3d and O 2p in the Ni 0.5Cu 0.5O. The magnetic moments are from Ni 3d states. Ni 0.5Zn 0.5O and Ni 0.5Cd 0.5O systems are ferromagnetic insulators, but the magnetic moment of Ni 2 ions is enhanced by the Zn and Cd incorporation. Therefore, Ni 0.5Cu 0.5O is the potential candidate for spintronics devices because of the predicted high spin polarization. © 2012 Elsevier Ltd. All rights reserved.

  8. Ferromagnetic half-metallic characteristic in bulk Ni 0.5M 0.5O (M=Cu, Zn and Cd): A GGAU study

    KAUST Repository

    Mi, Wenbo; Yang, Hua; Cheng, Yingchun; Bai, Haili

    2012-01-01

    Ferromagnetic half metallicity with a high spin polarization of 100% was predicted in the bulk Ni 0.5Cu 0.5O using density-functional theory method. The band gap of majority spin is 3.45 eV for Ni 0.5Cu 0.5O. The density of states of minority spin at the Fermi level are mainly from Cu 3d and O 2p in the Ni 0.5Cu 0.5O. The magnetic moments are from Ni 3d states. Ni 0.5Zn 0.5O and Ni 0.5Cd 0.5O systems are ferromagnetic insulators, but the magnetic moment of Ni 2 ions is enhanced by the Zn and Cd incorporation. Therefore, Ni 0.5Cu 0.5O is the potential candidate for spintronics devices because of the predicted high spin polarization. © 2012 Elsevier Ltd. All rights reserved.

  9. Ferroelectric ultrathin perovskite films

    Science.gov (United States)

    Rappe, Andrew M; Kolpak, Alexie Michelle

    2013-12-10

    Disclosed herein are perovskite ferroelectric thin-film. Also disclosed are methods of controlling the properties of ferroelectric thin films. These films can be used in a variety materials and devices, such as catalysts and storage media, respectively.

  10. Entropy in halide perovskites

    Science.gov (United States)

    Katan, Claudine; Mohite, Aditya D.; Even, Jacky

    2018-05-01

    Claudine Katan, Aditya D. Mohite and Jacky Even discuss the possible impact of various entropy contributions (stochastic structural fluctuations, anharmonicity and lattice softness) on the optoelectronic properties of halide perovskite materials and devices.

  11. Perovskites keep on giving

    Science.gov (United States)

    2018-05-01

    Whether you like exploring the mysteries of light-matter interactions, playing with a versatile chemical platform, or developing the most efficient devices, metal halide perovskites could be the materials for you.

  12. Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1-xMnxP (x = 0.03, 0.25, 0.5, and 0.75) Alloys.

    Science.gov (United States)

    Laref, Amel; AlMudlej, Abeer; Laref, Slimane; Yang, Jun Tao; Xiong, Yong-Chen; Luo, Shi Jun

    2017-07-07

    Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga 1- x Mn x P ( x = 0.03, 0.25, 0.5, and 0.75) ternary alloys. In order to perceive viable half-metallic (HM) states and unprecedented diluted magnetic semiconductors (DMSs) such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA). In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U) technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level ( E F ) in the spin-down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga 1- x Mn x P alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices.

  13. Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1−xMnxP (x = 0.03, 0.25, 0.5, and 0.75 Alloys

    Directory of Open Access Journals (Sweden)

    Amel Laref

    2017-07-01

    Full Text Available Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga1−xMnxP (x = 0.03, 0.25, 0.5, and 0.75 ternary alloys. In order to perceive viable half-metallic (HM states and unprecedented diluted magnetic semiconductors (DMSs such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA. In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level (EF in the spin–down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga1−xMnxP alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices.

  14. Inter-grain tunnelling in the half-metallic double-perovskites Sr2BB'O6 (BB'= FeMo, FeRe, CrMo, CrW, CrRe

    Directory of Open Access Journals (Sweden)

    Fisher B.

    2014-07-01

    Full Text Available The zero-field conductivities (σ of polycrystalline title materials, are governed by intergrain transport. In the majority of cases their σ(T can be described by the "fluctuation induced tunnelling" model. Analysis of the results in terms of this model reveals two remarkable features: 1. For all Sr2FeMoO6 samples of various microstructures, the tunnelling constant (barrier width × inverse decay-length of the wave-function is ~ 2, indicating the existence of an intrinsic insulating boundary layer with a well-defined electronic (and magnetic structure. 2. The tunnelling constant for all cold-pressed samples decreases linearly with increasing magnetic-moment/formula-unit.

  15. Textured perovskite cells

    NARCIS (Netherlands)

    Deelen, J. van; Tezsevin, Y.; Barink, M.

    2017-01-01

    Most research of texturization of solar cells has been devoted to Si based cells. For perovskites, it was assumed that texturization would not have much of an impact because of the relatively low refractive indexes lead to relatively low reflection as compared to the Si based cells. However, our

  16. The half-metallic ferromagnetism character in Be{sub 1−x}V{sub x}Y (Y=Se and Te) alloys: An ab-initio study

    Energy Technology Data Exchange (ETDEWEB)

    Sajjad, M. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Manzoor, Sadia [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Zhang, H.X. [School of Electronic Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Beijing Key Laboratory of Work Safety Intelligent Monitoring, Beijing University of Posts and Telecommunications, Beijing 100876 (China); Noor, N.A. [Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore (Pakistan); Alay-e-Abbas, S.M. [Department of Physics, GC University Faisalabad, Allama Iqbal Road, Faisalabad 38000 (Pakistan); Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Shaukat, A. [Department of Physics, University of Sargodha, Sargodha 40100 (Pakistan); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, Mascara 29000 (Algeria)

    2015-04-01

    Ab-initio calculations for V-doped BeSe and BeTe semiconductors are performed by means of all-electrons full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The structural properties are optimized using the Wu-Cohen generalized gradient approximation functional, whereas modified Becke and Jhonson local density approximation functional has been employed for evaluating the spin-polarized electronic and magnetic properties. Magnetic stability at various doping concentrations in ferromagnetic (FM) and anti-ferromagnetic (AFM) ordering is investigated by comparing the minimum total energies and enthalpies of formation (ΔH). Studied band structures, density of states, total energy, exchange interactions and magnetic moments manifest both alloys with half-metallic ferromagnetic behavior. Moreover, their valance bands are found to be paired ferromagnetically with V atoms. Furthermore, it was observed that the magnetic moment of vanadium atom reduces from free space charge value due to p–d hybridization which yields small magnetic moments on the Be, Se and Te sites. - Highlights: • Density functional calculations for V-doped BeSe and BeTe are performed. • V-doped BeSe and BeTe are found to be stable half-metallic ferromagnetism. • Improved electronic properties are achieved using mBJLDA which confirm HMF. • The half-metallic gaps show non-linear variation with increasing dopant concentration.

  17. Ab initio study of cubic complex Bi2CrCuO6 perovskite

    International Nuclear Information System (INIS)

    Fajardo, F.; Cardona, R.; Landinez Tellez, D.A.; Arbey Rodriguez M, J.; Roa-Rojas, J.

    2008-01-01

    We report a detailed calculation of the structural and electronic properties for the cubic complex Bi 2 CrCuO 6 perovskite material by density functional theory. The exchange-correlation potential was included through the generalized gradient approximation. From the adjusting of Murnaghan state equation to the energy as a function of volume data, we obtain an ideal lattice parameter of 7.763 A. The density of states study was carried out considering the two spin polarizations. Results reveal that this material behaves as a conductor to the spin-down polarization and evidence a semiconductor tendency to the spin-up configuration. This tendency to the half-metallicity character is corroborated by the integer number of magnetic moment (3.0 μ B ), which is attributed to the Cr-spin-up orbital contribution

  18. Electronic structure, magnetism and thermoelectricity in layered perovskites: Sr2SnMnO6 and Sr2SnFeO6

    Science.gov (United States)

    Khandy, Shakeel Ahmad; Gupta, Dinesh C.

    2017-11-01

    Layered structures especially perovskites have titanic potential for novel device applications and thanks to the multifunctional properties displayed in these materials. We forecast and justify the robust spin-polarized ferromagnetism in half-metallic Sr2SnFeO6 and semiconducting Sr2SnMnO6 perovskite oxides. Different approximation methods have been argued to put forward their physical properties. The intriguingly intricate electronic band structures favor the application of these materials in spintronics. The transport parameters like Seebeck coefficient, electrical and thermal conductivity, have been put together to establish their thermoelectric response. Finally, the layered oxides are found to switch their application as thermoelectric materials and hence, these concepts design the principles of the technologically desired thermoelectric and spin based devices.

  19. Half-metallicity in a BiFeO3/La2/3Sr1/3MnO3 superlattice: A first-principles study

    KAUST Repository

    Jiwuer, Jilili; Eckern, Ulrich; Schwingenschlö gl, Udo

    2013-01-01

    We present first-principles results for the electronic, magnetic, and optical properties of the heterostructure as obtained by spin-polarized calculations using density functional theory. The electronic states of the heterostructure are compared to those of the bulk compounds. Structural relaxation turns out to have only a minor impact on the chemical bonding, even though the oxygen octahedra in develop some distortions due to the interface strain. While a small charge transfer affects the heterointerfaces, our results demonstrate that the half-metallic character of is fully maintained. © EPLA, 2013.

  20. Electric Field Tuning Non-volatile Magnetism in Half-Metallic Alloys Co2FeAl/Pb(Mg1/3Nb2/3)O3-PbTiO3 Heterostructure

    Science.gov (United States)

    Dunzhu, Gesang; Wang, Fenglong; Zhou, Cai; Jiang, Changjun

    2018-03-01

    We reported the non-volatile electric field-mediated magnetic properties in the half-metallic Heusler alloy Co2FeAl/Pb(Mg1/3Nb2/3)O3-PbTiO3 heterostructure at room temperature. The remanent magnetization with different applied electric field along [100] and [01-1] directions was achieved, which showed the non-volatile remanent magnetization driven by an electric field. The two giant reversible and stable remanent magnetization states were obtained by applying pulsed electric field. This can be attributed to the piezostrain effect originating from the piezoelectric substrate, which can be used for magnetoelectric-based memory devices.

  1. Curtailing Perovskite Processing Limitations via Lamination at the Perovskite/Perovskite Interface

    Energy Technology Data Exchange (ETDEWEB)

    Van Hest, Marinus F [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Moore, David [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Klein, Talysa [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Christians, Jeffrey A [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Beard, Matthew C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Berry, Joseph J [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Dunfield, Sean P. [University of Colorado; Fabian, David M. [University of California Irvine; Dixon, Alex G. [University of Colorado; Dou, Benjia [University of Colorado; Ardo, Shane [University of California Irvine; Shaheen, Sean E. [University of Colorado

    2018-04-24

    Standard layer-by-layer solution processing methods constrain lead-halide perovskite device architectures. The layer below the perovskite must be robust to the strong organic solvents used to form the perovskite while the layer above has a limited thermal budget and must be processed in nonpolar solvents to prevent perovskite degradation. To circumvent these limitations, we developed a procedure where two transparent conductive oxide/transport material/perovskite half stacks are independently fabricated and then laminated together at the perovskite/perovskite interface. Using ultraviolet-visible absorption spectroscopy, external quantum efficiency, X-ray diffraction, and time-resolved photoluminesence spectroscopy, we show that this procedure improves photovoltaic properties of the perovskite layer. Applying this procedure, semitransparent devices employing two high-temperature oxide transport layers were fabricated, which realized an average efficiency of 9.6% (maximum: 10.6%) despite series resistance limitations from the substrate design. Overall, the developed lamination procedure curtails processing constraints, enables new device designs, and affords new opportunities for optimization.

  2. A first-principle investigation of spin-gapless semiconductivity, half-metallicity, and fully-compensated ferrimagnetism property in Mn{sub 2}ZnMg inverse Heusler compound

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xiaotian [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Cheng, Zhenxiang, E-mail: cheng@uow.edu.au [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Khenata, Rabah [Laboratoire de Physique Quantique, de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara 29000 (Algeria); Rozale, Habib [Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000 Sidi-Bel-Abbès (Algeria); Wang, Jianli [Institute for Superconducting & Electronic Materials (ISEM), University of Wollongong, Wollongong 2500 (Australia); Wang, Liying; Guo, Ruikang [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China); Liu, Guodong, E-mail: gdliu1978@126.com [School of Material Sciences and Engineering, Hebei University of Technology, Tianjin 300130 (China)

    2017-02-01

    Recently, spin-gapless semiconductors (SGSs) and half-metallic materials (HMMs) have received considerable interest in the fields of materials sciences and solid-state physics because they can provide a high degree of spin polarization in electron transport. The results on band structure calculations reveal that the metallic fully-compensated ferrimagnet (M-FCF) Mn{sub 2}ZnMg becomes half-metallic fully-compensated ferrimagnet (HM-FCF), fully-compensated ferrimagnetic semiconductor (FCF-S) and fully-compensated ferrimagnetic spin-gapless semiconductor (FCF-SGS) if the uniform strain applied. However, the metallic fully-compensated ferrimagnetism property of the Mn{sub 2}ZnMg is robust to the tetragonalization. The structure stability based on the calculations of the cohesion energy and the formation energy of this compound has been tested. Furthermore, a magnetic state transition from antiferromagentic (AFM) state to non-magnetic (NM) state can be observed at the lattice constant of 5.20 Å. - Highlights: • Mn{sub 2}ZnMg is a M-FCF at its equilibrium lattice constant. • We study the effect of uniform strain on the physical nature transition of Mn{sub 2}ZnMg. • The M-FCF property of the Mn{sub 2}ZnMg is robust to the tetragonalization. • A magnetic phase transition occurs at 5.20 Å.

  3. Optimized effective potential model for the double perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6

    International Nuclear Information System (INIS)

    Solovyev, I V

    2011-01-01

    In an attempt to explore half-metallic properties of the double perovskites Sr 2-x Y x VMoO 6 and Sr 2-x Y x VTcO 6 , we construct an effective low-energy model, which describes the behavior of the t 2g states of these compounds. All parameters of such a model are derived rigorously on the basis of first-principles electronic structure calculations. In order to solve this model, we employ the optimized effective potential method and treat the correlation interactions in the random phase approximation. Although correlation interactions considerably reduce the intraatomic exchange splitting in comparison with the Hartree-Fock approach, this splitting still substantially exceeds the typical values obtained in the local-spin-density approximation (LSDA), which alters many predictions based on the LSDA. Our main results are summarized as follows. (i) All ferromagnetic states are expected to be half-metallic. However, their energies are generally higher than those of the ferrimagnetic ordering between V and Mo/Tc sites (except Sr 2 VMoO 6 ). (ii) All ferrimagnetic states are metallic (except fully insulating Y 2 VTcO 6 ) and no half-metallic antiferromagnetism has been found. (iii) Moreover, many of the ferrimagnetic structures appear to be unstable with respect to the spin-spiral alignment. Thus, the true magnetic ground state of these systems is expected to be more complex. In addition, we discuss several methodological issues related to nonuniqueness of the effective potential for the half-metallic and magnetic insulating states.

  4. Optimized effective potential model for the double perovskites Sr2 - xYxVMoO6 and Sr2 - xYxVTcO6

    Science.gov (United States)

    Solovyev, I. V.

    2011-08-01

    In an attempt to explore half-metallic properties of the double perovskites Sr2 - xYxVMoO6 and Sr2 - xYxVTcO6, we construct an effective low-energy model, which describes the behavior of the t2g states of these compounds. All parameters of such a model are derived rigorously on the basis of first-principles electronic structure calculations. In order to solve this model, we employ the optimized effective potential method and treat the correlation interactions in the random phase approximation. Although correlation interactions considerably reduce the intraatomic exchange splitting in comparison with the Hartree-Fock approach, this splitting still substantially exceeds the typical values obtained in the local-spin-density approximation (LSDA), which alters many predictions based on the LSDA. Our main results are summarized as follows. (i) All ferromagnetic states are expected to be half-metallic. However, their energies are generally higher than those of the ferrimagnetic ordering between V and Mo/Tc sites (except Sr2VMoO6). (ii) All ferrimagnetic states are metallic (except fully insulating Y2VTcO6) and no half-metallic antiferromagnetism has been found. (iii) Moreover, many of the ferrimagnetic structures appear to be unstable with respect to the spin-spiral alignment. Thus, the true magnetic ground state of these systems is expected to be more complex. In addition, we discuss several methodological issues related to nonuniqueness of the effective potential for the half-metallic and magnetic insulating states.

  5. Structural Properties of Ferroelectric Perovskites

    National Research Council Canada - National Science Library

    Vanderbilt, David

    1998-01-01

    Under this research grant, we carried out realistic first-principles computer calculations of the ground-state and finite-temperature structural and dielectric properties of cubic perovskite materials...

  6. Magnetoelastic coupling in Sr2(Fe1-xCrx)ReO6 double perovskites

    International Nuclear Information System (INIS)

    Serrate, D; Teresa, J M De; Algarabel, P A; Marquina, C; Blasco, J; Ibarra, M R; Galibert, J

    2007-01-01

    We have investigated magnetoelastic coupling in Sr 2 (Fe 1-x Cr x )ReO 6 polycrystalline double perovskites. The end compound, Sr 2 CrReO 6 , shows a high ferromagnetic transition temperature of 635 K and is thought to exhibit a nearly half-metallic conduction band. We probed the unexpected high orbital moment borne by the Re atom by means of volume and anisotropic magnetostriction measurements in magnetic fields up to 12 T. Our magnetostriction results can be explained by the existence of a large spin-orbit coupling which, in combination with crystal-field effects, produces a single-ion type magnetostrictive response. The Re orbital moment triggers a greatly enhanced magnetocrystalline anisotropy compared to other ferromagnetic double perovskites. From our magnetostriction data, the temperature dependence of the coercive field as a function of Cr-doping is obtained. We discovered that the coercive field increases as Fe is replaced with Cr, which is linked to a strong enhancement of the magnetic anisotropy. This suggests a close relationship between the Fe[Cr]-O-Re coupling and the magnetic anisotropy. We also analysed the impact of the Re orbital moment on the spin-dependent transport across Sr 2 CrReO 6 grain boundaries. The present work opens up the possible use of these compounds for magnetostrictive applications in a wide temperature and magnetic field range

  7. Multifunctional optoelectronic devices based on perovskites

    KAUST Repository

    Saidaminov, Makhsud I.; Bakr, Osman

    2017-01-01

    Embodiments of the present disclosure provide methods of growing halide films (e.g., single crystal halide perovskites or multi-crystal halide perovskites) on a structure, dual-mode photodetectors, methods of use, and the like.

  8. Photocatalysis: HI-time for perovskites

    DEFF Research Database (Denmark)

    Vesborg, Peter Christian Kjærgaard

    2017-01-01

    Organolead halide perovskite solar absorbers demonstrate high photovoltaic efficiencies but they are notorious for their intolerance to water. Now, methylammonium lead iodide perovskites are used to harvest solar energy — in water — via photocatalytic generation of hydrogen from solutions...

  9. Multifunctional optoelectronic devices based on perovskites

    KAUST Repository

    Saidaminov, Makhsud I.

    2017-10-19

    Embodiments of the present disclosure provide methods of growing halide films (e.g., single crystal halide perovskites or multi-crystal halide perovskites) on a structure, dual-mode photodetectors, methods of use, and the like.

  10. Hybrid Organic-Inorganic Perovskite Photodetectors.

    Science.gov (United States)

    Tian, Wei; Zhou, Huanping; Li, Liang

    2017-11-01

    Hybrid organic-inorganic perovskite materials garner enormous attention for a wide range of optoelectronic devices. Due to their attractive optical and electrical properties including high optical absorption coefficient, high carrier mobility, and long carrier diffusion length, perovskites have opened up a great opportunity for high performance photodetectors. This review aims to give a comprehensive summary of the significant results on perovskite-based photodetectors, focusing on the relationship among the perovskite structures, device configurations, and photodetecting performances. An introduction of recent progress in various perovskite structure-based photodetectors is provided. The emphasis is placed on the correlation between the perovskite structure and the device performance. Next, recent developments of bandgap-tunable perovskite and hybrid photodetectors built from perovskite heterostructures are highlighted. Then, effective approaches to enhance the stability of perovskite photodetector are presented, followed by the introduction of flexible and self-powered perovskite photodetectors. Finally, a summary of the previous results is given, and the major challenges that need to be addressed in the future are outlined. A comprehensive summary of the research status on perovskite photodetectors is hoped to push forward the development of this field. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. Stability Issues on Perovskite Solar Cells

    Directory of Open Access Journals (Sweden)

    Xing Zhao

    2015-11-01

    Full Text Available Organo lead halide perovskite materials like methylammonium lead iodide (CH3NH3PbI3 and formamidinium lead iodide (HC(NH22PbI3 show superb opto-electronic properties. Based on these perovskite light absorbers, power conversion efficiencies of the perovskite solar cells employing hole transporting layers have increased from 9.7% to 20.1% within just three years. Thus, it is apparent that perovskite solar cell is a promising next generation photovoltaic technology. However, the unstable nature of perovskite was observed when exposing it to continuous illumination, moisture and high temperature, impeding the commercial development in the long run and thus becoming the main issue that needs to be solved urgently. Here, we discuss the factors affecting instability of perovskite and give some perspectives about further enhancement of stability of perovskite solar cell.

  12. Patterning of Perovskite Single Crystals

    KAUST Repository

    Corzo, Daniel

    2017-06-12

    As the internet-of-things hardware integration continues to develop and the requirements for electronics keep diversifying and expanding, the necessity for specialized properties other than the classical semiconductor performance becomes apparent. The success of emerging semiconductor materials depends on the manufacturability and cost as much as on the properties and performance they offer. Solution-based semiconductors are an emerging concept that offers the advantage of being compatible with large-scale manufacturing techniques and have the potential to yield high-quality electronic devices at a lower cost than currently available solutions. In this work, patterns of high-quality MAPbBr3 perovskite single crystals in specific locations are achieved through the modification of the substrate properties and solvent engineering. The fabrication of the substrates involved modifying the surface adhesion forces through functionalization with self-assembled monolayers and patterning them by photolithography processes. Spin coating and blade coating were used to deposit the perovskite solution on the modified silicon substrates. While single crystal perovskites were obtained with the modification of substrates alone, solvent engineering helped with improving the Marangoni flows in the deposited droplets by increasing the contact angle and lowering the evaporation rate, therefore controlling and improving the shape of the grown perovskite crystals. The methodology is extended to other types of perovskites such as the transparent MAPbCl3 and the lead-free MABi2I9, demonstrating the adaptability of the process. Adapting the process to electrode arrays opened up the path towards the fabrication of optoelectronic devices including photodetectors and field-effect transistors, for which the first iterations are demonstrated. Overall, manufacturing and integration techniques permitting the fabrication of single crystalline devices, such as the method in this thesis work, are

  13. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jilili, Jiwuer

    2016-07-13

    structure of bulk CaMnO3 and LaNiO3. An onsite Coulomn interaction term U is tested for both the Mn and Ni atoms. G-type antiferromagnetism and insulating properties of CaMnO3 are reproduced with U = 3 eV and ferromagnetic ordering is favorable when CaMnO3 is strained to the substrate lattice constant. This implies that the CaMnO3 magnetism is sensitive to both strain and the U parameter. Antiparallel orientation of the Mn and Ti moments has been found experimentally in the BiMnO3/SrTiO3 superlattice. By introducing O defects at different layers, we find similar patterns when the defect is located in the BiO layer. The structural, electronic and magnetic properties are analysed. Strong hybridization between the d3z2−r2 orbitals of the Mn and Ti atoms near the O defect is found. The effect of uniaxial strain for the formation of a two-dimensional electron gas and the interfacial Ti magnetic moments of the (LaMnO3)2/(SrTiO3)2 superlattice are investigated. By tuning the strain state from compressive to tensile, we predict under which conditions the spin-polarization of the electron gas is enhanced. Since the thickness ratio of the superlattice correlates with the strain state, we also study the structural, electronic and magnetism trends of (LaMnO3)n/(SrTiO3)m superlattices with varying layer thicknesses. The main finding is that half-metallicity will vanish for n, m > 8. Reduction of the minority band gaps with increasing n and m originates mainly from an energetic downshift of the Ti dxy states. Along with these, the interrelation between the interface geometry and the electronic properties of the antiferromagnetic/ferromagnetic superlattice BiFeO3/ La0.7Sr0.3MnO3 is investigated. The magnetic and optical properties are also analysed by first principles calculations. The half-metallic character of bulk La0.7Sr0.3MnO3 is maintained in the superlattice, which implies potential applications on spintronics and memory devices.

  14. Half-Metallic Anti-Ferromagnets

    Indian Academy of Sciences (India)

    This would be a particularly desirable property, for example in spin-polarized Scanning Tunneling Microscopy (STM) , …Currently such experiments are complicated by the existence of a permanent magnetic tip (required to produce the spin-polarized electrons) close to the magnetic surface being investigated.

  15. Morphology modification of perovskite film by a simple post-treatment process in perovskite solar cell

    Energy Technology Data Exchange (ETDEWEB)

    Song, J.; Yang, Y.; Zhao, Y.L., E-mail: sdyulong@cumt.edu.cn; Che, M.; Zhu, L.; Gu, X.Q.; Qiang, Y.H., E-mail: yhqiang@cumt.edu.cn

    2017-03-15

    Highlights: • Perovskite films were post-treated by DMF/CBZ, DMSO/CBZ, or GBL/CBZ blend solvents. • This process could repair pinholes and enhance coverage in perovskite film. • This technique could modify charge transfer process at TiO{sub 2}/perovskite interface. - Abstract: A homogenous perovskite thin film with high coverage is a determining factor for high performance perovskite solar cells. Unlike previous pre-treatments aiming at perovskite precursor, we proposed a simple method to modify the morphology of perovskite films by post-treatment process using mixed solvents of N,N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO), or 1,4-butyrolactone (GBL) with chlorobenzene (CBZ) in this paper. As good solvent of perovskite, DMF, DMSO, and GBL could dissolve the formed perovskite film. Meanwhile, CBZ, anti-solvent of perovskite film, could decrease the dissolving capacity of these good solvents. Therefore, the perovskite film coverage might be improved by the partial dissolution and recrystallization after solvent post-treatment process. Electrochemical impedance spectrometry (EIS) and time-resolved photoluminescence (TRPL) indicated that this post-treatment process could enhance charge transfer at TiO{sub 2}/perovskite interface. Finally, the conversion efficiency increased from 10.10% to 11.82%, 11.68%, and 10.66% using perovskite films post-treated by DMF/CBZ, DMSO/CBZ, and GBL/CBZ blend solvents, respectively.

  16. Systems and methods for scalable perovskite device fabrication

    Science.gov (United States)

    Huang, Jinsong; Dong, Qingfeng; Sao, Yuchuan

    2017-02-28

    Continuous processes for fabricating a perovskite device are described that include using a doctor blade for continuously forming a perovskite layer and using a conductive tape lamination process to form an anode or a cathode layer on the perovskite device.

  17. Monolithic Perovskite Silicon Tandem Solar Cells with Advanced Optics

    Energy Technology Data Exchange (ETDEWEB)

    Goldschmidt, Jan C.; Bett, Alexander J.; Bivour, Martin; Blasi, Benedikt; Eisenlohr, Johannes; Kohlstadt, Markus; Lee, Seunghun; Mastroianni, Simone; Mundt, Laura; Mundus, Markus; Ndione, Paul; Reichel, Christian; Schubert, Martin; Schulze, Patricia S.; Tucher, Nico; Veit, Clemens; Veurman, Welmoed; Wienands, Karl; Winkler, Kristina; Wurfel, Uli; Glunz, Stefan W.; Hermle, Martin

    2016-11-14

    For high efficiency monolithic perovskite silicon tandem solar cells, we develop low-temperature processes for the perovskite top cell, rear-side light trapping, optimized perovskite growth, transparent contacts and adapted characterization methods.

  18. Magnetoresistance stories of double perovskites

    Indian Academy of Sciences (India)

    grain surfaces have also been proposed to act as tunnel barriers in Sr2FeMoO6. ... these double perovskites, a gradual decrease in the low-field MR and saturation ... simultaneously, and therefore serious material engineering was needed.

  19. Vibrational spectra of ordered perovskites

    NARCIS (Netherlands)

    Corsmit, A.F.; Hoefdraad, H.E.; Blasse, G.

    1972-01-01

    The vibrational spectra of the molecular M6+O6 (M = Mo, Te, W) group in ordered perovskites of the type Ba2M2+M6+O6 are reported. These groups have symmetry Oh, whereas their site symmetry is also Oh. An assignment of the internal vibrations is presented.

  20. Thermochromic halide perovskite solar cells

    Science.gov (United States)

    Lin, Jia; Lai, Minliang; Dou, Letian; Kley, Christopher S.; Chen, Hong; Peng, Fei; Sun, Junliang; Lu, Dylan; Hawks, Steven A.; Xie, Chenlu; Cui, Fan; Alivisatos, A. Paul; Limmer, David T.; Yang, Peidong

    2018-03-01

    Smart photovoltaic windows represent a promising green technology featuring tunable transparency and electrical power generation under external stimuli to control the light transmission and manage the solar energy. Here, we demonstrate a thermochromic solar cell for smart photovoltaic window applications utilizing the structural phase transitions in inorganic halide perovskite caesium lead iodide/bromide. The solar cells undergo thermally-driven, moisture-mediated reversible transitions between a transparent non-perovskite phase (81.7% visible transparency) with low power output and a deeply coloured perovskite phase (35.4% visible transparency) with high power output. The inorganic perovskites exhibit tunable colours and transparencies, a peak device efficiency above 7%, and a phase transition temperature as low as 105 °C. We demonstrate excellent device stability over repeated phase transition cycles without colour fade or performance degradation. The photovoltaic windows showing both photoactivity and thermochromic features represent key stepping-stones for integration with buildings, automobiles, information displays, and potentially many other technologies.

  1. Thermochromic halide perovskite solar cells.

    Science.gov (United States)

    Lin, Jia; Lai, Minliang; Dou, Letian; Kley, Christopher S; Chen, Hong; Peng, Fei; Sun, Junliang; Lu, Dylan; Hawks, Steven A; Xie, Chenlu; Cui, Fan; Alivisatos, A Paul; Limmer, David T; Yang, Peidong

    2018-03-01

    Smart photovoltaic windows represent a promising green technology featuring tunable transparency and electrical power generation under external stimuli to control the light transmission and manage the solar energy. Here, we demonstrate a thermochromic solar cell for smart photovoltaic window applications utilizing the structural phase transitions in inorganic halide perovskite caesium lead iodide/bromide. The solar cells undergo thermally-driven, moisture-mediated reversible transitions between a transparent non-perovskite phase (81.7% visible transparency) with low power output and a deeply coloured perovskite phase (35.4% visible transparency) with high power output. The inorganic perovskites exhibit tunable colours and transparencies, a peak device efficiency above 7%, and a phase transition temperature as low as 105 °C. We demonstrate excellent device stability over repeated phase transition cycles without colour fade or performance degradation. The photovoltaic windows showing both photoactivity and thermochromic features represent key stepping-stones for integration with buildings, automobiles, information displays, and potentially many other technologies.

  2. Magnetoresistance stories of double perovskites

    Indian Academy of Sciences (India)

    2015-05-28

    May 28, 2015 ... Tunnelling magnetoresistance (TMR) in polycrystalline double perovskites has been an important research topic for more than a decade now, where the nature of the insulating tunnel barrier is the core issue of debate. Other than the nonmagnetic grain boundaries as conventional tunnel barriers, intragrain ...

  3. Perovskite catalysts for oxidative coupling

    Science.gov (United States)

    Campbell, Kenneth D.

    1991-01-01

    Perovskites of the structure A.sub.2 B.sub.2 C.sub.3 O.sub.10 are useful as catalysts for the oxidative coupling of lower alkane to heavier hydrocarbons. A is alkali metal; B is lanthanide or lanthanum, cerium, neodymium, samarium, praseodymium, gadolinium or dysprosium; and C is titanium.

  4. Controlled Confinement of Half-metallic 2D Electron Gas in BaTiO3/Ba2FeReO6/BaTiO3 Heterostructures: A First-principles Study

    Science.gov (United States)

    Saha-Dasgupta, Tanusri; Baidya, Santu; Waghmare, Umesh; Paramekanti, Arun

    Using density functional theory calculations, we establish that the half-metallicity of bulk Ba2FeReO6 survives down i to 1 nm thickness in BaTiO3/Ba2FeReO6/BaTiO3 heterostructures grown along the (001) and (111) directions. The confinement of the two-dimensional (2D) electron gas in this quantum well structure arises from the suppressed hybridization between Re/Fe d states and unoccupied Ti d states, and it is further strengthened by polar fields for the (111) direction. This mechanism, distinct from the polar catastrophe, leads to an order of magnitude stronger confinement of the 2D electron gas than that at the LaAlO3/SrTiO3 interface. We further show low-energy bands of (111) heterostructure display nontrivial topological character. Our work opens up the possibility of realizing ultra-thin spintronic devices. Journal Ref: Phys. Rev. B 92, 161106(R) (2015) S.B. and T.S.D thank Department of Science and Technology, India for the support through Thematic Unit of Excellence. AP was supported by NSERC (Canada).

  5. Fluorescence extended X-ray absorption fine structure analysis of half-metallic ferromagnet 'zinc-blende CrAs' grown on GaAs by molecular beam epitaxy

    CERN Document Server

    Ofuchi, H; Ono, K; Oshima, M; Akinaga, H; Manago, T

    2003-01-01

    In this work, geometric structures for a half-metallic ferromagnet 'zinc-blende CrAs', which showed ferromagnetic behavior beyond room temperature, were investigated using fluorescence extended X-ray absorption fine structure (EXAFS) measurement. The EXAFS measurements revealed that As atoms around Cr atoms in the 2 nm CrAs film grown on a GaAs(0 0 1) substrate were coordinated tetrahedrally, indicating formation of zinc-blende CrAs. The Cr-As bond length in the zinc-blende CrAs is 2.49 A. This value is close to that which was estimated from the lattice constant (5.82 A) of ferromagnetic zinc-blende CrAs calculated by full-potential linearized augmented-plane wave method. The EXAFS analysis show that the theoretically predicted zinc-blende CrAs can be fabricated on GaAs(0 0 1) substrate by low-temperature molecular-beam epitaxy.

  6. Fluorescence extended X-ray absorption fine structure analysis of half-metallic ferromagnet 'zinc-blende CrAs' grown on GaAs by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Ofuchi, H.; Mizuguchi, M.; Ono, K.; Oshima, M.; Akinaga, H.; Manago, T.

    2003-01-01

    In this work, geometric structures for a half-metallic ferromagnet 'zinc-blende CrAs', which showed ferromagnetic behavior beyond room temperature, were investigated using fluorescence extended X-ray absorption fine structure (EXAFS) measurement. The EXAFS measurements revealed that As atoms around Cr atoms in the 2 nm CrAs film grown on a GaAs(0 0 1) substrate were coordinated tetrahedrally, indicating formation of zinc-blende CrAs. The Cr-As bond length in the zinc-blende CrAs is 2.49 A. This value is close to that which was estimated from the lattice constant (5.82 A) of ferromagnetic zinc-blende CrAs calculated by full-potential linearized augmented-plane wave method. The EXAFS analysis show that the theoretically predicted zinc-blende CrAs can be fabricated on GaAs(0 0 1) substrate by low-temperature molecular-beam epitaxy

  7. Planar-integrated single-crystalline perovskite photodetectors

    KAUST Repository

    Saidaminov, Makhsud I.; Adinolfi, Valerio; Comin, Riccardo; Abdelhady, Ahmed L.; Peng, Wei; Dursun, Ibrahim; Yuan, Mingjian; Hoogland, Sjoerd; Sargent, Edward H.; Bakr, Osman

    2015-01-01

    Hybrid perovskites are promising semiconductors for optoelectronic applications. However, they suffer from morphological disorder that limits their optoelectronic properties and, ultimately, device performance. Recently, perovskite single crystals

  8. Ligand-Stabilized Reduced-Dimensionality Perovskites

    KAUST Repository

    Quan, Li Na; Yuan, Mingjian; Comin, Riccardo; Voznyy, Oleksandr; Beauregard, Eric M.; Hoogland, Sjoerd; Buin, Andrei; Kirmani, Ahmad R.; Zhao, Kui; Amassian, Aram; Kim, Dong Ha; Sargent, Edward H.

    2016-01-01

    Metal halide perovskites have rapidly advanced thin film photovoltaic performance; as a result, the materials’ observed instabilities urgently require a solution. Using density functional theory (DFT), we show that a low energy of formation, exacerbated in the presence of humidity, explains the propensity of perovskites to decompose back into their precursors. We find, also using DFT, that intercalation of phenylethylammonium between perovskite layers introduces quantitatively appreciable van der Waals interactions; and these drive an increased formation energy and should therefore improve material stability. Here we report the reduced-dimensionality (quasi-2D) perovskite films that exhibit improved stability while retaining the high performance of conventional three-dimensional perovskites. Continuous tuning of the dimensionality, as assessed using photophysical studies, is achieved by the choice of stoichiometry in materials synthesis. We achieved the first certified hysteresis-free solar power conversion in a planar perovskite solar cell, obtaining a 15.3% certified PCE, and observe greatly improved performance longevity.

  9. Ligand-Stabilized Reduced-Dimensionality Perovskites

    KAUST Repository

    Quan, Li Na

    2016-02-03

    Metal halide perovskites have rapidly advanced thin film photovoltaic performance; as a result, the materials’ observed instabilities urgently require a solution. Using density functional theory (DFT), we show that a low energy of formation, exacerbated in the presence of humidity, explains the propensity of perovskites to decompose back into their precursors. We find, also using DFT, that intercalation of phenylethylammonium between perovskite layers introduces quantitatively appreciable van der Waals interactions; and these drive an increased formation energy and should therefore improve material stability. Here we report the reduced-dimensionality (quasi-2D) perovskite films that exhibit improved stability while retaining the high performance of conventional three-dimensional perovskites. Continuous tuning of the dimensionality, as assessed using photophysical studies, is achieved by the choice of stoichiometry in materials synthesis. We achieved the first certified hysteresis-free solar power conversion in a planar perovskite solar cell, obtaining a 15.3% certified PCE, and observe greatly improved performance longevity.

  10. Cerium luminescence in nd0 perovskites

    International Nuclear Information System (INIS)

    Setlur, A.A.; Happek, U.

    2010-01-01

    The luminescence of Ce 3+ in perovskite (ABO 3 ) hosts with nd 0 B-site cations, specifically Ca(Hf,Zr)O 3 and (La,Gd)ScO 3 , is investigated in this report. The energy position of the Ce 3+ excitation and emission bands in these perovskites is compared to those of typical Al 3+ perovskites; we find a Ce 3+ 5d 1 centroid shift and Stokes shift that are larger versus the corresponding values for the Al 3+ perovskites. It is also shown that Ce 3+ luminescence quenching is due to Ce 3+ photoionization. The comparison between these perovskites shows reasonable correlations between Ce 3+ luminescence quenching, the energy position of the Ce 3+ 5d 1 excited state with respect to the host conduction band, and the host composition. - Graphical abstract: Ce 3+ decay times versus temperature for perovskites with nd 0 B-site cations.

  11. Investigation of Iron-based double perovskite oxides on the magnetic phase stability, mechanical, electronic and optical properties via first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Rached, H., E-mail: habib_rached@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 (Algeria); Département de Physique, Faculté des Sciences Exactes et Informatique, Université Hassiba BenBouali de Chlef, Chlef, 02000 (Algeria); Bendaoudia, S. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 (Algeria); Rached, D., E-mail: rachdj@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences Exactes, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000 (Algeria)

    2017-06-01

    The main goal of the present work is to obtain report on the magnetic phase stability, mechanical, electronic and optical properties of double perovskite oxides Pb{sub 2}FeMO{sub 6} (M = Mo, Re and W) by employing the ab-initio plane-wave method, based on the density functional theory (DFT). The exchange-correlation (XC) energy of electrons was treated using the Perdew–Burke–Ernzerhof parametrization. The ground-state electronic properties for different magnetic configurations were calculated. The formation enthalpies has been evaluated in order to determinate the stability of our compounds. The independent elastic constants and the related mechanical properties are investigated. The electronic structure calculation reveal the half-metallic ferrimagnets (FiM-HM) for all investigated compounds. The optical constants as the dielectric function, refractive index, optical reflectivity and absorption coefficient were calculated and discussed in detail. Therefore, our compounds are identified as potential candidates for spintronic applications and high performance electronic devices. - Highlights: • Based on the DFT calculation, the Pb{sub 2}FeMO{sub 6} (M = Mo, Re and W) compounds have been investigated. • The ground-state properties are predicted. • The mechanical properties reveals that these compounds are stable against any elastic deformations. • The electronic structures reveals the half-metallic ferrimagnets (FiM-HM) for all investigated compounds.

  12. High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn{sub 2}RuSi by first-principles and quasi-harmonic Debye model

    Energy Technology Data Exchange (ETDEWEB)

    Song, Ting [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Ma, Qin, E-mail: maqin_lut@yeah.net [State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050 (China); Sun, Xiao-Wei [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Liu, Zi-Jiang [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Department of Physics, Lanzhou City University, Lanzhou 730070 (China); Wei, Xiao-Ping [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Tian, Jun-Hong [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 (China)

    2017-02-15

    First-principles calculations based on density functional theory and quasi-harmonic Debye model are used to investigate the high-pressure and high-temperature physical properties, including the lattice constant, magnetic moment, density of states, pressure-volume-temperature relationship, bulk modulus, thermal expansivity, heat capacity, and Grüneisen parameter for the new Mn-based full-Heusler alloy Mn{sub 2}RuSi in CuHg{sub 2}Ti-type structure. The optimized equilibrium lattice constant is consistent with experimental and other theoretical results. The calculated total spin magnetic moment remains an integral value of 2.0 μ{sub B} in the lattice constant range of 5.454–5.758 Å, and then decreases very slowly with the decrease of lattice constant to 5.333 Å. By the spin resolved density of states calculations, we have shown that Mn{sub 2}RuSi compound presents half-metallic ferrimagnetic properties under the equilibrium lattice constant. The effects of temperature and pressure on bulk modulus, thermal expansivity, heat capacity, and Grüneisen parameter are opposite, which are consistent with a compression rate of volume. Furthermore, the results show that the effect of temperature is larger than pressure for heat capacity and the effect of high temperature and pressure on thermal expansion coefficient is small. All the properties of Mn{sub 2}RuSi alloy are summarized in the pressure range of 0–100 GPa and the temperature up to 1200 K. - Highlights: • High-pressure and high-temperature physical properties of Mn2RuSi were investigated. • Ferrimagnetic ground state has been confirmed in Mn2RuSi alloy. • The first-principle calculations and quasi-harmonic Debye model were used. • The pressure up to 100 GPa and the temperature up to 1200 K.

  13. Perovskites synthesis to SOFC anodes

    International Nuclear Information System (INIS)

    Wendler, L.P.; Chinelatto, A.L.; Chinelatto, A.S.A.; Ramos, K.

    2012-01-01

    Perovskite structure materials containing lanthanum have been widely applied as solid oxide fuel cells (SOFCs) electrodes, due to its electrical properties. Was investigated the obtain of the perovskite structure LaCr 0,5 Ni 0,5 O 3 , by Pechini method, and its suitability as SOFC anode. The choice of this composition was based on the stability provided by chromium and the catalytic properties of nickel. After preparing the resins, the samples were calcined at 300 deg C, 600 deg C, 700 deg C and 850 deg C. The resulting powders were characterized by X-ray diffraction to determine the existing phases. Furthermore, were performed other analysis, like X-ray fluorescence, He pycnometry, specific surface area by BET isotherm and scanning electronic microscopy (author)

  14. Computer predictions on Rh-based double perovskites with unusual electronic and magnetic properties

    Science.gov (United States)

    Halder, Anita; Nafday, Dhani; Sanyal, Prabuddha; Saha-Dasgupta, Tanusri

    2018-03-01

    In search for new magnetic materials, we make computer prediction of structural, electronic and magnetic properties of yet-to-be synthesized Rh-based double perovskite compounds, Sr(Ca)2BRhO6 (B=Cr, Mn, Fe). We use combination of evolutionary algorithm, density functional theory, and statistical-mechanical tool for this purpose. We find that the unusual valence of Rh5+ may be stabilized in these compounds through formation of oxygen ligand hole. Interestingly, while the Cr-Rh and Mn-Rh compounds are predicted to be ferromagnetic half-metals, the Fe-Rh compounds are found to be rare examples of antiferromagnetic and metallic transition-metal oxide with three-dimensional electronic structure. The computed magnetic transition temperatures of the predicted compounds, obtained from finite temperature Monte Carlo study of the first principles-derived model Hamiltonian, are found to be reasonably high. The prediction of favorable growth condition of the compounds, reported in our study, obtained through extensive thermodynamic analysis should be useful for future synthesize of this interesting class of materials with intriguing properties.

  15. Efficient Luminescence from Perovskite Quantum Dot Solids

    KAUST Repository

    Kim, Younghoon; Yassitepe, Emre; Voznyy, Oleksandr; Comin, Riccardo; Walters, Grant; Gong, Xiwen; Kanjanaboos, Pongsakorn; Nogueira, Ana F.; Sargent, Edward H.

    2015-01-01

    © 2015 American Chemical Society. Nanocrystals of CsPbX3 perovskites are promising materials for light-emitting optoelectronics because of their colloidal stability, optically tunable bandgap, bright photoluminescence, and excellent photoluminescence quantum yield. Despite their promise, nanocrystal-only films of CsPbX3 perovskites have not yet been fabricated; instead, highly insulating polymers have been relied upon to compensate for nanocrystals' unstable surfaces. We develop solution chemistry that enables single-step casting of perovskite nanocrystal films and overcomes problems in both perovskite quantum dot purification and film fabrication. Centrifugally cast films retain bright photoluminescence and achieve dense and homogeneous morphologies. The new materials offer a platform for optoelectronic applications of perovskite quantum dot solids.

  16. Oxyfluoride Chemistry of Layered Perovskite Compounds

    Directory of Open Access Journals (Sweden)

    Yoshihiro Tsujimoto

    2012-03-01

    Full Text Available In this paper, we review recent progress and new challenges in the area of oxyfluoride perovskite, especially layered systems including Ruddlesden-Popper (RP, Dion-Jacobson (DJ and Aurivillius (AV type perovskite families. It is difficult to synthesize oxyfluoride perovskite using a conventional solid-state reaction because of the high chemical stability of the simple fluoride starting materials. Nevertheless, persistent efforts made by solid-state chemists have led to a major breakthrough in stabilizing such a mixed anion system. In particular, it is known that layered perovskite compounds exhibit a rich variety of O/F site occupation according to the synthesis used. We also present the synthetic strategies to further extend RP type perovskite compounds, with particular reference to newly synthesized oxyfluorides, Sr2CoO3F and Sr3Fe2O5+xF2−x (x ~ 0.44.

  17. Non-collinear magnetism in multiferroic perovskites.

    Science.gov (United States)

    Bousquet, Eric; Cano, Andrés

    2016-03-31

    We present an overview of the current interest in non-collinear magnetism in multiferroic perovskite crystals. We first describe the different microscopic mechanisms giving rise to the non-collinearity of spins in this class of materials. We discuss, in particular, the interplay between non-collinear magnetism and ferroelectric and antiferrodistortive distortions of the perovskite structure, and how this can promote magnetoelectric responses. We then provide a literature survey on non-collinear multiferroic perovskites. We discuss numerous examples of spin cantings driving weak ferromagnetism in transition metal perovskites, and of spin-induced ferroelectricity as observed in the rare-earth based perovskites. These examples are chosen to best illustrate the fundamental role of non-collinear magnetism in the design of multiferroicity.

  18. Efficient Luminescence from Perovskite Quantum Dot Solids

    KAUST Repository

    Kim, Younghoon

    2015-11-18

    © 2015 American Chemical Society. Nanocrystals of CsPbX3 perovskites are promising materials for light-emitting optoelectronics because of their colloidal stability, optically tunable bandgap, bright photoluminescence, and excellent photoluminescence quantum yield. Despite their promise, nanocrystal-only films of CsPbX3 perovskites have not yet been fabricated; instead, highly insulating polymers have been relied upon to compensate for nanocrystals\\' unstable surfaces. We develop solution chemistry that enables single-step casting of perovskite nanocrystal films and overcomes problems in both perovskite quantum dot purification and film fabrication. Centrifugally cast films retain bright photoluminescence and achieve dense and homogeneous morphologies. The new materials offer a platform for optoelectronic applications of perovskite quantum dot solids.

  19. Perovskite Superlattices as Tunable Microwave Devices

    Science.gov (United States)

    Christen, H. M.; Harshavardhan, K. S.

    2003-01-01

    Experiments have shown that superlattices that comprise alternating epitaxial layers of dissimilar paraelectric perovskites can exhibit large changes in permittivity with the application of electric fields. The superlattices are potentially useful as electrically tunable dielectric components of such microwave devices as filters and phase shifters. The present superlattice approach differs fundamentally from the prior use of homogeneous, isotropic mixtures of base materials and dopants. A superlattice can comprise layers of two or more perovskites in any suitable sequence (e.g., ABAB..., ABCDABCD..., ABACABACA...). Even though a single layer of one of the perovskites by itself is not tunable, the compositions and sequence of the layers can be chosen so that (1) the superlattice exhibits low microwave loss and (2) the interfacial interaction between at least two of the perovskites in the superlattice renders either the entire superlattice or else at least one of the perovskites tunable.

  20. Perovskite Solar Cells: Progress and Advancements

    Directory of Open Access Journals (Sweden)

    Naveen Kumar Elumalai

    2016-10-01

    Full Text Available Organic–inorganic hybrid perovskite solar cells (PSCs have emerged as a new class of optoelectronic semiconductors that revolutionized the photovoltaic research in the recent years. The perovskite solar cells present numerous advantages include unique electronic structure, bandgap tunability, superior charge transport properties, facile processing, and low cost. Perovskite solar cells have demonstrated unprecedented progress in efficiency and its architecture evolved over the period of the last 5–6 years, achieving a high power conversion efficiency of about 22% in 2016, serving as a promising candidate with the potential to replace the existing commercial PV technologies. This review discusses the progress of perovskite solar cells focusing on aspects such as superior electronic properties and unique features of halide perovskite materials compared to that of conventional light absorbing semiconductors. The review also presents a brief overview of device architectures, fabrication methods, and interface engineering of perovskite solar cells. The last part of the review elaborates on the major challenges such as hysteresis and stability issues in perovskite solar cells that serve as a bottleneck for successful commercialization of this promising PV technology.

  1. Oxygen permeation modelling of perovskites

    NARCIS (Netherlands)

    van Hassel, Bart A.; van Hassel, B.A.; Kawada, Tatsuya; Sakai, Natsuko; Yokokawa, Harumi; Dokiya, Masayuki; Bouwmeester, Henricus J.M.

    1993-01-01

    A point defect model was used to describe the oxygen nonstoichiometry of the perovskites La0.75Sr0.25CrO3, La0.9Sr0.1FeO3, La0.9Sr0.1CoO3 and La0.8Sr0.2MnO3 as a function of the oxygen partial pressure. Form the oxygen vacancy concentration predicte by the point defect model, the ionic conductivity

  2. Phonon model of perovskite thermal capacity

    International Nuclear Information System (INIS)

    Kesler, Ya.A.; Poloznikova, M.Eh.; Petrov, K.I.

    1983-01-01

    A model for calculating the temperature curve of thermal capacity of perovskite family crystals on the basis of vibrational spectra is proposed. Different representatives of the perovskite family: cubic SrTiO 3 , tetragonal BaTiO 3 and orthorbombic CaTiO 3 and LaCrO 3 are considered. The total frequency set is used in thermal capacity calcUlations. Comparison of the thermal capacity values of compounds calculated on the basis of the proposed model with the experimental values shows their good agreement. The method is also recommended for other compounds with the perovskite-like structure

  3. Photovoltaic Effect of 2D Homologous Perovskites

    International Nuclear Information System (INIS)

    Jung, Mi-Hee

    2017-01-01

    Highlights: • The mixed perovskite was prepared by exposure of MAI gas on the BAPbI_4 film. • The increased dimensional perovskite shows a smaller band gap than 2D perovskite. • The mixed perovskite system shows the vertical crystal orientation. • The mixed perovskite cell exhibits the higher Jsc and FF than 2D perovskite cell. - Abstract: The controlled growth of mixed dimensional perovskite structures, (C_6H_5CH_2NH_2)(CH_3NH_3)_n_-_1Pb_nI_3_n_+_1, through the introduction of CH_3NH_3I molecule vapor into the two-dimensional perovskite C_6H_5CH_2NH_3PbI_4 structure and its application in photovoltaic devices is reported. The dimensionality of (C_6H_5CH_2NH_2)(CH_3NH_3)_n_-_1Pb_nI_3_n_+_1 is controlled using the exposure time to the CH_3NH_3I vapor on the C_6H_5CH_2NH_3PbI_4 perovskite film. As the stacking of the lead iodide lattice increases, the crystallographic planes of the inorganic perovskite compound exhibit vertical growth in order to facilitate efficient charge transport. Furthermore, the devices have a smaller band gap, which offers broader absorption and the potential to increase the photocurrent density in the solar cell. As a result, the photovoltaic device based on the (C_6H_5CH_2NH_2)(CH_3NH_3)_n_-_1Pb_nI_3_n_+_1 perovskite exhibits a power conversion efficiency of 5.43% with a short circuit current density of 14.49 mA cm"−"2, an open circuit voltage of 0.85 V, and a fill factor of 44.30 for the best power conversion efficiency under AM 1.5G solar irradiation (100 mW cm"−"2), which is significantly higher than the 0.34% of the pure two-dimensional BAPbI_4 perovskite-based solar cell.

  4. Calculated optical absorption of different perovskite phases

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2015-01-01

    We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden-Popper and Dion-Jacobson phases) with a bandgap in the visible part of the solar spectrum. The calculations show that for different classes...... of perovskites the solar light absorption efficiency varies greatly depending not only on bandgap size and character (direct/indirect) but also on the dipole matrix elements. The oxides exhibit generally a fairly weak absorption efficiency due to indirect bandgaps while the most efficient absorbers are found...... in the classes of oxynitride and organometal halide perovskites with strong direct transitions....

  5. Strongly correlated perovskite fuel cells

    Science.gov (United States)

    Zhou, You; Guan, Xiaofei; Zhou, Hua; Ramadoss, Koushik; Adam, Suhare; Liu, Huajun; Lee, Sungsik; Shi, Jian; Tsuchiya, Masaru; Fong, Dillon D.; Ramanathan, Shriram

    2016-06-01

    Fuel cells convert chemical energy directly into electrical energy with high efficiencies and environmental benefits, as compared with traditional heat engines. Yttria-stabilized zirconia is perhaps the material with the most potential as an electrolyte in solid oxide fuel cells (SOFCs), owing to its stability and near-unity ionic transference number. Although there exist materials with superior ionic conductivity, they are often limited by their ability to suppress electronic leakage when exposed to the reducing environment at the fuel interface. Such electronic leakage reduces fuel cell power output and the associated chemo-mechanical stresses can also lead to catastrophic fracture of electrolyte membranes. Here we depart from traditional electrolyte design that relies on cation substitution to sustain ionic conduction. Instead, we use a perovskite nickelate as an electrolyte with high initial ionic and electronic conductivity. Since many such oxides are also correlated electron systems, we can suppress the electronic conduction through a filling-controlled Mott transition induced by spontaneous hydrogen incorporation. Using such a nickelate as the electrolyte in free-standing membrane geometry, we demonstrate a low-temperature micro-fabricated SOFC with high performance. The ionic conductivity of the nickelate perovskite is comparable to the best-performing solid electrolytes in the same temperature range, with a very low activation energy. The results present a design strategy for high-performance materials exhibiting emergent properties arising from strong electron correlations.

  6. Neutral Color Semitransparent Microstructured Perovskite Solar Cells

    KAUST Repository

    Eperon, Giles E.; Burlakov, Victor M.; Goriely, Alain; Snaith, Henry J.

    2014-01-01

    Neutral-colored semitransparent solar cells are commercially desired to integrate solar cells into the windows and cladding of buildings and automotive applications. Here, we report the use of morphological control of perovskite thin films to form

  7. Ambipolar solution-processed hybrid perovskite phototransistors

    KAUST Repository

    Li, Feng; Ma, Chun; Wang, Hong; Hu, Weijin; Yu, Weili; Sheikh, Arif D.; Wu, Tao

    2015-01-01

    Organolead halide perovskites have attracted substantial attention because of their excellent physical properties, which enable them to serve as the active material in emerging hybrid solid-state solar cells. Here we investigate the phototransistors

  8. Perovskites As Electrocatalysts for Alkaline Water Electrolysis

    DEFF Research Database (Denmark)

    Nikiforov, Aleksey Valerievich; De La Osa Puebla, Ana Raquel; Jensen, Jens Oluf

    2014-01-01

    such as X-ray diffraction, electrical conductivity, scanning electron microscopy (SEM), energy dispersive microscopy (EDX) and rotating disk electrode. The perovskites tested in this work were both produced by a ball-milling technique and by an auto-combustion synthesis, which appeared to be a fast...... and robust method for synthesis of perovskites with various chemical compositions1. The electrochemical performance of the materials was tested through pellet pressing of the perovskite powders. This involved in some case a time consuming preparation process. Furthermore the technique should show...... the adequate reproducibility.2 In this work we show the development of the method, which was further used to compare the activity of various electrocatalysts (Figures 1,2). The electrocatalytic activity of all prepared perovskites was tested in 1M KOH at 80 °C, using an ink consisting of potassium exchanged...

  9. Making and Breaking of Lead Halide Perovskites

    KAUST Repository

    Manser, Joseph S.; Saidaminov, Makhsud I.; Christians, Jeffrey A.; Bakr, Osman; Kamat, Prashant V.

    2016-01-01

    To date, improvements in perovskite solar cell efficiency have resulted primarily from better control over thin film morphology, manipulation of the stoichiometry and chemistry of lead halide and alkylammonium halide precursors, and the choice

  10. Scalable fabrication of perovskite solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhen; Klein, Talysa R.; Kim, Dong Hoe; Yang, Mengjin; Berry, Joseph J.; van Hest, Maikel F. A. M.; Zhu, Kai

    2018-03-27

    Perovskite materials use earth-abundant elements, have low formation energies for deposition and are compatible with roll-to-roll and other high-volume manufacturing techniques. These features make perovskite solar cells (PSCs) suitable for terawatt-scale energy production with low production costs and low capital expenditure. Demonstrations of performance comparable to that of other thin-film photovoltaics (PVs) and improvements in laboratory-scale cell stability have recently made scale up of this PV technology an intense area of research focus. Here, we review recent progress and challenges in scaling up PSCs and related efforts to enable the terawatt-scale manufacturing and deployment of this PV technology. We discuss common device and module architectures, scalable deposition methods and progress in the scalable deposition of perovskite and charge-transport layers. We also provide an overview of device and module stability, module-level characterization techniques and techno-economic analyses of perovskite PV modules.

  11. First-principles investigation of the electronic states at perovskite and pyrite hetero-interfaces

    KAUST Repository

    Nazir, Safdar

    2012-09-01

    Oxide heterostructures are attracting huge interest in recent years due to the special functionalities of quasi two-dimensional quantum gases. In this thesis, the electronic states at the interface between perovskite oxides and pyrite compounds have been studied by first-principles calculations based on density functional theory. Optimization of the atomic positions are taken into account, which is considered very important at interfaces, as observed in the case of LaAlO3/SrTiO3. The creation of metallic states at the interfaces thus is explained in terms of charge transfer between the transition metal and oxygen atoms near the interface. It is observed that with typical thicknesses of at least 10-12 °A the gases still extend considerably in the third dimension, which essentially determines the magnitude of quantum mechanical effects. To overcome this problem, we propose incorporation of highly electronegative cations (such as Ag) in the oxides. A fundamental interest is also the thermodynamic stability of the interfaces due to the possibility of atomic intermixing in the interface region. Therefore, different cation intermixed configurations are taken into account for the interfaces aiming at the energetically stable state. The effect of O vacancies is also discussed for both polar and non-polar heterostructures. The interface metallicity is enhanced for the polar system with the creation of O vacancies, while the clean interface at the non-polar heterostructure exhibits an insulating state and becomes metallic in presence of O vacancy. The O vacancy formation energies are calculated and explained in terms of the increasing electronegativity and effective volume of A the side cation. Along with these, the electronic and magnetic properties of an interface between the ferromagnetic metal CoS2 and the non-magnetic semiconductor FeS2 is investigated. We find that this contact shows a metallic character. The CoS2 stays quasi half metallic at the interface, while the

  12. Perovskite Thin Films via Atomic Layer Deposition

    KAUST Repository

    Sutherland, Brandon R.; Hoogland, Sjoerd; Adachi, Michael M.; Kanjanaboos, Pongsakorn; Wong, Chris T. O.; McDowell, Jeffrey J.; Xu, Jixian; Voznyy, Oleksandr; Ning, Zhijun; Houtepen, Arjan J.; Sargent, Edward H.

    2014-01-01

    © 2014 Wiley-VCH Verlag GmbH & Co. KGaA. (Graph Presented) A new method to deposit perovskite thin films that benefit from the thickness control and conformality of atomic layer deposition (ALD) is detailed. A seed layer of ALD PbS is place-exchanged with PbI2 and subsequently CH3NH3PbI3 perovskite. These films show promising optical properties, with gain coefficients of 3200 ± 830 cm-1.

  13. Thermodynamic stability and kinetics of perovskite dissolution

    Energy Technology Data Exchange (ETDEWEB)

    Nesbitt, H W; Bancroft, G M; Fyfe, W S; Karkhanis, S N; Nishijima, A [Western Ontario Univ., London (Canada); Shin, S [National Chemical Lab. for Industry, Tsukuba (Japan)

    1981-01-29

    Perovskite, a SYNROC host mineral for nuclear wastes, is thermodynamically unstable in natural waters and in association with common minerals. Leach experiments demonstrate that CaTiO/sub 3/ (perovskite), SrTiO/sub 3/ and BaTiO/sub 3/ are as reactive as some silicate glasses below 100/sup 0/C, but leach much more slowly than glasses above 100/sup 0/C.

  14. Perovskite Thin Films via Atomic Layer Deposition

    KAUST Repository

    Sutherland, Brandon R.

    2014-10-30

    © 2014 Wiley-VCH Verlag GmbH & Co. KGaA. (Graph Presented) A new method to deposit perovskite thin films that benefit from the thickness control and conformality of atomic layer deposition (ALD) is detailed. A seed layer of ALD PbS is place-exchanged with PbI2 and subsequently CH3NH3PbI3 perovskite. These films show promising optical properties, with gain coefficients of 3200 ± 830 cm-1.

  15. Ambipolar solution-processed hybrid perovskite phototransistors

    KAUST Repository

    Li, Feng

    2015-09-08

    Organolead halide perovskites have attracted substantial attention because of their excellent physical properties, which enable them to serve as the active material in emerging hybrid solid-state solar cells. Here we investigate the phototransistors based on hybrid perovskite films and provide direct evidence for their superior carrier transport property with ambipolar characteristics. The field-effect mobilities for triiodide perovskites at room temperature are measured as 0.18 (0.17) cm2 V−1 s−1 for holes (electrons), which increase to 1.24 (1.01) cm2 V−1 s−1 for mixed-halide perovskites. The photoresponsivity of our hybrid perovskite devices reaches 320 A W−1, which is among the largest values reported for phototransistors. Importantly, the phototransistors exhibit an ultrafast photoresponse speed of less than 10 μs. The solution-based process and excellent device performance strongly underscore hybrid perovskites as promising material candidates for photoelectronic applications.

  16. Planar structured perovskite solar cells by hybrid physical chemical vapor deposition with optimized perovskite film thickness

    Science.gov (United States)

    Wei, Xiangyang; Peng, Yanke; Jing, Gaoshan; Cui, Tianhong

    2018-05-01

    The thickness of perovskite absorber layer is a critical parameter to determine a planar structured perovskite solar cell’s performance. By modifying the spin coating speed and PbI2/N,N-dimethylformamide (DMF) solution concentration, the thickness of perovskite absorber layer was optimized to obtain high-performance solar cells. Using a PbI2/DMF solution of 1.3 mol/L, maximum power conversion efficiency (PCE) of a perovskite solar cell is 15.5% with a perovskite film of 413 nm at 5000 rpm, and PCE of 14.3% was also obtained for a solar cell with a perovskite film of 182 nm thick. It is derived that higher concentration of PbI2/DMF will result in better perovskite solar cells. Additionally, these perovskite solar cells are highly uniform. In 14 sets of solar cells, standard deviations of 11 sets of solar cells were less than 0.50% and the smallest standard deviation was 0.25%, which demonstrates the reliability and effectiveness of hybrid physical chemical vapor deposition (HPCVD) method.

  17. Constructing Efficient and Stable Perovskite Solar Cells via Interconnecting Perovskite Grains.

    Science.gov (United States)

    Hou, Xian; Huang, Sumei; Ou-Yang, Wei; Pan, Likun; Sun, Zhuo; Chen, Xiaohong

    2017-10-11

    A high-quality perovskite film with interconnected perovskite grains was obtained by incorporating terephthalic acid (TPA) additive into the perovskite precursor solution. The presence of TPA changed the crystallization kinetics of the perovskite film and promoted lateral growth of grains in the vicinity of crystal boundaries. As a result, sheet-shaped perovskite was formed and covered onto the bottom grains, which made some adjacent grains partly merge together to form grains-interconnected perovskite film. Perovskite solar cells (PSCs) with TPA additive exhibited a power conversion efficiency (PCE) of 18.51% with less hysteresis, which is obviously higher than that of pristine cells (15.53%). PSCs without and with TPA additive retain 18 and 51% of the initial PCE value, respectively, aging for 35 days exposed to relative humidity 30% in air without encapsulation. Furthermore, MAPbI 3 film with TPA additive shows superior thermal stability to the pristine one under 100 °C baking. The results indicate that the presence of TPA in perovskite film can greatly improve the performance of PSCs as well as their moisture resistance and thermal stability.

  18. Oxygen perovskites with tetravalent neodymium

    Energy Technology Data Exchange (ETDEWEB)

    Brauer, G; Kristen, H [Freiburg Univ. (Germany, F.R.)

    1979-09-01

    Neodymium could be stabilized by incorporating it in host-lattices with the perovskite structure. BaCeO/sub 3/, BaPrO/sub 3/, BaThO/sub 3/, and BaZrO/sub 3/ have been used for host-lattices. The samples were prepared by heating the corresponding oxides on air and at 1250-1400 /sup 0/C. X-ray diffraction and chemical analysis showed that Nd(IV) has been stabilized in different rates by these four host-lattices. BaCeO/sub 3/ is able to incorporate Nd(IV) up to 30%. BaPrO/sub 3/ up to 18%, BaThO/sub 3/ up to 17% and BaZrO/sub 3/ up to 4%.

  19. Ordered meso- and macroporous perovskite oxide catalysts for emerging applications

    DEFF Research Database (Denmark)

    Arandiyan, Hamidreza; Wang, Yuan; Sun, Hongyu

    2018-01-01

    This feature article summarizes the recent progress in porous perovskite oxides as advanced catalysts for both energy conversion applications and various heterogeneous reactions. Recently, research has been focused on specifically designing porous perovskite materials so that large surface areas ...

  20. Highly Efficient Perovskite-Perovskite Tandem Solar Cells Reaching 80% of the Theoretical Limit in Photovoltage.

    Science.gov (United States)

    Rajagopal, Adharsh; Yang, Zhibin; Jo, Sae Byeok; Braly, Ian L; Liang, Po-Wei; Hillhouse, Hugh W; Jen, Alex K-Y

    2017-09-01

    Organic-inorganic hybrid perovskite multijunction solar cells have immense potential to realize power conversion efficiencies (PCEs) beyond the Shockley-Queisser limit of single-junction solar cells; however, they are limited by large nonideal photovoltage loss (V oc,loss ) in small- and large-bandgap subcells. Here, an integrated approach is utilized to improve the V oc of subcells with optimized bandgaps and fabricate perovskite-perovskite tandem solar cells with small V oc,loss . A fullerene variant, Indene-C 60 bis-adduct, is used to achieve optimized interfacial contact in a small-bandgap (≈1.2 eV) subcell, which facilitates higher quasi-Fermi level splitting, reduces nonradiative recombination, alleviates hysteresis instabilities, and improves V oc to 0.84 V. Compositional engineering of large-bandgap (≈1.8 eV) perovskite is employed to realize a subcell with a transparent top electrode and photostabilized V oc of 1.22 V. The resultant monolithic perovskite-perovskite tandem solar cell shows a high V oc of 1.98 V (approaching 80% of the theoretical limit) and a stabilized PCE of 18.5%. The significantly minimized nonideal V oc,loss is better than state-of-the-art silicon-perovskite tandem solar cells, which highlights the prospects of using perovskite-perovskite tandems for solar-energy generation. It also unlocks opportunities for solar water splitting using hybrid perovskites with solar-to-hydrogen efficiencies beyond 15%. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  1. Making and Breaking of Lead Halide Perovskites

    KAUST Repository

    Manser, Joseph S.

    2016-02-16

    A new front-runner has emerged in the field of next-generation photovoltaics. A unique class of materials, known as organic metal halide perovskites, bridges the gap between low-cost fabrication and exceptional device performance. These compounds can be processed at low temperature (typically in the range 80–150 °C) and readily self-assemble from the solution phase into high-quality semiconductor thin films. The low energetic barrier for crystal formation has mixed consequences. On one hand, it enables inexpensive processing and both optical and electronic tunability. The caveat, however, is that many as-formed lead halide perovskite thin films lack chemical and structural stability, undergoing rapid degradation in the presence of moisture or heat. To date, improvements in perovskite solar cell efficiency have resulted primarily from better control over thin film morphology, manipulation of the stoichiometry and chemistry of lead halide and alkylammonium halide precursors, and the choice of solvent treatment. Proper characterization and tuning of processing parameters can aid in rational optimization of perovskite devices. Likewise, gaining a comprehensive understanding of the degradation mechanism and identifying components of the perovskite structure that may be particularly susceptible to attack by moisture are vital to mitigate device degradation under operating conditions. This Account provides insight into the lifecycle of organic–inorganic lead halide perovskites, including (i) the nature of the precursor solution, (ii) formation of solid-state perovskite thin films and single crystals, and (iii) transformation of perovskites into hydrated phases upon exposure to moisture. In particular, spectroscopic and structural characterization techniques shed light on the thermally driven evolution of the perovskite structure. By tuning precursor stoichiometry and chemistry, and thus the lead halide charge-transfer complexes present in solution, crystallization

  2. Halide-Dependent Electronic Structure of Organolead Perovskite Materials

    KAUST Repository

    Buin, Andrei; Comin, Riccardo; Xu, Jixian; Ip, Alexander H.; Sargent, Edward H.

    2015-01-01

    -based perovskites, in line with recent experimental data. As a result, the optimal growth conditions are also different for the distinct halide perovskites: growth should be halide-rich for Br and Cl, and halide-poor for I-based perovskites. We discuss stability

  3. Magnetic transitions in double perovskite Sr2FeRe1-xSbxO6 (0≤x≤0.9)

    International Nuclear Information System (INIS)

    Jung, Alexandra; Ksenofontov, Vadim; Reiman, Sergey; Therese, Helen Annal; Felser, Claudia; Tremel, Wolfgang; Kolb, Ute

    2006-01-01

    The double perovskites Sr 2 FeMO 6 (M=Re,Mo) belong to the important class of half-metallic magnetic materials. In this study we explore the effect of replacing the electronic 5d buffer element Re with variable valency by the main group element Sb with fixed valency. X-ray diffraction reveals Sr 2 FeRe 1-x Sb x O 6 (0 2 FeReO 6 changes to antiferromagnetic upon Sb substitution as was determined by magnetic susceptibility measurements. Samples up to a doping level of 0.3 are ferrimagnetic, while Sb contents higher than 0.6 result in an overall antiferromagnetic behavior. 57 Fe and 121 Sb Moessbauer spectroscopy specifies the valence state of Sb to be +5 within the whole range of substitution whereas the Fe valence state changes from +2.7 for the parent compound to +2.9 for Sr 2 FeRe 0.1 Sb 0.9 O 6 . Accordingly, Fe adopts the role of an electronic buffer element from Re upon heavy Sb doping. Additionally, 57 Fe Moessbauer results show a coexistence of ferri- and antiferromagnetic clusters within the same perovskite-type crystal structure in the Sb substitution range 0.3 2 FeReO 6 and Sr 2 FeRe 0.9 Sb 0.1 O 6 are ''purely'' ferrimagnetic and Sr 2 FeRe 0.1 Sb 0.9 O 6 contains antiferromagnetically ordered Fe sites only. Consequently, a replacement of the Re atoms by a nonmagnetic main group element such as Sb blocks the superexchange pathways -Fe-O-Re(Sb)-O-Fe- along the crystallographic axis of the perovskite unit cell and destroys the itinerant magnetism of the parent compound

  4. Rational Strategies for Efficient Perovskite Solar Cells.

    Science.gov (United States)

    Seo, Jangwon; Noh, Jun Hong; Seok, Sang Il

    2016-03-15

    A long-standing dream in the large scale application of solar energy conversion is the fabrication of solar cells with high-efficiency and long-term stability at low cost. The realization of such practical goals depends on the architecture, process and key materials because solar cells are typically constructed from multilayer heterostructures of light harvesters, with electron and hole transporting layers as a major component. Recently, inorganic-organic hybrid lead halide perovskites have attracted significant attention as light absorbers for the fabrication of low-cost and high-efficiency solar cells via a solution process. This mainly stems from long-range ambipolar charge transport properties, low exciton binding energies, and suitable band gap tuning by managing the chemical composition. In our pioneering work, a new photovoltaic platform for efficient perovskite solar cells (PSCs) was proposed, which yielded a high power conversion efficiency (PCE) of 12%. The platform consisted of a pillared architecture of a three-dimensional nanocomposite of perovskites fully infiltrating mesoporous TiO2, resulting in the formation of continuous phases and perovskite domains overlaid with a polymeric hole conductor. Since then, the PCE of our PSCs has been rapidly increased from 3% to over 20% certified efficiency. The unprecedented increase in the PCE can be attributed to the effective integration of the advantageous attributes of the refined bicontinuous architecture, deposition process, and composition of perovskite materials. Specifically, the bicontinuous architectures used in the high efficiency comprise a layer of perovskite sandwiched between mesoporous metal-oxide layer, which is a very thinner than that of used in conventional dye-sensitized solar cells, and hole-conducting contact materials with a metal back contact. The mesoporous scaffold can affect the hysteresis under different scan direction in measurements of PSCs. The hysteresis also greatly depends on

  5. Molecular behavior of zero-dimensional perovskites

    KAUST Repository

    Yin, Jun

    2017-12-16

    Low-dimensional perovskites offer a rare opportunity to investigate lattice dynamics and charge carrier behavior in bulk quantum-confined solids, in addition to them being the leading materials in optoelectronic applications. In particular, zero-dimensional (0D) inorganic perovskites of the Cs4PbX6 (X = Cl, Br, or I) kind have crystal structures with isolated lead halide octahedra [PbX6]4− surrounded by Cs+ cations, allowing the 0D crystals to exhibit the intrinsic properties of an individual octahedron. Using both experimental and theoretical approaches, we studied the electronic and optical properties of the prototypical 0D perovskite Cs4PbBr6. Our results underline that this 0D perovskite behaves akin to a molecule, demonstrating low electrical conductivity and mobility as well as large polaron binding energy. Density functional theory calculations and transient absorption measurements of Cs4PbBr6 perovskite films reveal the polaron band absorption and strong polaron localization features of the material. A short polaron lifetime of ~2 ps is observed in femtosecond transient absorption experiments, which can be attributed to the fast lattice relaxation of the octahedra and the weak interactions among them.

  6. Hybrid Perovskites: Prospects for Concentrator Solar Cells.

    Science.gov (United States)

    Lin, Qianqian; Wang, Zhiping; Snaith, Henry J; Johnston, Michael B; Herz, Laura M

    2018-04-01

    Perovskite solar cells have shown a meteoric rise of power conversion efficiency and a steady pace of improvements in their stability of operation. Such rapid progress has triggered research into approaches that can boost efficiencies beyond the Shockley-Queisser limit stipulated for a single-junction cell under normal solar illumination conditions. The tandem solar cell architecture is one concept here that has recently been successfully implemented. However, the approach of solar concentration has not been sufficiently explored so far for perovskite photovoltaics, despite its frequent use in the area of inorganic semiconductor solar cells. Here, the prospects of hybrid perovskites are assessed for use in concentrator solar cells. Solar cell performance parameters are theoretically predicted as a function of solar concentration levels, based on representative assumptions of charge-carrier recombination and extraction rates in the device. It is demonstrated that perovskite solar cells can fundamentally exhibit appreciably higher energy-conversion efficiencies under solar concentration, where they are able to exceed the Shockley-Queisser limit and exhibit strongly elevated open-circuit voltages. It is therefore concluded that sufficient material and device stability under increased illumination levels will be the only significant challenge to perovskite concentrator solar cell applications.

  7. Quantum-dot-in-perovskite solids

    KAUST Repository

    Ning, Zhijun; Gong, Xiwen; Comin, Riccardo; Walters, Grant; Fan, Fengjia; Voznyy, Oleksandr; Yassitepe, Emre; Buin, Andrei; Hoogland, Sjoerd; Sargent, Edward H.

    2015-01-01

    © 2015 Macmillan Publishers Limited. All rights reserved. Heteroepitaxy - atomically aligned growth of a crystalline film atop a different crystalline substrate - is the basis of electrically driven lasers, multijunction solar cells, and blue-light-emitting diodes. Crystalline coherence is preserved even when atomic identity is modulated, a fact that is the critical enabler of quantum wells, wires, and dots. The interfacial quality achieved as a result of heteroepitaxial growth allows new combinations of materials with complementary properties, which enables the design and realization of functionalities that are not available in the single-phase constituents. Here we show that organohalide perovskites and preformed colloidal quantum dots, combined in the solution phase, produce epitaxially aligned 'dots-in-a-matrix' crystals. Using transmission electron microscopy and electron diffraction, we reveal heterocrystals as large as about 60 nanometres and containing at least 20 mutually aligned dots that inherit the crystalline orientation of the perovskite matrix. The heterocrystals exhibit remarkable optoelectronic properties that are traceable to their atom-scale crystalline coherence: photoelectrons and holes generated in the larger-bandgap perovskites are transferred with 80% efficiency to become excitons in the quantum dot nanocrystals, which exploit the excellent photocarrier diffusion of perovskites to produce bright-light emission from infrared-bandgap quantum-tuned materials. By combining the electrical transport properties of the perovskite matrix with the high radiative efficiency of the quantum dots, we engineer a new platform to advance solution-processed infrared optoelectronics.

  8. Quantum-dot-in-perovskite solids

    KAUST Repository

    Ning, Zhijun

    2015-07-15

    © 2015 Macmillan Publishers Limited. All rights reserved. Heteroepitaxy - atomically aligned growth of a crystalline film atop a different crystalline substrate - is the basis of electrically driven lasers, multijunction solar cells, and blue-light-emitting diodes. Crystalline coherence is preserved even when atomic identity is modulated, a fact that is the critical enabler of quantum wells, wires, and dots. The interfacial quality achieved as a result of heteroepitaxial growth allows new combinations of materials with complementary properties, which enables the design and realization of functionalities that are not available in the single-phase constituents. Here we show that organohalide perovskites and preformed colloidal quantum dots, combined in the solution phase, produce epitaxially aligned \\'dots-in-a-matrix\\' crystals. Using transmission electron microscopy and electron diffraction, we reveal heterocrystals as large as about 60 nanometres and containing at least 20 mutually aligned dots that inherit the crystalline orientation of the perovskite matrix. The heterocrystals exhibit remarkable optoelectronic properties that are traceable to their atom-scale crystalline coherence: photoelectrons and holes generated in the larger-bandgap perovskites are transferred with 80% efficiency to become excitons in the quantum dot nanocrystals, which exploit the excellent photocarrier diffusion of perovskites to produce bright-light emission from infrared-bandgap quantum-tuned materials. By combining the electrical transport properties of the perovskite matrix with the high radiative efficiency of the quantum dots, we engineer a new platform to advance solution-processed infrared optoelectronics.

  9. Electronic structure, magnetic, mechanical and thermo-physical behavior of double perovskite Ba2MgOsO6

    Science.gov (United States)

    Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree

    2018-02-01

    The electronic structure, the magnetic, elasto-mechanical and thermodynamic belongings of cubic double oxide perovskites Ba2MgOsO6 have been successfully investigated within the full potential linearized augmented plane wave method (FP-LAPW), based upon the density functional theory (DFT). The structural examination reveals ferromagnetic stability and the spin polarized electronic band structure and density of states display half-metallic nature of the compound. The calculated magnetic moment was found to have an integer value of 2μ_B. From the knowledge of obtained elastic constants mechanical properties like Young's modulus ( E), shear modulus ( G), Poisson ratio (ν) and the anisotropic factor have been predicted. The calculated B/ G and Cauchy pressure ( C_{12}-C_{44}) both portray the ductile nature of the compound. For a complete understanding of the thermo-physical behavior of vital parameters like heat capacity, thermal expansion, Grüneisen parameter and Debye temperature were predicted using quasi harmonic Debye approximation.

  10. Autothermal reforming catalyst having perovskite structure

    Science.gov (United States)

    Krumpel, Michael [Naperville, IL; Liu, Di-Jia [Naperville, IL

    2009-03-24

    The invention addressed two critical issues in fuel processing for fuel cell application, i.e. catalyst cost and operating stability. The existing state-of-the-art fuel reforming catalyst uses Rh and platinum supported over refractory oxide which add significant cost to the fuel cell system. Supported metals agglomerate under elevated temperature during reforming and decrease the catalyst activity. The catalyst is a perovskite oxide or a Ruddlesden-Popper type oxide containing rare-earth elements, catalytically active firs row transition metal elements, and stabilizing elements, such that the catalyst is a single phase in high temperature oxidizing conditions and maintains a primarily perovskite or Ruddlesden-Popper structure under high temperature reducing conditions. The catalyst can also contain alkaline earth dopants, which enhance the catalytic activity of the catalyst, but do not compromise the stability of the perovskite structure.

  11. Aqueous-Containing Precursor Solutions for Efficient Perovskite Solar Cells.

    Science.gov (United States)

    Liu, Dianyi; Traverse, Christopher J; Chen, Pei; Elinski, Mark; Yang, Chenchen; Wang, Lili; Young, Margaret; Lunt, Richard R

    2018-01-01

    Perovskite semiconductors have emerged as competitive candidates for photovoltaic applications due to their exceptional optoelectronic properties. However, the impact of moisture instability on perovskite films is still a key challenge for perovskite devices. While substantial effort is focused on preventing moisture interaction during the fabrication process, it is demonstrated that low moisture sensitivity, enhanced crystallization, and high performance can actually be achieved by exposure to high water content (up to 25 vol%) during fabrication with an aqueous-containing perovskite precursor. The perovskite solar cells fabricated by this aqueous method show good reproducibility of high efficiency with average power conversion efficiency (PCE) of 18.7% and champion PCE of 20.1% under solar simulation. This study shows that water-perovskite interactions do not necessarily negatively impact the perovskite film preparation process even at the highest efficiencies and that exposure to high contents of water can actually enable humidity tolerance during fabrication in air.

  12. Perovskite Solar Cells—Towards Commercialization

    International Nuclear Information System (INIS)

    Ono, Luis K.; Park, Nam-Gyu; Zhu, Kai; Huang, Wei; Qi, Yabing

    2017-01-01

    The Symposium ES1, Perovskite Solar Cells - Towards Commercialization, held at the 2017 Materials Research Society (MRS) Spring Meeting in Phoenix, Arizona (April 17-21, 2017) received ~200 abstracts. The 23 invited talks and 72 contributed oral presentations as well as 3 poster presentation sessions were organized into 13 principal themes according to the contents of the received abstracts. This Energy Focus article provides a concise summary of the opinions from the scientists and engineers who participated in this symposium regarding the recent progresses, challenges, and future directions for perovskite solar cells as well as other optoelectronic devices.

  13. Research Update: Luminescence in lead halide perovskites

    Directory of Open Access Journals (Sweden)

    Ajay Ram Srimath Kandada

    2016-09-01

    Full Text Available Efficiency and dynamics of radiative recombination of carriers are crucial figures of merit for optoelectronic materials. Following the recent success of lead halide perovskites in efficient photovoltaic and light emitting technologies, here we review some of the noted literature on the luminescence of this emerging class of materials. After outlining the theoretical formalism that is currently used to explain the carrier recombination dynamics, we review a few significant works which use photoluminescence as a tool to understand and optimize the operation of perovskite based optoelectronic devices.

  14. Partial oxidation of 2-propanol on perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Sumathi, R.; Viswanathan, B.; Varadarajan, T.K. [Indian Inst. of Tech., Madras (India). Dept. of Chemistry

    1998-12-31

    Partial oxidation of 2-propanol was carried out on AB{sub 1-x}B`{sub x}O{sub 3} (A=Ba, B=Pb, Ce, Ti; B`=Bi, Sb and Cu) type perovskite oxides. Acetone was the major product observed on all the catalysts. All the catalysts underwent partial reduction during the reaction depending on the composition of the reactant, nature of the B site cation and the extent of substitution at B site. The catalytic activity has been correlated with the reducibility of the perovskite oxides determined from Temperature Programmed Reduction (TPR) studies. (orig.)

  15. Large polarons in lead halide perovskites

    OpenAIRE

    Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan; Joshi, Prakriti P.; Mosconi, Edoardo; Jones, Skyler C.; De Angelis, Filippo; Zhu, X.-Y.

    2017-01-01

    Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3 ? framewor...

  16. Novel Solvent-free Perovskite Deposition in Fabrication of Normal and Inverted Architectures of Perovskite Solar Cells

    Science.gov (United States)

    Nejand, Bahram Abdollahi; Gharibzadeh, Saba; Ahmadi, Vahid; Shahverdi, H. Reza

    2016-01-01

    We introduced a new approach to deposit perovskite layer with no need for dissolving perovskite precursors. Deposition of Solution-free perovskite (SFP) layer is a key method for deposition of perovskite layer on the hole or electron transport layers that are strongly sensitive to perovskite precursors. Using deposition of SFP layer in the perovskite solar cells would extend possibility of using many electron and hole transport materials in both normal and invert architectures of perovskite solar cells. In the present work, we synthesized crystalline perovskite powder followed by successful deposition on TiO2 and cuprous iodide as the non-sensitve and sensitive charge transport layers to PbI2 and CH3NH3I solution in DMF. The post compressing step enhanced the efficiency of the devices by increasing the interface area between perovskite and charge transport layers. The 9.07% and 7.71% cell efficiencies of the device prepared by SFP layer was achieved in respective normal (using TiO2 as a deposition substrate) and inverted structure (using CuI as deposition substrate) of perovskite solar cell. This method can be efficient in large-scale and low cost fabrication of new generation perovskite solar cells. PMID:27640991

  17. Enhanced planar perovskite solar cell efficiency and stability using a perovskite/PCBM heterojunction formed in one step.

    Science.gov (United States)

    Zhou, Long; Chang, Jingjing; Liu, Ziye; Sun, Xu; Lin, Zhenhua; Chen, Dazheng; Zhang, Chunfu; Zhang, Jincheng; Hao, Yue

    2018-02-08

    Perovskite/PCBM heterojunctions are efficient for fabricating perovskite solar cells with high performance and long-term stability. In this study, an efficient perovskite/PCBM heterojunction was formed via conventional sequential deposition and one-step formation processes. Compared with conventional deposition, the one-step process was more facile, and produced a perovskite thin film of substantially improved quality due to fullerene passivation. Moreover, the resulting perovskite/PCBM heterojunction exhibited more efficient carrier transfer and extraction, and reduced carrier recombination. The perovskite solar cell device based on one-step perovskite/PCBM heterojunction formation exhibited a higher maximum PCE of 17.8% compared with that from the conventional method (13.7%). The device also showed exceptional stability, retaining 83% of initial PCE after 60 days of storage under ambient conditions.

  18. Amine treatment induced perovskite nanowire network in perovskite solar cells: efficient surface passivation and carrier transport

    Science.gov (United States)

    Xiao, Ke; Cui, Can; Wang, Peng; Lin, Ping; Qiang, Yaping; Xu, Lingbo; Xie, Jiangsheng; Yang, Zhengrui; Zhu, Xiaodong; Yu, Xuegong; Yang, Deren

    2018-02-01

    In the fabrication of high efficiency organic-inorganic metal halide perovskite solar cells (PSCs), an additional interface modifier is usually applied for enhancing the interface passivation and carrier transport. In this paper, we develop an innovative method with in-situ growth of one-dimensional perovskite nanowire (1D PNW) network triggered by Lewis amine over the perovskite films. To our knowledge, this is the first time to fabricate PSCs with shape-controlled perovskite surface morphology, which improved power conversion efficiency (PCE) from 14.32% to 16.66% with negligible hysteresis. The amine molecule can passivate the trap states on the polycrystalline perovskite surface to reduce trap-state density. Meanwhile, as a fast channel, the 1D PNWs would promote carrier transport from the bulk perovskite film to the electron transport layer. The PSCs with 1D PNW modification not only exhibit excellent photovoltaic performances, but also show good stability with only 4% PCE loss within 30 days in the ambient air without encapsulation. Our results strongly suggest that in-situ grown 1D PNW network provides a feasible and effective strategy for nanostructured optoelectronic devices such as PSCs to achieve superior performances.

  19. Light-Independent Ionic Transport in Inorganic Perovskite and Ultrastable Cs-Based Perovskite Solar Cells.

    Science.gov (United States)

    Zhou, Wenke; Zhao, Yicheng; Zhou, Xu; Fu, Rui; Li, Qi; Zhao, Yao; Liu, Kaihui; Yu, Dapeng; Zhao, Qing

    2017-09-07

    Due to light-induced effects in CH 3 NH 3 -based perovskites, such as ion migration, defects formation, and halide segregation, the degradation of CH 3 NH 3 -based perovskite solar cells under maximum power point is generally implicated. Here we demonstrated that the effect of light-enhanced ion migration in CH 3 NH 3 PbI 3 can be eliminated by inorganic Cs substitution, leading to an ultrastable perovskite solar cell. Quantitatively, the ion migration barrier for CH 3 NH 3 PbI 3 is 0.62 eV under dark conditions, larger than that of CsPbI 2 Br (0.45 eV); however, it reduces to 0.07 eV for CH 3 NH 3 PbI 3 under illumination, smaller than that for CsPbI 2 Br (0.43 eV). Meanwhile, photoinduced halide segregation is also suppressed in Cs-based perovskites. Cs-based perovskite solar cells retained >99% of the initial efficiency (10.3%) after 1500 h of maximum power point tracking under AM1.5G illumination, while CH 3 NH 3 PbI 3 solar cells degraded severely after 50 h of operation. Our work reveals an uncovered mechanism for stability improvement by inorganic cation substitution in perovskite-based optoelectronic devices.

  20. NMR and XAS Study of Fe-Mo Double Perovskites

    International Nuclear Information System (INIS)

    Zajac, D.A.; Kapusta, C.; Borowiec, M.; Sikora, M.; Marquina, C.; Blasco, J.; Ibarra, M.R.

    2005-01-01

    The results of NMR and XAS measurements of the A 2 FeMoO 6 double perovskites (DP) (A 2 =Sr 2 , SrBa, Ba 2 , Ca 2 ) at the Fe and Mo K edges are reported and the information on the individual site electronic and magnetic properties is analysed. The compounds studied belong to the family of materials exhibiting a high field '' colossal '' magnetoresistance as well as a low field '' giant '' magnetoresistance. Magnetoresistive properties of the compounds arise from their half-metallicity, i.e. only one spin direction being populated in the conduction band, which consists of overlapping spin down 3d Fe, 2p O and 4d Mo electron bands. Within the model, a spin-down electron undergoes a fast hopping through unoccupied oxygen 2p orbitals between Fe 3+ (3d 5 - spin up) and Mo 6+ (4d 0 ) ionic cores. This mechanism implicates an anti-parallel coupling of the Fe and Mo spins and leads to non-integer magnetic moments and a metallic character below TC. The interaction, in analogy with the '' double exchange '' (DE) in manganites, is called '' double exchange-like '' interaction. The superexchange interaction (SE) is also expected to be present, resulting also in an anti-parallel coupling of 3d Fe 3+ and 4d Mo 5+ spins through occupied oxygen 2p orbitals. The insulating character of SE is connected with an increase of the tilt angle of the Fe-O-Mo bond, which is related to a change of the structural tolerance factor f and results in structural distortions. The molybdenum NMR measurements revealed the existence of a non-integer magnetic moment at Mo and Fe, which can be attributed to the DE-like interaction. However, experiments using Moessbauer spectroscopy have shown the existence of two Fe ionisation states - with integer (SE) and non integer (DE) magnetic moments. The 95 Mo and 97 Mo NMR measurements on A 2 FeMoO 6 (A 2 =Sr 2 , SrBa, Ba 2 , Ca 2 ) presented in this work show different values of the Mo hyperfine field and the corresponding magnetic moment. This is attributed

  1. Improved perovskite phototransistor prepared using multi-step annealing method

    Science.gov (United States)

    Cao, Mingxuan; Zhang, Yating; Yu, Yu; Yao, Jianquan

    2018-02-01

    Organic-inorganic hybrid perovskites with good intrinsic physical properties have received substantial interest for solar cell and optoelectronic applications. However, perovskite film always suffers from a low carrier mobility due to its structural imperfection including sharp grain boundaries and pinholes, restricting their device performance and application potential. Here we demonstrate a straightforward strategy based on multi-step annealing process to improve the performance of perovskite photodetector. Annealing temperature and duration greatly affects the surface morphology and optoelectrical properties of perovskites which determines the device property of phototransistor. The perovskite films treated with multi-step annealing method tend to form highly uniform, well-crystallized and high surface coverage perovskite film, which exhibit stronger ultraviolet-visible absorption and photoluminescence spectrum compare to the perovskites prepared by conventional one-step annealing process. The field-effect mobilities of perovskite photodetector treated by one-step direct annealing method shows mobility as 0.121 (0.062) cm2V-1s-1 for holes (electrons), which increases to 1.01 (0.54) cm2V-1s-1 for that treated with muti-step slow annealing method. Moreover, the perovskite phototransistors exhibit a fast photoresponse speed of 78 μs. In general, this work focuses on the influence of annealing methods on perovskite phototransistor, instead of obtains best parameters of it. These findings prove that Multi-step annealing methods is feasible to prepared high performance based photodetector.

  2. Highly Efficient Spectrally Stable Red Perovskite Light-Emitting Diodes.

    Science.gov (United States)

    Tian, Yu; Zhou, Chenkun; Worku, Michael; Wang, Xi; Ling, Yichuan; Gao, Hanwei; Zhou, Yan; Miao, Yu; Guan, Jingjiao; Ma, Biwu

    2018-05-01

    Perovskite light-emitting diodes (LEDs) have recently attracted great research interest for their narrow emissions and solution processability. Remarkable progress has been achieved in green perovskite LEDs in recent years, but not blue or red ones. Here, highly efficient and spectrally stable red perovskite LEDs with quasi-2D perovskite/poly(ethylene oxide) (PEO) composite thin films as the light-emitting layer are reported. By controlling the molar ratios of organic salt (benzylammonium iodide) to inorganic salts (cesium iodide and lead iodide), luminescent quasi-2D perovskite thin films are obtained with tunable emission colors from red to deep red. The perovskite/polymer composite approach enables quasi-2D perovskite/PEO composite thin films to possess much higher photoluminescence quantum efficiencies and smoothness than their neat quasi-2D perovskite counterparts. Electrically driven LEDs with emissions peaked at 638, 664, 680, and 690 nm have been fabricated to exhibit high brightness and external quantum efficiencies (EQEs). For instance, the perovskite LED with an emission peaked at 680 nm exhibits a brightness of 1392 cd m -2 and an EQE of 6.23%. Moreover, exceptional electroluminescence spectral stability under continuous device operation has been achieved for these red perovskite LEDs. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Molecular behavior of zero-dimensional perovskites

    KAUST Repository

    Yin, Jun; Maity, Partha; de Bastiani, Michele; Dursun, Ibrahim; Bakr, Osman; Bredas, Jean-Luc; Mohammed, Omar F.

    2017-01-01

    -dimensional (0D) inorganic perovskites of the Cs4PbX6 (X = Cl, Br, or I) kind have crystal structures with isolated lead halide octahedra [PbX6]4− surrounded by Cs+ cations, allowing the 0D crystals to exhibit the intrinsic properties of an individual octahedron

  4. Elastic softness of hybrid lead halide perovskites

    KAUST Repository

    Ferreira, A. C.; Lé toublon, A.; Paofai, S.; Raymond, S.; Ecolivet, C.; Rufflé , B.; Cordier, S.; Katan, C.; Saidaminov, Makhsud I.; Zhumekenov, A. A.; Bakr, Osman; Even, J.; Bourges, Ph.

    2018-01-01

    scattering, low frequency acoustic phonons in four different hybrid perovskite single crystals: MAPbBr3, FAPbBr3, MAPbI3 and α-FAPbI3 (MA: methylammonium, FA: formamidinium). We report a complete set of elastic constants caracterized by a very soft shear

  5. Combustion synthesis and characterization of porous perovskite ...

    Indian Academy of Sciences (India)

    TECS

    But those perovskite-structural complex oxides produced via ... and cobalt nitrates in a desired molar ratio were dis- solved in a ... At pH 6-7 (ammonia adjustor), ... areas were measured by nitrogen adsorption-desorp- .... The obtained oxide.

  6. High performance magnetocaloric perovskites for magnetic refrigeration

    DEFF Research Database (Denmark)

    Bahl, Christian R. H.; Velazquez, David; Nielsen, Kaspar K.

    2012-01-01

    We have applied mixed valance manganite perovskites as magnetocaloric materials in a magnetic refrigeration device. Relying on exact control of the composition and a technique to process the materials into single adjoined pieces, we have observed temperature spans above 9 K with two materials...

  7. Tilts and Ionic Shifts in Rhombohedral Perovskites

    NARCIS (Netherlands)

    Noheda, Beatriz; Duan, Ning; Cereceda, Noé; Gonzalo, Julio A.

    1998-01-01

    We make a comparative analysis of rhombohedral perovskites (ABO3) with/without oxygen rotations and ionic shifts, within the framework of a generalised effective field approach. We analyse available data on LaAlO3 and LiTaO3 and new data on Zr-rich PZT, examples of three different ways of structural

  8. Hybrid solar cells : Perovskites under the Sun

    NARCIS (Netherlands)

    Loi, Maria Antonietta; Hummelen, Jan C.

    2013-01-01

    Mixed-halide organic–inorganic hybrid perovskites are reported to display electron–hole diffusion lengths over 1 μm. This observation provides important insight into the charge-carrier dynamics of this class of semiconductors and increases the expectations for highly efficient and cheap solar cells.

  9. Calculated optical absorption of different perovskite phases

    Energy Technology Data Exchange (ETDEWEB)

    Castelli, Ivano E. [Center for Atomic-scale Materials Design; Department of Physics; Technical University of Denmark; DK 2800, Kongens Lyngby; Denmark; Thygesen, Kristian S. [Center for Atomic-scale Materials Design; Department of Physics; Technical University of Denmark; DK 2800, Kongens Lyngby; Denmark; Jacobsen, Karsten W. [Center for Atomic-scale Materials Design; Department of Physics; Technical University of Denmark; DK 2800, Kongens Lyngby; Denmark

    2015-01-01

    We present calculations of the optical properties of a set of around 80 oxides, oxynitrides, and organometal halide cubic and layered perovskites (Ruddlesden–Popper and Dion–Jacobson phases) with a bandgap in the visible part of the solar spectrum.

  10. Small polarons in 2D perovskites

    KAUST Repository

    Cortecchia, Daniele

    2017-11-02

    We demonstrate that white light luminescence in two-dimensional (2D) perovskites stems from photoinduced formation of small polarons confined at specific sites of the inorganic framework in the form of self-trapped electrons and holes. We discuss their application in white light emitting devices and X-ray scintillators.

  11. Small polarons in 2D perovskites

    KAUST Repository

    Cortecchia, Daniele; Yin, Jun; Birowosuto, Muhammad D.; Lo, Shu-Zee A.; Gurzadyan, Gagik G.; Bruno, Annalisa; Bredas, Jean-Luc; Soci, Cesare

    2017-01-01

    We demonstrate that white light luminescence in two-dimensional (2D) perovskites stems from photoinduced formation of small polarons confined at specific sites of the inorganic framework in the form of self-trapped electrons and holes. We discuss their application in white light emitting devices and X-ray scintillators.

  12. Spontaneous emission enhancement of colloidal perovskite nanocrystals

    Science.gov (United States)

    Yang, Zhili; Waks, Edo

    Halide perovskite semiconductors have emerged as prominent photovoltaic materials since their high conversion efficiency and promising light emitting materials in optoelectronics. In particular, easy-to-fabricated colloidal perovskite nanocrystals based on CsPbX3 quantum dots has been intensively investigated recently. Their luminescent wavelength could be tuned precisely by their chemical composition and size of growth. This opens new applications including light-emitting diodes, optical amplifiers and lasing since their promising performance as emitters. However, this potentially high-efficient emitter and gain material has not been fully investigated and realized in integrated photonic structures. Here we demonstrate Purcell enhancement effect of CsPbBr3 perovskite nanocrystals by coupling to an optimized photonic crystal nanobeam cavity as a first crucial step towards realization of integrated on-chip coherent light source with low energy consumption. We show clearly highly-enhanced photoluminescent spectrum and an averaged Purcell enhancement factor of 2.9 is achieved when they are coupled to nanobeam photonic crystal cavities compared to the ones on unpatterned surface in our lifetime measurement. Our success in enhancement of emission from CsPbX3 perovskite nanocrystals paves the way towards the realization of efficient light sources for integrated optoelectronic devices with low energy consumption.

  13. Monocrystalline halide perovskite nanostructures for optoelectronic applications

    NARCIS (Netherlands)

    Khoram, P.

    2018-01-01

    Halide perovskites are a promising class of materials for incorporation in optoelectronics with higher efficiency and lower cost. The solution processability of these materials provides unique opportunities for simple nanostructure fabrication. In the first half of the thesis (chapter 2 and 3) we

  14. Conducting Layered Organic-inorganic Halides Containing -Oriented Perovskite Sheets.

    Science.gov (United States)

    Mitzi, D B; Wang, S; Feild, C A; Chess, C A; Guloy, A M

    1995-03-10

    Single crystals of the layered organic-inorganic perovskites, [NH(2)C(I=NH(2)](2)(CH(3)NH(3))m SnmI3m+2, were prepared by an aqueous solution growth technique. In contrast to the recently discovered family, (C(4)H(9)NH(3))(2)(CH(3)NH(3))n-1SnnI3n+1, which consists of (100)-terminated perovskite layers, structure determination reveals an unusual structural class with sets of m -oriented CH(3)NH(3)SnI(3) perovskite sheets separated by iodoformamidinium cations. Whereas the m = 2 compound is semiconducting with a band gap of 0.33 +/- 0.05 electron volt, increasing m leads to more metallic character. The ability to control perovskite sheet orientation through the choice of organic cation demonstrates the flexibility provided by organic-inorganic perovskites and adds an important handle for tailoring and understanding lower dimensional transport in layered perovskites.

  15. Morphology-Controlled Synthesis of Organometal Halide Perovskite Inverse Opals.

    Science.gov (United States)

    Chen, Kun; Tüysüz, Harun

    2015-11-09

    The booming development of organometal halide perovskites in recent years has prompted the exploration of morphology-control strategies to improve their performance in photovoltaic, photonic, and optoelectronic applications. However, the preparation of organometal halide perovskites with high hierarchical architecture is still highly challenging and a general morphology-control method for various organometal halide perovskites has not been achieved. A mild and scalable method to prepare organometal halide perovskites in inverse opal morphology is presented that uses a polystyrene-based artificial opal as hard template. Our method is flexible and compatible with different halides and organic ammonium compositions. Thus, the perovskite inverse opal maintains the advantage of straightforward structure and band gap engineering. Furthermore, optoelectronic investigations reveal that morphology exerted influence on the conducting nature of organometal halide perovskites. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Hybrid perovskites: Approaches towards light-emitting devices

    KAUST Repository

    Alias, Mohd Sharizal

    2016-10-06

    The high optical gain and absorption of organic-inorganic hybrid perovskites have attracted extensive research for photonic device applications. Using the bromide halide as an example, we present key approaches of our work towards realizing efficient perovskites based light-emitters. The approaches involved determination of optical constants for the hybrid perovskites thin films, fabrication of photonic nanostructures in the form of subwavelength grating reflector patterned directly on the hybrid perovskites as light manipulation layer, and enhancing the emission property of the hybrid perovskites by using microcavity structure. Our results provide a platform for realization of hybrid perovskites based light-emitting devices for solid-state lighting and display applications. © 2016 IEEE.

  17. Generalized trends in the formation energies of perovskite oxides

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Calle-Vallejo, Federico; Mogensen, Mogens Bjerg

    2013-01-01

    Generalized trends in the formation energies of several families of perovskite oxides (ABO3) and plausible explanations to their existence are provided in this study through a combination of DFT calculations, solid-state physics analyses and simple physical/chemical descriptors. The studied...... elements at the A site of perovskites comprise rare-earth, alkaline-earth and alkaline metals, whereas 3d and 5d metals were studied at the B site. We also include ReO3-type compounds, which have the same crystal structure of cubic ABO3 perovskites except without A-site elements. From the observations we...... extract the following four conclusions for the perovskites studied in the present paper: for a given cation at the B site, (I) perovskites with cations of identical oxidation state at the A site possess close formation energies; and (II) perovskites with cations of different oxidation states at the A site...

  18. Hybrid perovskites: Approaches towards light-emitting devices

    KAUST Repository

    Alias, Mohd Sharizal; Dursun, Ibrahim; Priante, Davide; Saidaminov, Makhsud I.; Ng, Tien Khee; Bakr, Osman; Ooi, Boon S.

    2016-01-01

    The high optical gain and absorption of organic-inorganic hybrid perovskites have attracted extensive research for photonic device applications. Using the bromide halide as an example, we present key approaches of our work towards realizing efficient perovskites based light-emitters. The approaches involved determination of optical constants for the hybrid perovskites thin films, fabrication of photonic nanostructures in the form of subwavelength grating reflector patterned directly on the hybrid perovskites as light manipulation layer, and enhancing the emission property of the hybrid perovskites by using microcavity structure. Our results provide a platform for realization of hybrid perovskites based light-emitting devices for solid-state lighting and display applications. © 2016 IEEE.

  19. Water-Induced Dimensionality Reduction in Metal-Halide Perovskites

    KAUST Repository

    Turedi, Bekir

    2018-03-30

    Metal-halide perovskite materials are highly attractive materials for optoelectronic applications. However, the instability of perovskite materials caused by moisture and heat-induced degradation impairs future prospects of using these materials. Here we employ water to directly transform films of the three-dimensional (3D) perovskite CsPbBr3 to stable two-dimensional (2D) perovskite-related CsPb2Br5. A sequential dissolution-recrystallization process governs this water induced transformation under PbBr2 rich condition. We find that these post-synthesized 2D perovskite-related material films exhibit excellent stability against humidity and high photoluminescence quantum yield. We believe that our results provide a new synthetic method to generate stable 2D perovskite-related materials that could be applicable for light emitting device applications.

  20. Neutral- and Multi-Colored Semitransparent Perovskite Solar Cells.

    Science.gov (United States)

    Lee, Kyu-Tae; Guo, L Jay; Park, Hui Joon

    2016-04-11

    In this review, we summarize recent works on perovskite solar cells with neutral- and multi-colored semitransparency for building-integrated photovoltaics and tandem solar cells. The perovskite solar cells exploiting microstructured arrays of perovskite "islands" and transparent electrodes-the latter of which include thin metallic films, metal nanowires, carbon nanotubes, graphenes, and transparent conductive oxides for achieving optical transparency-are investigated. Moreover, the perovskite solar cells with distinctive color generation, which are enabled by engineering the band gap of the perovskite light-harvesting semiconductors with chemical management and integrating with photonic nanostructures, including microcavity, are discussed. We conclude by providing future research directions toward further performance improvements of the semitransparent perovskite solar cells.

  1. Band gap engineering strategy via polarization rotation in perovskite ferroelectrics

    International Nuclear Information System (INIS)

    Wang, Fenggong; Grinberg, Ilya; Rappe, Andrew M.

    2014-01-01

    We propose a strategy to engineer the band gaps of perovskite oxide ferroelectrics, supported by first principles calculations. We find that the band gaps of perovskites can be substantially reduced by as much as 1.2 eV through local rhombohedral-to-tetragonal structural transition. Furthermore, the strong polarization of the rhombohedral perovskite is largely preserved by its tetragonal counterpart. The B-cation off-center displacements and the resulting enhancement of the antibonding character in the conduction band give rise to the wider band gaps of the rhombohedral perovskites. The correlation between the structure, polarization orientation, and electronic structure lays a good foundation for understanding the physics of more complex perovskite solid solutions and provides a route for the design of photovoltaic perovskite ferroelectrics

  2. Ceramic materials on perovskite-type structure for electronic applications

    International Nuclear Information System (INIS)

    Surowiak, Z.

    2003-01-01

    Ceramic materials exhibiting the perovskite-type structure constitute among others, resource base for many fields of widely understood electronics (i.e., piezoelectronics, accustoelectronics, optoelectronics, computer science, tele- and radioelectronics etc.). Most often they are used for fabrication of different type sensors (detectors), transducers, ferroelectric memories, limiters of the electronic current intensity, etc., and hence they are numbered among so-called intelligent materials. Prototype structure of this group of materials is the structure of the mineral called perovskite (CaTiO 3 ). By means of right choice of the chemical composition of ABO 3 and deforming the regular perovskite structure (m3m) more than 5000 different chemical compounds and solid solutions exhibiting the perovskite-type structure have been fabricated. The concept of perovskite functional ceramics among often things ferroelectric ceramics, pyroelectric ceramics, piezoelectric ceramics, electrostrictive ceramics, posistor ceramics, superconductive ceramics and ferromagnetic ceramics. New possibilities of application of the perovskite-type ceramics are opened by nanotechnology. (author)

  3. Perovskite type nanopowders and thin films obtained by chemical methods

    Directory of Open Access Journals (Sweden)

    Viktor Fruth

    2010-09-01

    Full Text Available The review presents the contribution of the authors, to the preparation of two types of perovskites, namely BiFeO3 and LaCoO3, by innovative methods. The studied perovskites were obtained as powders, films and sintered bodies. Their complex structural and morphological characterization is also presented. The obtained results have underlined the important influence of the method of preparation on the properties of the synthesized perovskites.

  4. High-pressure stability relations, crystal structures, and physical properties of perovskite and post-perovskite of NaNiF3

    International Nuclear Information System (INIS)

    Shirako, Y.; Shi, Y.G.; Aimi, A.; Mori, D.; Kojitani, H.; Yamaura, K.; Inaguma, Y.; Akaogi, M.

    2012-01-01

    NaNiF 3 perovskite was found to transform to post-perovskite at 16–18 GPa and 1273–1473 K. The equilibrium transition boundary is expressed as P (GPa)=−2.0+0.014×T (K). Structure refinements indicated that NaNiF 3 perovskite and post-perovskite have almost regular NiF 6 octahedra consistent with absence of the first-order Jahn–Teller active ions. Both NaNiF 3 perovskite and post-perovskite are insulators. The perovskite underwent a canted antiferromagnetic transition at 156 K, and the post-perovskite antiferromagnetic transition at 22 K. Magnetic exchange interaction of NaNiF 3 post-perovskite is smaller than that of perovskite, reflecting larger distortion of Ni–F–Ni network and lower dimension of octahedral arrangement in post-perovskite than those in perovskite. - Graphical abstract: Perovskite–post-perovskite transition in NaNiF 3 at high pressure Highlights: ► NaNiF 3 perovskite (Pv) transforms to post-perovskite (pPv) at 16 GPa and 1300 K. ► The equilibrium transition boundary is expressed as P (GPa)=−2.0+0.014 T (K). ► Antiferromagnetic transition occurs at 156 K in Pv and 22 K in pPv.

  5. Development of Perovskite-Type Materials for Thermoelectric Application

    Directory of Open Access Journals (Sweden)

    Tingjun Wu

    2018-06-01

    Full Text Available Oxide perovskite materials have a long history of being investigated for thermoelectric applications. Compared to the state-of-the-art tin and lead chalcogenides, these perovskite compounds have advantages of low toxicity, eco-friendliness, and high elemental abundance. However, because of low electrical conductivity and high thermal conductivity, the total thermoelectric performance of oxide perovskites is relatively poor. Variety of methods were used to enhance the TE properties of oxide perovskite materials, such as doping, inducing oxygen vacancy, embedding crystal imperfection, and so on. Recently, hybrid perovskite materials started to draw attention for thermoelectric application. Due to the low thermal conductivity and high Seebeck coefficient feature of hybrid perovskites materials, they can be promising thermoelectric materials and hold the potential for the application of wearable energy generators and cooling devices. This mini-review will build a bridge between oxide perovskites and burgeoning hybrid halide perovskites in the research of thermoelectric properties with an aim to further enhance the relevant performance of perovskite-type materials.

  6. Impact of Ultrathin C60 on Perovskite Photovoltaic Devices.

    Science.gov (United States)

    Liu, Dianyi; Wang, Qiong; Traverse, Christopher J; Yang, Chenchen; Young, Margaret; Kuttipillai, Padmanaban S; Lunt, Sophia Y; Hamann, Thomas W; Lunt, Richard R

    2018-01-23

    Halide perovskite solar cells have seen dramatic progress in performance over the past several years. Certified efficiencies of inverted structure (p-i-n) devices have now exceeded 20%. In these p-i-n devices, fullerene compounds are the most popular electron-transfer materials. However, the full function of fullerenes in perovskite solar cells is still under investigation, and the mechanism of photocurrent hysteresis suppression by fullerene remains unclear. In previous reports, thick fullerene layers (>20 nm) were necessary to fully cover the perovskite film surface to make good contact with perovskite film and avoid large leakage currents. In addition, the solution-processed fullerene layer has been broadly thought to infiltrate into the perovskite film to passivate traps on grain boundary surfaces, causing suppressed photocurrent hysteresis. In this work, we demonstrate an efficient perovskite photovoltaic device with only 1 nm C 60 deposited by vapor deposition as the electron-selective material. Utilizing a combination of fluorescence microscopy and impedance spectroscopy, we show that the ultrathin C 60 predominately acts to extract electrons from the perovskite film while concomitantly suppressing the photocurrent hysteresis by reducing space charge accumulation at the interface. This work ultimately helps to clarify the dominant role of fullerenes in perovskite solar cells while simplifying perovskite solar cell design to reduce manufacturing costs.

  7. Organohalide Perovskites for Solar Energy Conversion.

    Science.gov (United States)

    Lin, Qianqian; Armin, Ardalan; Burn, Paul L; Meredith, Paul

    2016-03-15

    Lead-based organohalide perovskites have recently emerged as arguably the most promising of all next generation thin film solar cell technologies. Power conversion efficiencies have reached 20% in less than 5 years, and their application to other optoelectronic device platforms such as photodetectors and light emitting diodes is being increasingly reported. Organohalide perovskites can be solution processed or evaporated at low temperatures to form simple thin film photojunctions, thus delivering the potential for the holy grail of high efficiency, low embedded energy, and low cost photovoltaics. The initial device-driven "perovskite fever" has more recently given way to efforts to better understand how these materials work in solar cells, and deeper elucidation of their structure-property relationships. In this Account, we focus on this element of organohalide perovskite chemistry and physics in particular examining critical electro-optical, morphological, and architectural phenomena. We first examine basic crystal and chemical structure, and how this impacts important solar-cell related properties such as the optical gap. We then turn to deeper electronic phenomena such as carrier mobilities, trap densities, and recombination dynamics, as well as examining ionic and dielectric properties and how these two types of physics impact each other. The issue of whether organohalide perovskites are predominantly nonexcitonic at room temperature is currently a matter of some debate, and we summarize the evidence for what appears to be the emerging field consensus: an exciton binding energy of order 10 meV. Having discussed the important basic chemistry and physics we turn to more device-related considerations including processing, morphology, architecture, thin film electro-optics and interfacial energetics. These phenomena directly impact solar cell performance parameters such as open circuit voltage, short circuit current density, internal and external quantum efficiency

  8. Post-perovskite transitions in CaB4+O3 at high pressure

    International Nuclear Information System (INIS)

    Akaogi, M; Shirako, Y; Kojitani, H; Takamori, S; Yamaura, K; Takayama-Muromachi, E

    2010-01-01

    High-pressure phase transitions in CaRhO 3 were examined using a multianvil apparatus up to 27 GPa and 1930 o C. CaRhO 3 perovskite transforms to post-perovskite via a monoclinic intermediate phase with increasing pressure. Volume changes for the transitions of perovskite - intermediate phase and of intermediate phase - post-perovskite are -1.1 and -0.7 %, respectively. CaRhO 3 post-perovskite is the fourth quenchable post-perovskite oxide found so far. By high-temperature calorimetric experiments, enthalpy of the perovskite - post-perovskite transition in CaRuO 3 was measured as 15.2±3.3 kJ/mol. Combining the datum with those of CaIrO 3 , it is shown that CaIrO 3 perovskite is energetically less stable than CaRuO 3 perovskite. This is consistent with the fact that orthorhombic distortion of CaIrO 3 perovskite is larger than CaRuO 3 , as indicated with the tilt-angle of octahedral framework of perovskite structure. The transition pressure from perovskite to post-perovskite in CaBO 3 (B = Ru, Rh, Ir) increases almost linearly with decreasing the tilt-angle, suggesting that the perovskite - post-perovskite transition may result from instability of the perovskite structure with pressure.

  9. What makes the difference in perovskite titanates?

    Science.gov (United States)

    Bussmann-Holder, Annette; Roleder, Krystian; Ko, Jae-Hyeon

    2018-06-01

    We have investigated in detail the lattice dynamics of five different perovskite titanates ATiO3 (A = Ca, Sr, Ba, Pb, Eu) where the A sites are occupied by +2 ions. In spite of the largely ionic character of these ions, the properties of these compounds differ substantially. They range from order/disorder like, to displacive ferroelectric, quantum paraelectric, and antiferromagnetic. All compounds crystallize in the cubic structure at high temperature and undergo structural phase transitions to tetragonal symmetry, partly followed by further transitions to lower symmetries. Since the TiO6 moiety is the essential electronic and structural unit, the question arises, what makes the significant difference between them. It is shown that the lattice dynamics of these compounds are very different, and that mode-mode coupling effects give rise to many distinct properties. In addition, the oxygen ion nonlinear polarizability plays a key role since it dominates the anharmonicity of these perovskites and determines the structural instability.

  10. Elastic softness of hybrid lead halide perovskites

    KAUST Repository

    Ferreira, A. C.

    2018-01-26

    Much recent attention has been devoted towards unravelling the microscopic optoelectronic properties of hybrid organic-inorganic perovskites (HOP). Here we investigate by coherent inelastic neutron scattering spectroscopy and Brillouin light scattering, low frequency acoustic phonons in four different hybrid perovskite single crystals: MAPbBr3, FAPbBr3, MAPbI3 and α-FAPbI3 (MA: methylammonium, FA: formamidinium). We report a complete set of elastic constants caracterized by a very soft shear modulus C44. Further, a tendency towards an incipient ferroelastic transition is observed in FAPbBr3. We observe a systematic lower sound group velocity in the technologically important iodide-based compounds compared to the bromide-based ones. The findings suggest that low thermal conductivity and hot phonon bottleneck phenomena are expected to be enhanced by low elastic stiffness, particularly in the case of the ultrasoft α-FAPbI3.

  11. Perovskite Materials: Solar Cell and Optoelectronic Applications

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Bin [ORNL; Geohegan, David B [ORNL; Xiao, Kai [ORNL

    2017-01-01

    Hybrid organometallic trihalide perovskites are promising candidates in the applications for next-generation, high-performance, low-cost optoelectronic devices, including photovoltaics, light emitting diodes, and photodetectors. Particularly, the solar cells based on this type of materials have reached 22% lab scale power conversion efficiency in only about seven years, comparable to the other thin film photovoltaic technologies. Hybrid perovskite materials not only exhibit superior optoelectronic properties, but also show many interesting physical properties such as ion migration and defect physics, which may allow the exploration of more device functionalities. In this article, the fundamental understanding of the interrelationships between crystal structure, electronic structure, and material properties is discussed. Various chemical synthesis and processing methods for superior device performance in solar cells and optoelectronic devices are reviewed.

  12. Quasiparticle Interference on Cubic Perovskite Oxide Surfaces.

    Science.gov (United States)

    Okada, Yoshinori; Shiau, Shiue-Yuan; Chang, Tay-Rong; Chang, Guoqing; Kobayashi, Masaki; Shimizu, Ryota; Jeng, Horng-Tay; Shiraki, Susumu; Kumigashira, Hiroshi; Bansil, Arun; Lin, Hsin; Hitosugi, Taro

    2017-08-25

    We report the observation of coherent surface states on cubic perovskite oxide SrVO_{3}(001) thin films through spectroscopic-imaging scanning tunneling microscopy. A direct link between the observed quasiparticle interference patterns and the formation of a d_{xy}-derived surface state is supported by first-principles calculations. We show that the apical oxygens on the topmost VO_{2} plane play a critical role in controlling the coherent surface state via modulating orbital state.

  13. Dynamics of photoinduced degradation of perovskite photovoltaics

    DEFF Research Database (Denmark)

    Khenkin, M. V.; Anoop, K. M.; Visoly-Fischer, I.

    2018-01-01

    The operational stability of perovskite solar cells (PSCs) remains a limiting factor in their commercial implementation. We studied the long-term outdoor stability of ITO/SnO2/Cs0.05((CH3NH3)0.15(CH(NH2)2)0.85)0.95PbI2.55Br0.45/spiro-OMeTAD/Au cells, as well as the dynamics of their degradation...

  14. Magnetotransport in doped manganate perovskites (invited) (abstract)

    International Nuclear Information System (INIS)

    Sun, J.Z.; Krusin-Elbaum, L.; Gupta, A.; Xiao, G.; Duncombe, P.R.; Gallagher, W.J.; Parkin, S.S.

    1997-01-01

    Recent progress in oxide perovskite thin-film technology has led to the discovery of a large negative magnetoresistance at room temperature in the doped manganate perovskite thin films. For applications such as magnetic-field sensing, the saturation magnetic field for large magnetoresistance has to be significantly lowered. The magnetic and transport properties of the doped manganates involve a curious magnetic-field scale, on the order of 1 endash 10 T. Upon the application of a field on this scale, the magnetoresistance saturates, and a significant broadening of the temperature-dependent magnetization is seen. An understanding of the materials physics that underlie such behavior can point to new ways of lowering the saturation field in this class of materials. We argue that this characteristic field is suggestive of an inhomogeneous magnetic state in the system. We will discuss the basic phenomena and physics of magnetotransport in this class of materials. We will also report the successful fabrication of a trilayer thin-film pillar structure made using the doped manganate perovskites in which a magnetoresistance change by about a factor of 2 was observed at temperatures below 100 K in a field less than 200 Oe, proving that large magnetoresistance in low field can be obtained in these materials. copyright 1997 American Institute of Physics

  15. Modified titanate perovskites in photocatalytic water splitting

    Energy Technology Data Exchange (ETDEWEB)

    Wlodarczak, M.; Ludwiczak, M.; Laniecki, M. [A. Mickiewicz Univ. (Poland)

    2010-07-01

    Received materials have structure of perovskite, what was shown by XRD diffraction patterns. Perovskite structure is present in all samples with strontium, barium and one sample with calcium. Moreover, received barium and strontium titanate are very similar to pattern materials. XRD results show, that temperature 500 C is too low to create perovskite structure in CaTiO{sub 3}. However, it is high enough in case of SrTiO{sub 3} and BaTiO{sub 3}. One regularity is obvious, surface area increases for samples calcined in lower temperature. There is a connection between surface area and dispersion of platinum. Both of them reach the greatest value to the calcium titanate. Catalytic activity was shown by all of received samples. Measurable values were received to samples calcined in 700 C. Calcium titanate had the best catalytic activity, both an amount of hydrogen and a ratio of hydrogen to platinum. There is one regularity to all samples, the ration of hydrogen to platinum increase when amount of platinum decrease. (orig.)

  16. PbBr3 Perovskite Crystals

    KAUST Repository

    Wei, Tzu-Chiao

    2018-01-31

    Researchers have recently revealed that hybrid lead halide perovskites exhibit ferroelectricity, which is often associated with other physical characteristics, such as a large nonlinear optical response. In this work, the nonlinear optical properties of single crystal inorganic–organic hybrid perovskite CH3NH3PbBr3 are studied. By exciting the material with a 1044 nm laser, strong two-photon absorption-induced photoluminescence in the green spectral region is observed. Using the transmission open-aperture Z-scan technique, the values of the two-photon absorption coefficient are observed to be 8.5 cm GW−1, which is much higher than that of standard two-photon absorbing materials that are industrially used in nonlinear optical applications, such as lithium niobate (LiNbO3), LiTaO3, KTiOPO4, and KH2PO4. Such a strong two-photon absorption effect in CH3NH3PbBr3 can be used to modulate the spectral and spatial profiles of laser pulses, as well as to reduce noise, and can be used to strongly control the intensity of incident light. In this study, the superior optical limiting, pulse reshaping, and stabilization properties of CH3NH3PbBr3 are demonstrated, opening new applications for perovskites in nonlinear optics.

  17. Light-trapping in perovskite solar cells

    Directory of Open Access Journals (Sweden)

    Qing Guo Du

    2016-06-01

    Full Text Available We numerically demonstrate enhanced light harvesting efficiency in both CH3NH3PbI3 and CH(NH22PbI3-based perovskite solar cells using inverted vertical-cone photonic-crystal nanostructures. For CH3NH3PbI3 perovskite solar cells, the maximum achievable photocurrent density (MAPD reaches 25.1 mA/cm2, corresponding to 92% of the total available photocurrent in the absorption range of 300 nm to 800 nm. Our cell shows 6% absorption enhancement compared to the Lambertian limit (23.7 mA/cm2 and has a projected power conversion efficiency of 12.9%. Excellent solar absorption is numerically demonstrated over a broad angular range from 0 to 60 degree for both S- and P- polarizations. For the corresponding CH(NH22PbI3 based perovskite solar cell, with absorption range of 300 nm to 850 nm, we find a MAPD of 29.1 mA/cm2, corresponding to 95.4% of the total available photocurrent. The projected power conversion efficiency of the CH(NH22PbI3 based photonic crystal solar cell is 23.4%, well above the current world record efficiency of 20.1%.

  18. Resistance switching memory in perovskite oxides

    International Nuclear Information System (INIS)

    Yan, Z.B.; Liu, J.-M.

    2015-01-01

    The resistance switching behavior has recently attracted great attentions for its application as resistive random access memories (RRAMs) due to a variety of advantages such as simple structure, high-density, high-speed and low-power. As a leading storage media, the transition metal perovskite oxide owns the strong correlation of electrons and the stable crystal structure, which brings out multifunctionality such as ferroelectric, multiferroic, superconductor, and colossal magnetoresistance/electroresistance effect, etc. The existence of rich electronic phases, metal–insulator transition and the nonstoichiometric oxygen in perovskite oxide provides good platforms to insight into the resistive switching mechanisms. In this review, we first introduce the general characteristics of the resistance switching effects, the operation methods and the storage media. Then, the experimental evidences of conductive filaments, the transport and switching mechanisms, and the memory performances and enhancing methods of perovskite oxide based filamentary RRAM cells have been summarized and discussed. Subsequently, the switching mechanisms and the performances of the uniform RRAM cells associating with the carrier trapping/detrapping and the ferroelectric polarization switching have been discussed. Finally, the advices and outlook for further investigating the resistance switching and enhancing the memory performances are given

  19. Magnetic field effects in hybrid perovskite devices

    Science.gov (United States)

    Zhang, C.; Sun, D.; Sheng, C.-X.; Zhai, Y. X.; Mielczarek, K.; Zakhidov, A.; Vardeny, Z. V.

    2015-05-01

    Magnetic field effects have been a successful tool for studying carrier dynamics in organic semiconductors as the weak spin-orbit coupling in these materials gives rise to long spin relaxation times. As the spin-orbit coupling is strong in organic-inorganic hybrid perovskites, which are promising materials for photovoltaic and light-emitting applications, magnetic field effects are expected to be negligible in these optoelectronic devices. We measured significant magneto-photocurrent, magneto-electroluminescence and magneto-photoluminescence responses in hybrid perovskite devices and thin films, where the amplitude and shape are correlated to each other through the electron-hole lifetime, which depends on the perovskite film morphology. We attribute these responses to magnetic-field-induced spin-mixing of the photogenerated electron-hole pairs with different g-factors--the Δg model. We validate this model by measuring large Δg (~ 0.65) using field-induced circularly polarized photoluminescence, and electron-hole pair lifetime using picosecond pump-probe spectroscopy.

  20. Surface Restructuring of Hybrid Perovskite Crystals

    KAUST Repository

    Banavoth, Murali

    2016-11-07

    Hybrid perovskite crystals have emerged as an important class of semiconductors because of their remarkable performance in optoelectronics devices. The interface structure and chemistry of these crystals are key determinants of the device\\'s performance. Unfortunately, little is known about the intrinsic properties of the surfaces of perovskite materials because extrinsic effects, such as complex microstructures, processing conditions, and hydration under ambient conditions, are thought to cause resistive losses and high leakage current in solar cells. We reveal the intrinsic structural and optoelectronic properties of both pristinely cleaved and aged surfaces of single crystals. We identify surface restructuring on the aged surfaces (visualized on the atomic-scale by scanning tunneling microscopy) that lead to compositional and optical bandgap changes as well as degradation of carrier dynamics, photocurrent, and solar cell device performance. The insights reported herein clarify the key variables involved in the performance of perovskite-based solar cells and fabrication of high-quality surface single crystals, thus paving the way toward their future exploitation in highly efficient solar cells.

  1. Light-trapping in perovskite solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Du, Qing Guo, E-mail: duqi0001@e.ntu.edu.sg [Department of Physics, University of Toronto, 60 ST. George St., Toronto, Ontario, M5S 1A7 (Canada); Institute of High Performance Computing, A* STAR, Singapore, 138632 (Singapore); Shen, Guansheng [Department of Physics, University of Toronto, 60 ST. George St., Toronto, Ontario, M5S 1A7 (Canada); School of Information and Communication Engineering, Beijing University of Posts and Telecommunications, Beijing 100876 (China); John, Sajeev [Department of Physics, University of Toronto, 60 ST. George St., Toronto, Ontario, M5S 1A7 (Canada); Department of Physics, Soochow University, Suzhou (China)

    2016-06-15

    We numerically demonstrate enhanced light harvesting efficiency in both CH{sub 3}NH{sub 3}PbI{sub 3} and CH(NH{sub 2}){sub 2}PbI{sub 3}-based perovskite solar cells using inverted vertical-cone photonic-crystal nanostructures. For CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cells, the maximum achievable photocurrent density (MAPD) reaches 25.1 mA/cm{sup 2}, corresponding to 92% of the total available photocurrent in the absorption range of 300 nm to 800 nm. Our cell shows 6% absorption enhancement compared to the Lambertian limit (23.7 mA/cm{sup 2}) and has a projected power conversion efficiency of 12.9%. Excellent solar absorption is numerically demonstrated over a broad angular range from 0 to 60 degree for both S- and P- polarizations. For the corresponding CH(NH{sub 2}){sub 2}PbI{sub 3} based perovskite solar cell, with absorption range of 300 nm to 850 nm, we find a MAPD of 29.1 mA/cm{sup 2}, corresponding to 95.4% of the total available photocurrent. The projected power conversion efficiency of the CH(NH{sub 2}){sub 2}PbI{sub 3} based photonic crystal solar cell is 23.4%, well above the current world record efficiency of 20.1%.

  2. Large polarons in lead halide perovskites

    Science.gov (United States)

    Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan; Joshi, Prakriti P.; Mosconi, Edoardo; Jones, Skyler C.; De Angelis, Filippo; Zhu, X.-Y.

    2017-01-01

    Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and CsPbBr3. We found that large polaron forms predominantly from the deformation of the PbBr3− frameworks, irrespective of the cation type. The difference lies in the polaron formation time, which, in CH3NH3PbBr3 (0.3 ps), is less than half of that in CsPbBr3 (0.7 ps). First-principles calculations confirm large polaron formation, identify the Pb-Br-Pb deformation modes as responsible, and explain quantitatively the rate difference between CH3NH3PbBr3 and CsPbBr3. The findings reveal the general advantage of the soft [PbX3]− sublattice in charge carrier protection and suggest that there is likely no mechanistic limitations in using all-inorganic or mixed-cation lead halide perovskites to overcome instability problems and to tune the balance between charge carrier protection and mobility. PMID:28819647

  3. Lattice effects on ferromagnetism in perovskite ruthenates

    Science.gov (United States)

    Cheng, J.-G.; Zhou, J.-S.; Goodenough, John B.

    2013-01-01

    Ferromagnetism and its evolution in the orthorhombic perovskite system Sr1–xCaxRuO3 have been widely believed to correlate with structural distortion. The recent development of high-pressure synthesis of the Ba-substituted Sr1–yBayRuO3 makes it possible to study ferromagnetism over a broader phase diagram, which includes the orthorhombic Imma and the cubic phases. However, the chemical substitutions introduce the A-site disorder effect on Tc, which complicates determination of the relationship between ferromagnetism and structural distortion. By clarifying the site disorder effect on Tc in several unique series of ruthenates in which the average bond length 〈A–O〉 remains the same but the bond-length variance varies, we are able to demonstrate a parabolic curve of Tc versus mean bond length 〈A–O〉. A much higher Tc ∼ 177 K than that found in orthorhombic SrRuO3 can be obtained from the curve at a bond length 〈A–O〉, which makes the geometric factor t = 〈A–O〉/(√2〈Ru–O〉) ∼ 1. This result reveals not only that the ferromagnetism in the ruthenates is extremely sensitive to the lattice strain, but also that it has an important implication for exploring the structure–property relationship in a broad range of oxides with perovskite or a perovskite-related structure. PMID:23904477

  4. Water-Induced Dimensionality Reduction in Metal-Halide Perovskites

    KAUST Repository

    Turedi, Bekir; Lee, Kwangjae; Dursun, Ibrahim; Alamer, Badriah Jaber; Wu, Zhennan; Alarousu, Erkki; Mohammed, Omar F.; Cho, Namchul; Bakr, Osman

    2018-01-01

    . Here we employ water to directly transform films of the three-dimensional (3D) perovskite CsPbBr3 to stable two-dimensional (2D) perovskite-related CsPb2Br5. A sequential dissolution-recrystallization process governs this water induced transformation

  5. Progress, challenges and perspectives in flexible perovskite solar cells

    NARCIS (Netherlands)

    Di Giacomo, F.; Fakharuddin, A.; Jose, R.; Brown, T.M.

    2016-01-01

    Perovskite solar cells have attracted enormous interest since their discovery only a few years ago because they are able to combine the benefits of high efficiency and remarkable ease of processing over large areas. Whereas most of research has been carried out on glass, perovskite deposition and

  6. On the luminescence of perovskite type rare earth gallates

    International Nuclear Information System (INIS)

    Jianmei, Y.; Qingyuan, W.; Shuzhen, L.; Lianren, S.; Mingyu, C.

    1985-01-01

    It has been reported that perovskite type lanthanum gallates may be a good host material for laser and luminescence, but in the rare earth gallates studied, the numbers of perovskite type are less than that of the garnet type and there is less report on their spectroscopic properties in the literature. In this paper synthesis and spectroscopic properties of these compounds are studied

  7. Bandgap calculations and trends of organometal halide perovskites

    DEFF Research Database (Denmark)

    Castelli, Ivano Eligio; García Lastra, Juan Maria; Thygesen, Kristian Sommer

    2014-01-01

    Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX3), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed...

  8. Temperature Dependent Charge Carrier Dynamics in Formamidinium Lead Iodide Perovskite

    NARCIS (Netherlands)

    Gelvez Rueda, M.C.; Renaud, N.; Grozema, F.C.

    2017-01-01

    The fundamental opto-electronic properties of organic-inorganic hybrid perovskites are strongly affected by their structural parameters. These parameters are particularly critical in formamidinium lead iodide (FAPbI3), in which its large structural disorder leads to a non-perovskite

  9. NREL Research Pushes Perovskites Closer to Market | News | NREL

    Science.gov (United States)

    even get close-to the above-20% efficiencies dominated by silicon solar panels. NREL researcher Kai Zhu ; Perovskites have a couple of major benefits over silicon solar panels. The silicon technology requires a high as excellent semiconductors. This means perovskite panels are more flexible than rigid silicon panels

  10. Impact of Interfacial Layers in Perovskite Solar Cells.

    Science.gov (United States)

    Cho, An-Na; Park, Nam-Gyu

    2017-10-09

    Perovskite solar cells (PCSs) are composed of organic-inorganic lead halide perovskite as the light harvester. Since the first report on a long-term-durable, 9.7 % efficient, solid-state perovskite solar cell, organic-inorganic halide perovskites have received considerable attention because of their excellent optoelectronic properties. As a result, a power conversion efficiency (PCE) exceeding 22 % was certified. Controlling the grain size, grain boundary, morphology, and defects of the perovskite layer is important for achieving high efficiency. In addition, interfacial engineering is equally or more important to further improve the PCE through better charge collection and a reduction in charge recombination. In this Review, the type of interfacial layers and their impact on photovoltaic performance are investigated for both the normal and the inverted cell architectures. Four different interfaces of fluorine-doped tin oxide (FTO)/electron-transport layer (ETL), ETL/perovskite, perovskite/hole-transport layer (HTL), and HTL/metal are classified, and their roles are investigated. The effects of interfacial engineering with organic or inorganic materials on photovoltaic performance are described in detail. Grain-boundary engineering is also included because it is related to interfacial engineering and the grain boundary in the perovskite layer plays an important role in charge conduction, recombination, and chargecarrier life time. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. NaIrO3-A pentavalent post-perovskite

    International Nuclear Information System (INIS)

    Bremholm, M.; Dutton, S.E.; Stephens, P.W.; Cava, R.J.

    2011-01-01

    Sodium iridium (V) oxide, NaIrO 3, was synthesized by a high pressure solid state method and recovered to ambient conditions. It is found to be isostructural with CaIrO 3 , the much-studied structural analog of the high-pressure post-perovskite phase of MgSiO 3 . Among the oxide post-perovskites, NaIrO 3 is the first example with a pentavalent cation. The structure consists of layers of corner- and edge-sharing IrO 6 octahedra separated by layers of NaO 8 bicapped trigonal prisms. NaIrO 3 shows no magnetic ordering and resistivity measurements show non-metallic behavior. The crystal structure, electrical and magnetic properties are discussed and compared to known post-perovskites and pentavalent perovskite metal oxides. -- Graphical abstract: Sodium iridium(V) oxide, NaIrO 3 , synthesized by a high pressure solid state method and recovered to ambient conditions is found to crystallize as the post-perovskite structure and is the first example of a pentavalent ABO 3 post-perovskite. Research highlights: → NaIrO 3 post-perovskite stabilized by pressure. → First example of a pentavalent oxide post-perovskite. → Non-metallic and non-magnetic behavior of NaIrO 3 .

  12. Dissolution-recrystallization method for high efficiency perovskite solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Han, Fei; Luo, Junsheng; Wan, Zhongquan; Liu, Xingzhao; Jia, Chunyang, E-mail: cyjia@uestc.edu.cn

    2017-06-30

    Highlights: • Dissolution-recrystallization method can improve perovskite crystallization. • Dissolution-recrystallization method can improve TiO{sub 2}/perovskite interface. • The optimal perovskite solar cell obtains the champion PCE of 16.76%. • The optimal devices are of high reproducibility. - Abstract: In this work, a dissolution-recrystallization method (DRM) with chlorobenzene and dimethylsulfoxide treating the perovskite films during the spin-coating process is reported. This is the first time that DRM is used to control perovskite crystallization and improve the device performance. Furthermore, the DRM is good for reducing defects and grain boundaries, improving perovskite crystallization and even improving TiO{sub 2}/perovskite interface. By optimizing, the DRM2-treated perovskite solar cell (PSC) obtains the best photoelectric conversion efficiency (PCE) of 16.76% under AM 1.5 G illumination (100 mW cm{sup −2}) with enhanced J{sub sc} and V{sub oc} compared to CB-treated PSC.

  13. Miscellaneous Lasing Actions in Organo-Lead Halide Perovskite Films.

    Science.gov (United States)

    Duan, Zonghui; Wang, Shuai; Yi, Ningbo; Gu, Zhiyuan; Gao, Yisheng; Song, Qinghai; Xiao, Shumin

    2017-06-21

    Lasing actions in organo-lead halide perovskite films have been heavily studied in the past few years. However, due to the disordered nature of synthesized perovskite films, the lasing actions are usually understood as random lasers that are formed by multiple scattering. Herein, we demonstrate the miscellaneous lasing actions in organo-lead halide perovskite films. In addition to the random lasers, we show that a single or a few perovskite microparticles can generate laser emissions with their internal resonances instead of multiple scattering among them. We experimentally observed and numerically confirmed whispering gallery (WG)-like microlasers in polygon shaped and other deformed microparticles. Meanwhile, owing to the nature of total internal reflection and the novel shape of the nanoparticle, the size of the perovskite WG laser can be significantly decreased to a few hundred nanometers. Thus, wavelength-scale lead halide perovskite lasers were realized for the first time. All of these laser behaviors are complementary to typical random lasers in perovskite film and will help the understanding of lasing actions in complex lead halide perovskite systems.

  14. Determining the energetics of vicinal perovskite oxide surfaces

    NARCIS (Netherlands)

    Wessels, W.A.; Bollmann, Tjeerd Rogier Johannes; Koster, Gertjan; Zandvliet, Henricus J.W.; Rijnders, Augustinus J.H.M.

    2017-01-01

    The energetics of vicinal SrTiO3(001) and DyScO3(110), prototypical perovskite vicinal surfaces, has been studied using topographic atomic force microscopy imaging. The kink formation and strain relaxation energies are extracted from a statistical analysis of the step meandering. Both perovskite

  15. DFT investigation on electronic, magnetic, mechanical and thermodynamic properties under pressure of some EuMO3 (M  =  Ga, In) perovskites

    Science.gov (United States)

    Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Parey, Vanshree; Pagare, Gitanjali

    2017-10-01

    The structural, electronic, magnetic and elastic properties of cubic EuMO3 (M  =  Ga, In) perovskites has been successfully predicted within well accepted density functional theory using full potential linearized augmented plane wave (FP-LAPW). The structural study reveals ferromagnetic stability for both the compounds. The Hubbard correlation (GGA+U) calculated spin polarized electronic band and density of states presents half-metallic nature for both the compounds. The magnetic moments calculated with different approximations were found to be approximately 6 µ B for EuGaO3 and approximately 7 µ B for EuInO3. The three independent elastic constants (C 11, C 12, C 44) have been used for the prediction of mechanical properties like Young modulus (Y), Shear modulus (G), Poisson ratio (ν), Anisotropic factor (A) under pressure. The B/G ratio presents the ductile nature for both compounds. The thermodynamic parameters like specific heat capacity, thermal expansion, Grüneisen parameter and Debye temperature etc have also been analyzed in the temperature range 0-900 K and pressure range from 0 to 30 GPa.

  16. The structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni)

    Science.gov (United States)

    Erkisi, A.; Surucu, G.; Deligoz, E.

    2018-03-01

    In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM1/2Nb1/2O3 (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew-Burke-Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo1/2Nb1/2O3 and PbNi1/2Nb1/2O3 systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe1/2Nb1/2O3 resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between d-states of transition metal atoms and p-states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

  17. Structures and Phase Transitions in Ordered Double Perovskites

    International Nuclear Information System (INIS)

    Kennedy, Brendan; Zhou, Qingdi; Cheah, Melina

    2005-01-01

    Full text: The basic perovskite structure is ubiquitous in the study of metal oxides, yet very few oxides actually adopt the archetypal cubic structure. The perovskite structure is based on corner sharing octahedra and in most cases cooperative rotations of successive octahedra lower the symmetry of the perovskite structure. Solid State Chemists have been fascinated by these distortions for many years, not only for their intrinsic interest but also to understand how these distortions control the electronic and magnetic properties of perovskite oxides. In this presentation we will describe the use of high-resolution powder diffraction methods to unravel the temperature and composition dependence of the structures in two series of double perovskites, Sr 1-x A x NiWO 6 (A = Ba, Ca) where there is essentially complete ordering of Ni and W cations and in Sr 1-x Ca x CrNbO 6 where there is extensive disorder of the Cr and Nb cations. (authors)

  18. Highly efficient light management for perovskite solar cells.

    Science.gov (United States)

    Wang, Dong-Lin; Cui, Hui-Juan; Hou, Guo-Jiao; Zhu, Zhen-Gang; Yan, Qing-Bo; Su, Gang

    2016-01-06

    Organic-inorganic halide perovskite solar cells have enormous potential to impact the existing photovoltaic industry. As realizing a higher conversion efficiency of the solar cell is still the most crucial task, a great number of schemes were proposed to minimize the carrier loss by optimizing the electrical properties of the perovskite solar cells. Here, we focus on another significant aspect that is to minimize the light loss by optimizing the light management to gain a high efficiency for perovskite solar cells. In our scheme, the slotted and inverted prism structured SiO2 layers are adopted to trap more light into the solar cells, and a better transparent conducting oxide layer is employed to reduce the parasitic absorption. For such an implementation, the efficiency and the serviceable angle of the perovskite solar cell can be promoted impressively. This proposal would shed new light on developing the high-performance perovskite solar cells.

  19. Self-Assembled PbSe Nanowire:Perovskite Hybrids

    KAUST Repository

    Yang, Zhenyu

    2015-12-02

    © 2015 American Chemical Society. Inorganic semiconductor nanowires are of interest in nano- and microscale photonic and electronic applications. Here we report the formation of PbSe nanowires based on directional quantum dot alignment and fusion regulated by hybrid organic-inorganic perovskite surface ligands. All material synthesis is carried out at mild temperatures. Passivation of PbSe quantum dots was achieved via a new perovskite ligand exchange. Subsequent in situ ammonium/amine substitution by butylamine enables quantum dots to be capped by butylammonium lead iodide, and this further drives the formation of a PbSe nanowire superlattice in a two-dimensional (2D) perovskite matrix. The average spacing between two adjacent nanowires agrees well with the thickness of single atomic layer of 2D perovskite, consistent with the formation of a new self-assembled semiconductor nanowire:perovskite heterocrystal hybrid.

  20. Planar-integrated single-crystalline perovskite photodetectors

    KAUST Repository

    Saidaminov, Makhsud I.

    2015-11-09

    Hybrid perovskites are promising semiconductors for optoelectronic applications. However, they suffer from morphological disorder that limits their optoelectronic properties and, ultimately, device performance. Recently, perovskite single crystals have been shown to overcome this problem and exhibit impressive improvements: low trap density, low intrinsic carrier concentration, high mobility, and long diffusion length that outperform perovskite-based thin films. These characteristics make the material ideal for realizing photodetection that is simultaneously fast and sensitive; unfortunately, these macroscopic single crystals cannot be grown on a planar substrate, curtailing their potential for optoelectronic integration. Here we produce large-area planar-integrated films made up of large perovskite single crystals. These crystalline films exhibit mobility and diffusion length comparable with those of single crystals. Using this technique, we produced a high-performance light detector showing high gain (above 104 electrons per photon) and high gain-bandwidth product (above 108 Hz) relative to other perovskite-based optical sensors.

  1. Performance of planar heterojunction perovskite solar cells under light concentration

    Directory of Open Access Journals (Sweden)

    Aaesha Alnuaimi

    2016-11-01

    Full Text Available In this work, we present 2D simulation of planar heterojunction perovskite solar cells under high concentration using physics-based TCAD. The performance of planar perovskite heterojunction solar cells is examined up to 1000 suns. We analyze the effect of HTM mobility and band structure, surface recombination velocities at interfaces and the effect of series resistance under concentrated light. The simulation results revealed that the low mobility of HTM material limits the improvement in power conversation efficiency of perovskite solar cells under concentration. In addition, large band offset at perovskite/HTM interface contributes to the high series resistance. Moreover, losses due to high surface recombination at interfaces and the high series resistance deteriorate significantly the performance of perovskite solar cells under concentration.

  2. Reconditioning perovskite films in vapor environments through repeated cation doping

    Science.gov (United States)

    Boonthum, Chirapa; Pinsuwan, Kusuma; Ponchai, Jitprabhat; Srikhirin, Toemsak; Kanjanaboos, Pongsakorn

    2018-06-01

    Perovskites have attracted considerable attention for application as high-efficiency photovoltaic devices owing to their low-cost and low-temperature fabrication. A good surface and high crystallinity are necessary for high-performance devices. We examine the negative effects of chemical ambiences on the perovskite crystal formation and morphology. The repeated cation doping (RCD) technique was developed to remedy these issues by gradually dropping methylammonium ions on top of about-to-form perovskite surfaces to cause recrystallization. RCD promotes pinhole-free, compact, and polygonal-like surfaces under various vapor conditions. Furthermore, it enhances the electronic properties and crystallization. The benefits of RCD extend beyond perovskites under vapor ambiences, as it can improve regular and wasted perovskites.

  3. Perovskite-fullerene hybrid materials suppress hysteresis in planar diodes.

    KAUST Repository

    Xu, Jixian

    2015-05-08

    Solution-processed planar perovskite devices are highly desirable in a wide variety of optoelectronic applications; however, they are prone to hysteresis and current instabilities. Here we report the first perovskite-PCBM hybrid solid with significantly reduced hysteresis and recombination loss achieved in a single step. This new material displays an efficient electrically coupled microstructure: PCBM is homogeneously distributed throughout the film at perovskite grain boundaries. The PCBM passivates the key PbI3(-) antisite defects during the perovskite self-assembly, as revealed by theory and experiment. Photoluminescence transient spectroscopy proves that the PCBM phase promotes electron extraction. We showcase this mixed material in planar solar cells that feature low hysteresis and enhanced photovoltage. Using conductive AFM studies, we reveal the memristive properties of perovskite films. We close by positing that PCBM, by tying up both halide-rich antisites and unincorporated halides, reduces electric field-induced anion migration that may give rise to hysteresis and unstable diode behaviour.

  4. Two-Dimensional Perovskite Activation with an Organic Luminophore.

    Science.gov (United States)

    Jemli, Khaoula; Audebert, Pierre; Galmiche, Laurent; Trippé-Allard, Gaelle; Garrot, Damien; Lauret, Jean-Sébastien; Deleporte, Emmanuelle

    2015-10-07

    A great advantage of the hybrid organic-inorganic perovskites is the chemical flexibility and the possibility of a molecular engineering of each part of the material (the inorganic part and the organic part respectively) in order to improve or add some functionalities. An adequately chosen organic luminophore has been introduced inside a lead bromide type organic-inorganic perovskite, while respecting the two-dimensional perovskite structure. A substantial increase of the brilliance of the perovskite is obtained. This activation of the perovskite luminescence by the adequate engineering of the organic part is an original approach, and is particularly interesting in the framework of the light-emitting devices such as organic light-emitting diodes (OLEDs) or lasers.

  5. Perovskite-fullerene hybrid materials suppress hysteresis in planar diodes

    Science.gov (United States)

    Xu, Jixian; Buin, Andrei; Ip, Alexander H.; Li, Wei; Voznyy, Oleksandr; Comin, Riccardo; Yuan, Mingjian; Jeon, Seokmin; Ning, Zhijun; McDowell, Jeffrey J.; Kanjanaboos, Pongsakorn; Sun, Jon-Paul; Lan, Xinzheng; Quan, Li Na; Kim, Dong Ha; Hill, Ian G.; Maksymovych, Peter; Sargent, Edward H.

    2015-05-01

    Solution-processed planar perovskite devices are highly desirable in a wide variety of optoelectronic applications; however, they are prone to hysteresis and current instabilities. Here we report the first perovskite-PCBM hybrid solid with significantly reduced hysteresis and recombination loss achieved in a single step. This new material displays an efficient electrically coupled microstructure: PCBM is homogeneously distributed throughout the film at perovskite grain boundaries. The PCBM passivates the key PbI3- antisite defects during the perovskite self-assembly, as revealed by theory and experiment. Photoluminescence transient spectroscopy proves that the PCBM phase promotes electron extraction. We showcase this mixed material in planar solar cells that feature low hysteresis and enhanced photovoltage. Using conductive AFM studies, we reveal the memristive properties of perovskite films. We close by positing that PCBM, by tying up both halide-rich antisites and unincorporated halides, reduces electric field-induced anion migration that may give rise to hysteresis and unstable diode behaviour.

  6. Two-Dimensional Halide Perovskites for Emerging New- Generation Photodetectors

    DEFF Research Database (Denmark)

    Tang, Yingying; Cao, Xianyi; Chi, Qijin

    2018-01-01

    Compared to their conventional three-dimensional (3D) counterparts, two-dimensional (2D) halide perovskites have attracted more interests recently in a variety of areas related to optoelectronics because of their unique structural characteristics and enhanced performances. In general, there are two...... distinct types of 2D halide perovskites. One represents those perovskites with an intrinsic layered crystal structure (i.e. MX6 layers, M = metal and X = Cl, Br, I), the other defines the perovskites with a 2D nanostructured morphology such as nanoplatelets and nanosheets. Recent studies have shown that 2D...... halide perovskites hold promising potential for the development of new-generation photodetectors, mainly arising from their highly efficient photoluminescence and absorbance, color tunability in the visible-light range and relatively high stability. In this chapter, we present the summary and highlights...

  7. Perovskite Catalysts—A Special Issue on Versatile Oxide Catalysts

    Directory of Open Access Journals (Sweden)

    Yu-Chuan Lin

    2014-08-01

    Full Text Available Perovskite-type catalysts have been prominent oxide catalysts for many years due to attributes such as flexibility in choosing cations, significant thermal stability, and the unique nature of lattice oxygen. Nearly 90% metallic elements of the Periodic Table can be stabilized in perovskite’s crystalline framework [1]. Moreover, by following the Goldschmidt rule [2], the A- and/or B-site elements can be partially substituted, making perovskites extremely flexible in catalyst design. One successful example is the commercialization of noble metal-incorporated perovskites (e.g., LaFe0.57Co0.38Pd0.05O3 for automotive emission control used by Daihatsu Motor Co. Ltd. [3]. Thus, growing interest in, and application of perovskites in the fields of material sciences, heterogeneous catalysis, and energy storage have prompted this Special Issue on perovskite catalysts. [...

  8. Self-Assembled PbSe Nanowire:Perovskite Hybrids

    KAUST Repository

    Yang, Zhenyu; Yassitepe, Emre; Voznyy, Oleksandr; Janmohamed, Alyf; Lan, Xinzheng; Levina, Larissa; Comin, Riccardo; Sargent, Edward H.

    2015-01-01

    © 2015 American Chemical Society. Inorganic semiconductor nanowires are of interest in nano- and microscale photonic and electronic applications. Here we report the formation of PbSe nanowires based on directional quantum dot alignment and fusion regulated by hybrid organic-inorganic perovskite surface ligands. All material synthesis is carried out at mild temperatures. Passivation of PbSe quantum dots was achieved via a new perovskite ligand exchange. Subsequent in situ ammonium/amine substitution by butylamine enables quantum dots to be capped by butylammonium lead iodide, and this further drives the formation of a PbSe nanowire superlattice in a two-dimensional (2D) perovskite matrix. The average spacing between two adjacent nanowires agrees well with the thickness of single atomic layer of 2D perovskite, consistent with the formation of a new self-assembled semiconductor nanowire:perovskite heterocrystal hybrid.

  9. Group theoretical analysis of octahedral tilting in perovskites

    International Nuclear Information System (INIS)

    Howard, C.J.; Stokes, H.T.

    1998-01-01

    Full text: Structures of the perovskite family, ABX 3 , have interested crystallographers over many years, and continue to attract attention on account of their fascinating electrical and magnetic properties, for example the giant magnetoresistive effects exhibited by certain perovskite materials. The ideal perovskite (cubic, space group Pm -/3 m) is a particularly simple structure, but also a demanding one, since aside from the lattice parameter there are no variable parameters in the structure. Consequently, the majority of perovskite structures are distorted perovskites (hettotypes), the most common distortion being the corner-linked tilting of the practically rigid BX 6 octahedral units. In this work, group theoretical methods have been applied to the study of octahedral tilting in perovskites. The only irreducible representations of the parent group (Pm -/3 m) which produce octahedral tilting subject to corner-linking constraints are M + / 3 and R 4 ' + . A six-dimensional order parameter in the reducible representation space of M + / 3 + R + / 4 describes the different possible tilting patterns. The space groups for the different perovskites are then simply the isotropy subgroups, comprising those operations which leave the order parameter invariant. The isotropy subgroups are obtained from a computer program or tabulations. The analysis yields a list of fifteen possible space groups for perovskites derived through octahedral tilting. A connection is made to the (twenty-three) tilt systems given previously by Glazer. The group-subgroup relationships have been derived and displayed. It is interesting to note that all known perovskites based on octahedral tilting conform with the fifteen space groups on our list, with the exception of one perovskite at high temperature, the structure of which seems poorly determined

  10. Generalized trends in the formation energies of perovskite oxides.

    Science.gov (United States)

    Zeng, ZhenHua; Calle-Vallejo, Federico; Mogensen, Mogens B; Rossmeisl, Jan

    2013-05-28

    Generalized trends in the formation energies of several families of perovskite oxides (ABO3) and plausible explanations to their existence are provided in this study through a combination of DFT calculations, solid-state physics analyses and simple physical/chemical descriptors. The studied elements at the A site of perovskites comprise rare-earth, alkaline-earth and alkaline metals, whereas 3d and 5d metals were studied at the B site. We also include ReO3-type compounds, which have the same crystal structure of cubic ABO3 perovskites except without A-site elements. From the observations we extract the following four conclusions for the perovskites studied in the present paper: for a given cation at the B site, (I) perovskites with cations of identical oxidation state at the A site possess close formation energies; and (II) perovskites with cations of different oxidation states at the A site usually have quite different but ordered formation energies. On the other hand, for a given A-site cation, (III) the formation energies of perovskites vary linearly with respect to the atomic number of the elements at the B site within the same period of the periodic table, and the slopes depend systematically on the oxidation state of the A-site cation; and (IV) the trends in formation energies of perovskites with elements from different periods at the B site depend on the oxidation state of A-site cations. Since the energetics of perovskites is shown to be the superposition of the individual contributions of their constituent oxides, the trends can be rationalized in terms of A-O and B-O interactions in the ionic crystal. These findings reveal the existence of general systematic trends in the formation energies of perovskites and provide further insight into the role of ion-ion interactions in the properties of ternary compounds.

  11. Improving the Morphology of the Perovskite Absorber Layer in Hybrid Organic/Inorganic Halide Perovskite MAPbI3 Solar Cells

    Directory of Open Access Journals (Sweden)

    I. J. Ogundana

    2017-01-01

    Full Text Available Recently, perovskite solar cells have attracted tremendous attention due to their excellent power conversion efficiency, low cost, simple fabrications, and high photovoltaic performance. Furthermore, the perovskite solar cells are lightweight and possess thin film and semitransparency. However, the nonuniformity in perovskite layer constitutes a major setback to the operation mechanism, performance, reproducibility, and degradation of perovskite solar cells. Therefore, one of the main challenges in planar perovskite devices is the fabrication of high quality films with controlled morphology and least amount of pin-holes for high performance thin film perovskite devices. The poor reproducibility in perovskite solar cells hinders the accurate fabrication of practical devices for use in real world applications, and this is primarily as a result of the inability to control the morphology of perovskites, leading to large variability in the characteristics of perovskite solar cells. Hence, the focus of research in perovskites has been mostly geared towards improving the morphology and crystallization of perovskite absorber by selecting the optimal annealing condition considering the effect of humidity. Here we report a controlled ambient condition that is necessary to grow uniform perovskite crystals. A best PCE of 7.5% was achieved along with a short-circuit current density of 15.2 mA/cm2, an open-circuit voltage of 0.81 V, and a fill factor of 0.612 from the perovskite solar cell prepared under 60% relative humidity.

  12. Vacancy induced half-metallicity in half-Heusler semiconductors

    KAUST Repository

    Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo

    2011-01-01

    First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials

  13. Improving the photovoltaic performance of perovskite solar cells with acetate

    Science.gov (United States)

    Zhao, Qian; Li, G. R.; Song, Jian; Zhao, Yulong; Qiang, Yinghuai; Gao, X. P.

    2016-01-01

    In an all-solid-state perovskite solar cell, methylammonium lead halide film is in charge of generating photo-excited electrons, thus its quality can directly influence the final photovoltaic performance of the solar cell. This paper accentuates a very simple chemical approach to improving the quality of a perovskite film with a suitable amount of acetic acid. With introduction of acetate ions, a homogeneous, continual and hole-free perovskite film comprised of high-crystallinity grains is obtained. UV-visible spectra, steady-state and time-resolved photoluminescence (PL) spectra reveal that the obtained perovskite film under the optimized conditions shows a higher light absorption, more efficient electron transport, and faster electron extraction to the adjoining electron transport layer. The features result in the optimized perovskite film can provide an improved short-circuit current. The corresponding solar cells with a planar configuration achieves an improved power conversion efficiency of 13.80%, and the highest power conversion efficiency in the photovoltaic measurements is up to 14.71%. The results not only provide a simple approach to optimizing perovskite films but also present a novel angle of view on fabricating high-performance perovskite solar cells. PMID:27934924

  14. Perovskite-Based Solar Cells: Materials, Methods, and Future Perspectives

    Directory of Open Access Journals (Sweden)

    Di Zhou

    2018-01-01

    Full Text Available A novel all-solid-state, hybrid solar cell based on organic-inorganic metal halide perovskite (CH3NH3PbX3 materials has attracted great attention from the researchers all over the world and is considered to be one of the top 10 scientific breakthroughs in 2013. The perovskite materials can be used not only as light-absorbing layer, but also as an electron/hole transport layer due to the advantages of its high extinction coefficient, high charge mobility, long carrier lifetime, and long carrier diffusion distance. The photoelectric power conversion efficiency of the perovskite solar cells has increased from 3.8% in 2009 to 22.1% in 2016, making perovskite solar cells the best potential candidate for the new generation of solar cells to replace traditional silicon solar cells in the future. In this paper, we introduce the development and mechanism of perovskite solar cells, describe the specific function of each layer, and focus on the improvement in the function of such layers and its influence on the cell performance. Next, the synthesis methods of the perovskite light-absorbing layer and the performance characteristics are discussed. Finally, the challenges and prospects for the development of perovskite solar cells are also briefly presented.

  15. Perovskite Materials for Light-Emitting Diodes and Lasers.

    Science.gov (United States)

    Veldhuis, Sjoerd A; Boix, Pablo P; Yantara, Natalia; Li, Mingjie; Sum, Tze Chien; Mathews, Nripan; Mhaisalkar, Subodh G

    2016-08-01

    Organic-inorganic hybrid perovskites have cemented their position as an exceptional class of optoelectronic materials thanks to record photovoltaic efficiencies of 22.1%, as well as promising demonstrations of light-emitting diodes, lasers, and light-emitting transistors. Perovskite materials with photoluminescence quantum yields close to 100% and perovskite light-emitting diodes with external quantum efficiencies of 8% and current efficiencies of 43 cd A(-1) have been achieved. Although perovskite light-emitting devices are yet to become industrially relevant, in merely two years these devices have achieved the brightness and efficiencies that organic light-emitting diodes accomplished in two decades. Further advances will rely decisively on the multitude of compositional, structural variants that enable the formation of lower-dimensionality layered and three-dimensional perovskites, nanostructures, charge-transport materials, and device processing with architectural innovations. Here, the rapid advancements in perovskite light-emitting devices and lasers are reviewed. The key challenges in materials development, device fabrication, operational stability are addressed, and an outlook is presented that will address market viability of perovskite light-emitting devices. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Improving the photovoltaic performance of perovskite solar cells with acetate.

    Science.gov (United States)

    Zhao, Qian; Li, G R; Song, Jian; Zhao, Yulong; Qiang, Yinghuai; Gao, X P

    2016-12-09

    In an all-solid-state perovskite solar cell, methylammonium lead halide film is in charge of generating photo-excited electrons, thus its quality can directly influence the final photovoltaic performance of the solar cell. This paper accentuates a very simple chemical approach to improving the quality of a perovskite film with a suitable amount of acetic acid. With introduction of acetate ions, a homogeneous, continual and hole-free perovskite film comprised of high-crystallinity grains is obtained. UV-visible spectra, steady-state and time-resolved photoluminescence (PL) spectra reveal that the obtained perovskite film under the optimized conditions shows a higher light absorption, more efficient electron transport, and faster electron extraction to the adjoining electron transport layer. The features result in the optimized perovskite film can provide an improved short-circuit current. The corresponding solar cells with a planar configuration achieves an improved power conversion efficiency of 13.80%, and the highest power conversion efficiency in the photovoltaic measurements is up to 14.71%. The results not only provide a simple approach to optimizing perovskite films but also present a novel angle of view on fabricating high-performance perovskite solar cells.

  17. Random lasing actions in self-assembled perovskite nanoparticles

    Science.gov (United States)

    Liu, Shuai; Sun, Wenzhao; Li, Jiankai; Gu, Zhiyuan; Wang, Kaiyang; Xiao, Shumin; Song, Qinghai

    2016-05-01

    Solution-based perovskite nanoparticles have been intensively studied in the past few years due to their applications in both photovoltaic and optoelectronic devices. Here, based on the common ground between solution-based perovskite and random lasers, we have studied the mirrorless lasing actions in self-assembled perovskite nanoparticles. After synthesis from a solution, discrete lasing peaks have been observed from optically pumped perovskites without any well-defined cavity boundaries. We have demonstrated that the origin of the random lasing emissions is the scattering between the nanostructures in the perovskite microplates. The obtained quality (Q) factors and thresholds of random lasers are around 500 and 60 μJ/cm2, respectively. Both values are comparable to the conventional perovskite microdisk lasers with polygon-shaped cavity boundaries. From the corresponding studies on laser spectra and fluorescence microscope images, the lasing actions are considered random lasers that are generated by strong multiple scattering in random gain media. In additional to conventional single-photon excitation, due to the strong nonlinear effects of perovskites, two-photon pumped random lasers have also been demonstrated for the first time. We believe this research will find its potential applications in low-cost coherent light sources and biomedical detection.

  18. Properties of perovskites and other oxides

    CERN Document Server

    Müller, K Alex

    2010-01-01

    In this book some 50 papers published by K A Muller as author or co-author over several decades, amplified by more recent work mainly by T W Kool with collaborators, are reproduced. The main subject is Electron Paramagnetic Resonance (EPR) applied to the study of perovskites and other oxides with related subjects. This wealth of papers is organized into eleven chapters, each with an introductory text written in the light of current understanding. The contributions of the first author on structural phase transitions have been immense, and because K A Muller and J C Fayet have published a review

  19. Superconductivity in multilayer perovskite. Weak coupling analysis

    International Nuclear Information System (INIS)

    Koikegami, Shigeru; Yanagisawa, Takashi

    2006-01-01

    We investigate the superconductivity of a three-dimensional d-p model with a multilayer perovskite structure on the basis of the second-order perturbation theory within the weak coupling framework. Our model has been designed with multilayer high-T c superconducting cuprates in mind. In our model, multiple Fermi surfaces appear, and the component of a superconducting gap function develops on each band. We have found that the multilayer structure can stabilize the superconductivity in a wide doping range. (author)

  20. Halide-Dependent Electronic Structure of Organolead Perovskite Materials

    KAUST Repository

    Buin, Andrei

    2015-06-23

    © 2015 American Chemical Society. Organometal halide perovskites have recently attracted tremendous attention both at the experimental and theoretical levels. These materials, in particular methylammonium triiodide, are still limited by poor chemical and structural stability under ambient conditions. Today this represents one of the major challenges for polycrystalline perovskite-based photovoltaic technology. In addition to this, the performance of perovskite-based devices is degraded by deep localized states, or traps. To achieve better-performing devices, it is necessary to understand the nature of these states and the mechanisms that lead to their formation. Here we show that the major sources of deep traps in the different halide systems have different origin and character. Halide vacancies are shallow donors in I-based perovskites, whereas they evolve into a major source of traps in Cl-based perovskites. Lead interstitials, which can form lead dimers, are the dominant source of defects in Br-based perovskites, in line with recent experimental data. As a result, the optimal growth conditions are also different for the distinct halide perovskites: growth should be halide-rich for Br and Cl, and halide-poor for I-based perovskites. We discuss stability in relation to the reaction enthalpies of mixtures of bulk precursors with respect to final perovskite product. Methylammonium lead triiodide is characterized by the lowest reaction enthalpy, explaining its low stability. At the opposite end, the highest stability was found for the methylammonium lead trichloride, also consistent with our experimental findings which show no observable structural variations over an extended period of time.

  1. Simulation design of P–I–N-type all-perovskite solar cells with high efficiency

    International Nuclear Information System (INIS)

    Du Hui-Jing; Wang Wei-Chao; Gu Yi-Fan

    2017-01-01

    According to the good charge transporting property of perovskite, we design and simulate a p–i–n-type all-perovskite solar cell by using one-dimensional device simulator. The perovskite charge transporting layers and the perovskite absorber constitute the all-perovskite cell. By modulating the cell parameters, such as layer thickness values, doping concentrations and energy bands of n-, i-, and p-type perovskite layers, the all-perovskite solar cell obtains a high power conversion efficiency of 25.84%. The band matched cell shows appreciably improved performance with widen absorption spectrum and lowered recombination rate, so weobtain a high J sc of 32.47 mA/cm 2 . The small series resistance of the all-perovskite solar cell also benefits the high J sc . The simulation provides a novel thought of designing perovskite solar cells with simple producing process, low production cost and high efficient structure to solve the energy problem. (paper)

  2. Theoretical calculations on layered perovskites: implications for photocatalysis

    Directory of Open Access Journals (Sweden)

    Xiang Liu

    2014-12-01

    Full Text Available The application of first-principles calculations to the study of layered perovskites is reviewed here, with an emphasis on properties relevant to the use of these materials in photocatalysis. First, the accuracies of the theoretical methods in common use for the study of layered perovskites are compared. The main body of the article then reviews studies of the bulk atomic and electronic structures of pure and doped perovskites; first-principles thermodynamics studies; studies of surfaces and studies of adsorption on surfaces.

  3. Neutral Color Semitransparent Microstructured Perovskite Solar Cells

    KAUST Repository

    Eperon, Giles E.

    2014-01-28

    Neutral-colored semitransparent solar cells are commercially desired to integrate solar cells into the windows and cladding of buildings and automotive applications. Here, we report the use of morphological control of perovskite thin films to form semitransparent planar heterojunction solar cells with neutral color and comparatively high efficiencies. We take advantage of spontaneous dewetting to create microstructured arrays of perovskite "islands", on a length-scale small enough to appear continuous to the eye yet large enough to enable unattenuated transmission of light between the islands. The islands are thick enough to absorb most visible light, and the combination of completely absorbing and completely transparent regions results in neutral transmission of light. Using these films, we fabricate thin-film solar cells with respectable power conversion efficiencies. Remarkably, we find that such discontinuous films still have good rectification behavior and relatively high open-circuit voltages due to the inherent rectification between the n- and p-type charge collection layers. Furthermore, we demonstrate the ease of "color-tinting" such microstructured perovksite solar cells with no reduction in performance, by incorporation of a dye within the hole transport medium. © 2013 American Chemical Society.

  4. Electrically Anisotropic Layered Perovskite Single Crystal

    KAUST Repository

    Li, Ting-You

    2016-04-01

    Organic-inorganic hybrid perovskites (OIHPs), which are promising materials for electronic and optoelectronic applications (1-10), have made into layered organic-inorganic hybrid perovskites (LOIHPs). These LOIHPs have been applied to thin-film transistors, solar cells and tunable wavelength phosphors (11-18). It is known that devices fabricated with single crystal exhibit the superior performance, which makes the growth of large-sized single crystals critical for future device applications (19-23). However, the difficulty in growing large-sized LOIHPs single crystal with superior electrical properties limits their practical applications. Here, we report a method to grow the centimeter-scaled LOIHP single crystal of [(HOC2H4NH3)2PbI4], demonstrating the potentials in mass production. After that, we reveal anisotropic electrical and optoelectronic properties which proved the carrier propagating along inorganic framework. The carrier mobility of in-inorganic-plane (in-plane) devices shows the average value of 45 cm2 V–1 s–1 which is about 100 times greater than the record of LOIHP devices (15), showing the importance of single crystal in device application. Moreover, the LOIHP single crystals show its ultra-short carrier lifetime of 42.7 ps and photoluminescence quantum efficiency (PLQE) of 25.4 %. We expect this report to be a start of LOIHPs for advanced applications in which the anisotropic properties are needed (24-25), and meets the demand of high-speed applications and fast-response applications.

  5. Finding New Perovskite Halides via Machine learning

    Directory of Open Access Journals (Sweden)

    Ghanshyam ePilania

    2016-04-01

    Full Text Available Advanced materials with improved properties have the potential to fuel future technological advancements. However, identification and discovery of these optimal materials for a specific application is a non-trivial task, because of the vastness of the chemical search space with enormous compositional and configurational degrees of freedom. Materials informatics provides an efficient approach towards rational design of new materials, via learning from known data to make decisions on new and previously unexplored compounds in an accelerated manner. Here, we demonstrate the power and utility of such statistical learning (or machine learning via building a support vector machine (SVM based classifier that uses elemental features (or descriptors to predict the formability of a given ABX3 halide composition (where A and B represent monovalent and divalent cations, respectively, and X is F, Cl, Br or I anion in the perovskite crystal structure. The classification model is built by learning from a dataset of 181 experimentally known ABX3 compounds. After exploring a wide range of features, we identify ionic radii, tolerance factor and octahedral factor to be the most important factors for the classification, suggesting that steric and geometric packing effects govern the stability of these halides. The trained and validated models then predict, with a high degree of confidence, several novel ABX3 compositions with perovskite crystal structure.

  6. Magnetic and Electric Properties of , ( Layered Perovskites

    Directory of Open Access Journals (Sweden)

    A. I. Ali

    2013-01-01

    Full Text Available The electric and magnetic properties of layered perovskites have been investigated systematically over the doping range . It was found that both Sr1.5Y0.5CoO4 and Sr1.4Y0.6CoO4 undergo ferromagnetic (FM transition around 145 K and 120 K, respectively. On the other hand, Sr1.3Y0.7CoO4 and Sr1.2Y0.8CoO4 compounds showed paramagnetic behavior over a wide range of temperatures. In addition, spin-glass transition ( was observed at 10 K for Sr1.3Y0.7CoO4. All investigated samples are semiconducting-like within the temperature range of 10–300 K. The temperature dependence of the electrical resistivity, , was described by two-dimensional variable range hopping (2D-VRH model at 50 K < ≤ 300 K. Comparison with other layered perovskites was discussed in this work.

  7. Finding New Perovskite Halides via Machine learning

    Science.gov (United States)

    Pilania, Ghanshyam; Balachandran, Prasanna V.; Kim, Chiho; Lookman, Turab

    2016-04-01

    Advanced materials with improved properties have the potential to fuel future technological advancements. However, identification and discovery of these optimal materials for a specific application is a non-trivial task, because of the vastness of the chemical search space with enormous compositional and configurational degrees of freedom. Materials informatics provides an efficient approach towards rational design of new materials, via learning from known data to make decisions on new and previously unexplored compounds in an accelerated manner. Here, we demonstrate the power and utility of such statistical learning (or machine learning) via building a support vector machine (SVM) based classifier that uses elemental features (or descriptors) to predict the formability of a given ABX3 halide composition (where A and B represent monovalent and divalent cations, respectively, and X is F, Cl, Br or I anion) in the perovskite crystal structure. The classification model is built by learning from a dataset of 181 experimentally known ABX3 compounds. After exploring a wide range of features, we identify ionic radii, tolerance factor and octahedral factor to be the most important factors for the classification, suggesting that steric and geometric packing effects govern the stability of these halides. The trained and validated models then predict, with a high degree of confidence, several novel ABX3 compositions with perovskite crystal structure.

  8. Local polar fluctuations in lead halide perovskites

    Science.gov (United States)

    Tan, Liang; Yaffe, Omer; Guo, Yinsheng; Brus, Louis; Rappe, Andrew; Egger, David; Kronik, Leeor

    The lead halide perovskites have recently attracted much attention because of their large and growing photovoltaic power conversion efficiencies. However, questions remain regarding the temporal and spatial correlations of the structural fluctuations, their atomistic nature, and how they affect electronic and photovoltaic properties. To address these questions, we have performed a combined ab initio molecular dynamics (MD) and density functional theory (DFT) study on CsPbBr3. We have observed prevalent anharmonic motion in our MD trajectories, with local polar fluctuations involving head-to-head motion of A-site Cs cations coupled with Br window opening. We calculate Raman spectra from the polarizability auto-correlation functions obtained from these trajectories and show that anharmonic A-site cation motion manifests as a broad central peak in the Raman spectrum, which increases in intensity with temperature. A comparison of the experimental Raman spectrum of hybrid organometallic MAPbBr3 and fully inorganic CsPbBr3 suggests that structural fluctuations in lead-halide perovskites is more general than rotation of polar organic cations and is intimately coupled to the inorganic framework.

  9. Perovskite oxides: Oxygen electrocatalysis and bulk structure

    Science.gov (United States)

    Carbonio, R. E.; Fierro, C.; Tryk, D.; Scherson, D.; Yeager, Ernest

    1987-01-01

    Perovskite type oxides were considered for use as oxygen reduction and generation electrocatalysts in alkaline electrolytes. Perovskite stability and electrocatalytic activity are studied along with possible relationships of the latter with the bulk solid state properties. A series of compounds of the type LaFe(x)Ni1(-x)O3 was used as a model system to gain information on the possible relationships between surface catalytic activity and bulk structure. Hydrogen peroxide decomposition rate constants were measured for these compounds. Ex situ Mossbauer effect spectroscopy (MES), and magnetic susceptibility measurements were used to study the solid state properties. X ray photoelectron spectroscopy (XPS) was used to examine the surface. MES has indicated the presence of a paramagnetic to magnetically ordered phase transition for values of x between 0.4 and 0.5. A correlation was found between the values of the MES isomer shift and the catalytic activity for peroxide decomposition. Thus, the catalytic activity can be correlated to the d-electron density for the transition metal cations.

  10. All-inorganic inverse perovskite solar cells using zinc oxide nanocolloids on spin coated perovskite layer

    Science.gov (United States)

    Shibayama, Naoyuki; Kanda, Hiroyuki; Yusa, Shin-ichi; Fukumoto, Shota; Baranwal, Ajay K.; Segawa, Hiroshi; Miyasaka, Tsutomu; Ito, Seigo

    2017-07-01

    We confirmed the influence of ZnO nanoparticle size and residual water on performance of all inorganic perovskite solar cells. By decreasing the size of the ZnO nanoparticles, the short-circuit current density ( Jsc) and open circuit photovoltage ( Voc) values are increased and the conversion efficiency is improved. Although the Voc value is not affected by the influence of residual water in the solution for preparing the ZnO layer, the Jsc value drops greatly. As a result, it was found that it is important to use the oxide nanoparticles with a small particle diameter and to reduce the water content in the oxide forming material in order to manufacture a highly efficient all inorganic perovskite solar cells.

  11. Magnetic transition in double perovskite systems

    Energy Technology Data Exchange (ETDEWEB)

    Navarro, O., E-mail: navarro@servidor.unam.m [Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, Apdo. Postal 70-360, 04510 Mexico DF (Mexico); Aguilar, B. [Laboratorio Interinstitucional de Magnetismo Natural, Instituto de Geofisica, Sede Michoacan, Universidad Nacional Autonoma de Mexico, Morelia (Mexico); Avignon, M. [Institut Neel, CNRS and Universite Joseph Fourier, BP 166, 38042 Grenoble Cedex 9 (France)

    2010-05-15

    The search for materials having complete spin polarization and high Curie temperature have received a lot of attention in view of spintronics applications, especially the ferromagnetic (F) Sr{sub 2}FeMoO{sub 6}, because of its fairly high Curie temperature (T{sub C}= 450 K), half-metallic character, large magnetoresistance and potential applications. On the other hand, Sr{sub 2}FeWO{sub 6} is insulating and antiferromagnetic (AF) with T{sub N}=37K. With a double exchange type model it has been shown that F-AF transition can be driven by super-exchange interactions with increasing Fe-M (M=Mo, W) charge transfer energy. So, the charge transfer energy is expected to be larger in FeW than in FeMo compounds. Using a tight-binding model with the renormalized perturbation expansion technique, we determine the density of states for the AF phase and the electronic energy difference for the F- and AF-phases as a function of the Fe-M charge transfer energy. The F-AF transition in the ordered system Sr{sub 2}FeMo{sub x}W{sub 1-x}O{sub 6} occurs for xapprox0.3, in good agreement with the experimental value. We also studied the effect of the diagonal disorder in the variation of the number of conduction electrons on Fe and M sites. Finally, the behavior of the Curie temperature as a function of the Mo/W concentration is determined.

  12. High pressure Moessbauer spectroscopy of perovskite iron oxide

    CERN Document Server

    Nasu, S; Morimoto, S; Kawakami, T; Kuzushita, K; Takano, M

    2003-01-01

    High-pressure sup 5 sup 7 Fe Moessbauer spectroscopy using a diamond anvil cell has been performed for perovskite iron oxides SrFeO sub 3 , CaFeO sub 3 and La sub 1 sub / sub 3 Sr sub 2 sub / sub 3 O sub 3. The charge states and the magnetic dependency to pressure were determined. Pressure magnetic phase diagrams of these perovskite iron oxides are determined up to about 70 GPa. To be clear the magnetic ordered state, they are measured up to 7.8 T external magnetic fields at 4.5K. The phase transition of these perovskite oxides to ferromagnetisms with high magnetic ordered temperature is observed. In higher pressure, high spin-low spin transition of oxides besides CaFeO sub 3 is generated. The feature of Moessbauer spectroscopy, perovskite iron oxide and Moessbauer spectroscopy under high pressure are explained. (S.Y.)

  13. Double Charged Surface Layers in Lead Halide Perovskite Crystals

    KAUST Repository

    Sarmah, Smritakshi P.

    2017-02-01

    Understanding defect chemistry, particularly ion migration, and its significant effect on the surface’s optical and electronic properties is one of the major challenges impeding the development of hybrid perovskite-based devices. Here, using both experimental and theoretical approaches, we demonstrated that the surface layers of the perovskite crystals may acquire a high concentration of positively charged vacancies with the complementary negatively charged halide ions pushed to the surface. This charge separation near the surface generates an electric field that can induce an increase of optical band gap in the surface layers relative to the bulk. We found that the charge separation, electric field, and the amplitude of shift in the bandgap strongly depend on the halides and organic moieties of perovskite crystals. Our findings reveal the peculiarity of surface effects that are currently limiting the applications of perovskite crystals and more importantly explain their origins, thus enabling viable surface passivation strategies to remediate them.

  14. The Surface of Hybrid Perovskite Crystals: A Boon or Bane

    KAUST Repository

    Banavoth, Murali; Yengel, Emre; Yang, Chen; Peng, Wei; Alarousu, Erkki; Bakr, Osman; Mohammed, Omar F.

    2017-01-01

    Hybrid perovskite single crystals have garnered tremendous research attention and are expected to be next-generation materials for high-efficiency photoactive devices. Therefore, it is fundamentally important to understand the 8 relationship between

  15. Single Crystals of Organolead Halide Perovskites: Growth, Characterization, and Applications

    KAUST Repository

    Peng, Wei

    2017-01-01

    Despite their outstanding charge transport characteristics, organolead halide perovskite single crystals grown by hitherto reported crystallization methods are not suitable for most optoelectronic devices due to their small aspect ratios

  16. Present status and future prospects of perovskite photovoltaics

    Science.gov (United States)

    Snaith, Henry J.

    2018-05-01

    Solar cells based on metal halide perovskites continue to approach their theoretical performance limits thanks to worldwide research efforts. Mastering the materials properties and addressing stability may allow this technology to bring profound transformations to the electric power generation industry.

  17. Perovskite-fullerene hybrid materials suppress hysteresis in planar diodes.

    KAUST Repository

    Xu, Jixian; Buin, Andrei; Ip, Alexander H; Li, Wei; Voznyy, Oleksandr; Comin, Riccardo; Yuan, Mingjian; Jeon, Seokmin; Ning, Zhijun; McDowell, Jeffrey J; Kanjanaboos, Pongsakorn; Sun, Jon-Paul; Lan, Xinzheng; Quan, Li Na; Kim, Dong Ha; Hill, Ian G; Maksymovych, Peter; Sargent, Edward H

    2015-01-01

    passivates the key PbI3(-) antisite defects during the perovskite self-assembly, as revealed by theory and experiment. Photoluminescence transient spectroscopy proves that the PCBM phase promotes electron extraction. We showcase this mixed material in planar

  18. Manganites in Perovskite Superlattices: Structural and Electronic Properties

    KAUST Repository

    Jiwuer, Jilili

    2016-01-01

    Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors

  19. Chemically Addressable Perovskite Nanocrystals for Light-Emitting Applications

    KAUST Repository

    Sun, Haizhu; Yang, Zhenyu; Wei, Mingyang; Sun, Wei; Li, Xiyan; Ye, Shuyang; Zhao, Yongbiao; Tan, Hairen; Kynaston, Emily L.; Schon, Tyler B.; Yan, Han; Lu, Zheng-Hong; Ozin, Geoffrey A.; Sargent, Edward H.; Seferos, Dwight S.

    2017-01-01

    Whereas organic–inorganic hybrid perovskite nanocrystals (PNCs) have remarkable potential in the development of optoelectronic materials, their relatively poor chemical and colloidal stability undermines their performance in optoelectronic devices

  20. Pyridine-induced Dimensionality Change in Hybrid Perovskite Nanocrystals

    KAUST Repository

    Ahmed, Ghada H.; Yin, Jun; Bose, Riya; Sinatra, Lutfan; Alarousu, Erkki; Yengel, Emre; AlYami, Noktan; Saidaminov, Makhsud I.; Zhang, Yuhai; Hedhili, Mohamed N.; Bakr, Osman; Bredas, Jean-Luc; Mohammed, Omar F.

    2017-01-01

    of pyridine during the synthesis of methylammonium lead bromide (MAPbBr) perovskite nanocrystals can transform three-dimensional (3D) cubes into two-dimensional (2D) nanostructures. Density functional theory (DFT) calculations show that pyridine preferentially

  1. Hydrogen Bonding and Stability of Hybrid Organic-Inorganic Perovskites

    KAUST Repository

    El-Mellouhi, Fedwa

    2016-09-08

    In the past few years, the efficiency of solar cells based on hybrid organic–inorganic perovskites has exceeded the level needed for commercialization. However, existing perovskites solar cells (PSCs) suffer from several intrinsic instabilities, which prevent them from reaching industrial maturity, and stabilizing PSCs has become a critically important problem. Here we propose to stabilize PSCs chemically by strengthening the interactions between the organic cation and inorganic anion of the perovskite framework. In particular, we show that replacing the methylammonium cation with alternative protonated cations allows an increase in the stability of the perovskite by forming strong hydrogen bonds with the halide anions. This interaction also provides opportunities for tuning the electronic states near the bandgap. These mechanisms should have a universal character in different hybrid organic–inorganic framework materials that are widely used.

  2. Metal Halide Perovskite Single Crystals: From Growth Process to Application

    Directory of Open Access Journals (Sweden)

    Shuigen Li

    2018-05-01

    Full Text Available As a strong competitor in the field of optoelectronic applications, organic-inorganic metal hybrid perovskites have been paid much attention because of their superior characteristics, which include broad absorption from visible to near-infrared region, tunable optical and electronic properties, high charge mobility, long exciton diffusion length and carrier recombination lifetime, etc. It is noted that perovskite single crystals show remarkably low trap-state densities and long carrier diffusion lengths, which are even comparable with the best photovoltaic-quality silicon, and thus are expected to provide better optoelectronic performance. This paper reviews the recent development of crystal growth in single-, mixed-organic-cation and fully inorganic halide perovskite single crystals, in particular the solution approach. Furthermore, the application of metal hybrid perovskite single crystals and future perspectives are also highlighted.

  3. Preparation of manganese-based perovskite nanoparticles using a ...

    Indian Academy of Sciences (India)

    Preparation of manganese-based perovskite nanoparticles using a reverse microemulsion method: ... ted much attention in various fields of medicine and pharma- cology such as .... In addition, the SAR value of sample was calculated through ...

  4. Working Mechanism for Flexible Perovskite Solar Cells with Simplified Architecture.

    Science.gov (United States)

    Xu, Xiaobao; Chen, Qi; Hong, Ziruo; Zhou, Huanping; Liu, Zonghao; Chang, Wei-Hsuan; Sun, Pengyu; Chen, Huajun; De Marco, Nicholas; Wang, Mingkui; Yang, Yang

    2015-10-14

    In this communication, we report an efficient and flexible perovskite solar cell based on formamidinium lead trihalide (FAPbI3) with simplified configuration. The device achieved a champion efficiency of 12.70%, utilizing direct contact between metallic indium tin oxide (ITO) electrode and perovskite absorber. The underlying working mechanism is proposed subsequently, via a systematic investigation focusing on the heterojunction within this device. A significant charge storage has been observed in the perovskite, which is believed to generate photovoltage and serves as the driving force for charge transferring from the absorber to ITO electrode as well. More importantly, this simplified device structure on flexible substrates suggests its compatibility for scale-up fabrication, which paves the way for commercialization of perovskite photovoltaic technology.

  5. A general approach for monodisperse colloidal perovskites, Chemistry of Materials

    NARCIS (Netherlands)

    Demirors, A.F.; Imhof, A.

    2009-01-01

    We describe a novel general method for synthesizing monodisperse colloidal perovskite particles at room temperature by postsynthesis addition of metal hydroxides to amorphous titania colloids. In previous work, we used titania particles to synthesize homogenously mixed silica-titania composite

  6. High pressure Moessbauer spectroscopy of perovskite iron oxide

    International Nuclear Information System (INIS)

    Nasu, Saburo; Suenaga, Tomoya; Morimoto, Shotaro; Kawakami, Takateru; Kuzushita, Kaori; Takano, Mikio

    2003-01-01

    High-pressure 57 Fe Moessbauer spectroscopy using a diamond anvil cell has been performed for perovskite iron oxides SrFeO 3 , CaFeO 3 and La 1/3 Sr 2/3 O 3 . The charge states and the magnetic dependency to pressure were determined. Pressure magnetic phase diagrams of these perovskite iron oxides are determined up to about 70 GPa. To be clear the magnetic ordered state, they are measured up to 7.8 T external magnetic fields at 4.5K. The phase transition of these perovskite oxides to ferromagnetisms with high magnetic ordered temperature is observed. In higher pressure, high spin-low spin transition of oxides besides CaFeO 3 is generated. The feature of Moessbauer spectroscopy, perovskite iron oxide and Moessbauer spectroscopy under high pressure are explained. (S.Y.)

  7. Hydrogen Bonding and Stability of Hybrid Organic-Inorganic Perovskites

    KAUST Repository

    El-Mellouhi, Fedwa; Marzouk, Asma; Bentria, El Tayeb; Rashkeev, Sergey N.; Kais, Sabre; Alharbi, Fahhad H.

    2016-01-01

    In the past few years, the efficiency of solar cells based on hybrid organic–inorganic perovskites has exceeded the level needed for commercialization. However, existing perovskites solar cells (PSCs) suffer from several intrinsic instabilities, which prevent them from reaching industrial maturity, and stabilizing PSCs has become a critically important problem. Here we propose to stabilize PSCs chemically by strengthening the interactions between the organic cation and inorganic anion of the perovskite framework. In particular, we show that replacing the methylammonium cation with alternative protonated cations allows an increase in the stability of the perovskite by forming strong hydrogen bonds with the halide anions. This interaction also provides opportunities for tuning the electronic states near the bandgap. These mechanisms should have a universal character in different hybrid organic–inorganic framework materials that are widely used.

  8. Enhanced Charge Collection with Passivation Layers in Perovskite Solar Cells.

    Science.gov (United States)

    Lee, Yong Hui; Luo, Jingshan; Son, Min-Kyu; Gao, Peng; Cho, Kyung Taek; Seo, Jiyoun; Zakeeruddin, Shaik M; Grätzel, Michael; Nazeeruddin, Mohammad Khaja

    2016-05-01

    The Al2 O3 passivation layer is beneficial for mesoporous TiO2 -based perovskite solar cells when it is deposited selectively on the compact TiO2 surface. Such a passivation layer suppressing surface recombination can be formed by thermal decomposition of the perovskite layer during post-annealing. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Topological Crystalline Insulators and Dirac Octets in Anti-perovskites

    OpenAIRE

    Hsieh, Timothy H.; Liu, Junwei; Fu, Liang

    2014-01-01

    We predict a new class of topological crystalline insulators (TCI) in the anti-perovskite material family with the chemical formula A$_3$BX. Here the nontrivial topology arises from band inversion between two $J=3/2$ quartets, which is described by a generalized Dirac equation for a "Dirac octet". Our work suggests that anti-perovskites are a promising new venue for exploring the cooperative interplay between band topology, crystal symmetry and electron correlation.

  10. Maximizing and stabilizing luminescence from halide perovskites with potassium passivation

    Science.gov (United States)

    Abdi-Jalebi, Mojtaba; Andaji-Garmaroudi, Zahra; Cacovich, Stefania; Stavrakas, Camille; Philippe, Bertrand; Richter, Johannes M.; Alsari, Mejd; Booker, Edward P.; Hutter, Eline M.; Pearson, Andrew J.; Lilliu, Samuele; Savenije, Tom J.; Rensmo, Håkan; Divitini, Giorgio; Ducati, Caterina; Friend, Richard H.; Stranks, Samuel D.

    2018-03-01

    Metal halide perovskites are of great interest for various high-performance optoelectronic applications. The ability to tune the perovskite bandgap continuously by modifying the chemical composition opens up applications for perovskites as coloured emitters, in building-integrated photovoltaics, and as components of tandem photovoltaics to increase the power conversion efficiency. Nevertheless, performance is limited by non-radiative losses, with luminescence yields in state-of-the-art perovskite solar cells still far from 100 per cent under standard solar illumination conditions. Furthermore, in mixed halide perovskite systems designed for continuous bandgap tunability (bandgaps of approximately 1.7 to 1.9 electronvolts), photoinduced ion segregation leads to bandgap instabilities. Here we demonstrate substantial mitigation of both non-radiative losses and photoinduced ion migration in perovskite films and interfaces by decorating the surfaces and grain boundaries with passivating potassium halide layers. We demonstrate external photoluminescence quantum yields of 66 per cent, which translate to internal yields that exceed 95 per cent. The high luminescence yields are achieved while maintaining high mobilities of more than 40 square centimetres per volt per second, providing the elusive combination of both high luminescence and excellent charge transport. When interfaced with electrodes in a solar cell device stack, the external luminescence yield—a quantity that must be maximized to obtain high efficiency—remains as high as 15 per cent, indicating very clean interfaces. We also demonstrate the inhibition of transient photoinduced ion-migration processes across a wide range of mixed halide perovskite bandgaps in materials that exhibit bandgap instabilities when unpassivated. We validate these results in fully operating solar cells. Our work represents an important advance in the construction of tunable metal halide perovskite films and interfaces that can

  11. Application of carbon nanotubes in perovskite solar cells: A review

    Science.gov (United States)

    Oo, Thet Tin; Debnath, Sujan

    2017-11-01

    Solar power, as alternative renewable energy source, has gained momentum in global energy generation in recent time. Solar photovoltaics (PV) systems now fulfill a significant portion of electricity demand and the capacity of solar PV capacity is growing every year. PV cells efficiency has improved significantly following decades of research, evolving into third generations of PV cells. These third generation PV cells are set out to provide low-cost and efficient PV systems, further improving the commercial competitiveness of solar energy generation. Among these latest generations of PV cells, perovskite solar cells have gained attraction due to the simple manufacturing process and the immense growth in PV efficiency in a short period of research and development. Despite these advantages, perovskite solar cells are known for the weak stability and decomposition in exposure to humidity and high temperature, hindering the possibility of commercialization. This paper will discuss the role of carbon nanotubes (CNTs) in improving the efficiency and stability of perovskite solar cells, in various components such as perovskite layer and hole transport layer, as well as the application of CNTs in unique aspects. These includes the use of CNTs fiber in making the perovskite solar cells flexible, as well as simplification of perovskite PV production by using CNT flash evaporation printing process. Despite these advances, challenges remain in incorporation CNTs into perovskite such as lower conversion efficiency compared to rare earth metals and improvements need to be made. Thus, the paper will be also highlighting the CNTs materials suggested for further research and improvement of perovskite solar cells.

  12. Perovskite classification: An Excel spreadsheet to determine and depict end-member proportions for the perovskite- and vapnikite-subgroups of the perovskite supergroup

    Science.gov (United States)

    Locock, Andrew J.; Mitchell, Roger H.

    2018-04-01

    Perovskite mineral oxides commonly exhibit extensive solid-solution, and are therefore classified on the basis of the proportions of their ideal end-members. A uniform sequence of calculation of the end-members is required if comparisons are to be made between different sets of analytical data. A Microsoft Excel spreadsheet has been programmed to assist with the classification and depiction of the minerals of the perovskite- and vapnikite-subgroups following the 2017 nomenclature of the perovskite supergroup recommended by the International Mineralogical Association (IMA). Compositional data for up to 36 elements are input into the spreadsheet as oxides in weight percent. For each analysis, the output includes the formula, the normalized proportions of 15 end-members, and the percentage of cations which cannot be assigned to those end-members. The data are automatically plotted onto the ternary and quaternary diagrams recommended by the IMA for depiction of perovskite compositions. Up to 200 analyses can be entered into the spreadsheet, which is accompanied by data calculated for 140 perovskite compositions compiled from the literature.

  13. The effect of strontium and barium doping on perovskite-structured energy materials for photovoltaic applications

    Science.gov (United States)

    Wu, Ming-Chung; Chen, Wei-Cheng; Chan, Shun-Hsiang; Su, Wei-Fang

    2018-01-01

    Perovskite solar cell is a novel photovoltaic technology with the superior progress in efficiency and the simple solution processes. Develop lead-free or lead-reduced perovskite materials is a significant concern for high-performance perovskite solar cell. Among the alkaline earth metals, the Sr2+ and Ba2+ are suitable for Pb2+ replacement in perovskite film due to fitting Goldschmidt's tolerance factor. In this study, we adopted Ba-doped and Sr-doped perovskite structured materials with different doping levels, including 1.0, 5.0, and 10.0 mol%, to prepare perovskite solar cells. Both Ba-doped and Sr-doped perovskite structured materials have a related tendency in absorption behavior and surface morphology. At 10.0 mol% doping level, the power conversion efficiency (PCE) of Sr-doped perovskite solar cells is only ∼0.5%, but the PCE of Ba-doped perovskite solar cells can be achieved to ∼9.7%. Ba-doped perovskite solar cells showed the acceptable photovoltaic characteristics than Sr-doped perovskite solar cells. Ba dopant can partially replace the amount of lead in the perovskite solar cells, and it could be a potential candidate in the field of lead-free or lead-reduced perovskite energy materials.

  14. Fabrication of Semiconducting Methylammonium Lead Halide Perovskite Particles by Spray Technology

    Science.gov (United States)

    Ahmadian-Yazdi, Mohammad-Reza; Eslamian, Morteza

    2018-01-01

    In this "nano idea" paper, three concepts for the preparation of methylammonium lead halide perovskite particles are proposed, discussed, and tested. The first idea is based on the wet chemistry preparation of the perovskite particles, through the addition of the perovskite precursor solution to an anti-solvent to facilitate the precipitation of the perovskite particles in the solution. The second idea is based on the milling of a blend of the perovskite precursors in the dry form, in order to allow for the conversion of the precursors to the perovskite particles. The third idea is based on the atomization of the perovskite solution by a spray nozzle, introducing the spray droplets into a hot wall reactor, so as to prepare perovskite particles, using the droplet-to-particle spray approach (spray pyrolysis). Preliminary results show that the spray technology is the most successful method for the preparation of impurity-free perovskite particles and perovskite paste to deposit perovskite thin films. As a proof of concept, a perovskite solar cell with the paste prepared by the sprayed perovskite powder was successfully fabricated.

  15. Fabrication of Semiconducting Methylammonium Lead Halide Perovskite Particles by Spray Technology.

    Science.gov (United States)

    Ahmadian-Yazdi, Mohammad-Reza; Eslamian, Morteza

    2018-01-10

    In this "nano idea" paper, three concepts for the preparation of methylammonium lead halide perovskite particles are proposed, discussed, and tested. The first idea is based on the wet chemistry preparation of the perovskite particles, through the addition of the perovskite precursor solution to an anti-solvent to facilitate the precipitation of the perovskite particles in the solution. The second idea is based on the milling of a blend of the perovskite precursors in the dry form, in order to allow for the conversion of the precursors to the perovskite particles. The third idea is based on the atomization of the perovskite solution by a spray nozzle, introducing the spray droplets into a hot wall reactor, so as to prepare perovskite particles, using the droplet-to-particle spray approach (spray pyrolysis). Preliminary results show that the spray technology is the most successful method for the preparation of impurity-free perovskite particles and perovskite paste to deposit perovskite thin films. As a proof of concept, a perovskite solar cell with the paste prepared by the sprayed perovskite powder was successfully fabricated.

  16. Two-Photon Absorption in Organometallic Bromide Perovskites

    KAUST Repository

    Walters, Grant

    2015-07-21

    Organometallic trihalide perovskites are solution processed semiconductors that have made great strides in third generation thin film light harvesting and light emitting optoelectronic devices. Recently it has been demonstrated that large, high purity single crystals of these perovskites can be synthesized from the solution phase. These crystals’ large dimensions, clean bandgap, and solid-state order, have provided us with a suitable medium to observe and quantify two-photon absorption in perovskites. When CH3NH3PbBr3 single crystals are pumped with intense 800 nm light, we observe band-to-band photoluminescence at 572 nm, indicative of two-photon absorption. We report the nonlinear absorption coefficient of CH3NH3PbBr3 perovskites to be 8.6 cm GW-1 at 800 nm, comparable to epitaxial single crystal semiconductors of similar bandgap. We have leveraged this nonlinear process to electrically autocorrelate a 100 fs pulsed laser using a two-photon perovskite photodetector. This work demonstrates the viability of organometallic trihalide perovskites as a convenient and low-cost nonlinear absorber for applications in ultrafast photonics.

  17. Hybrid solar cells composed of perovskite and polymer photovoltaic structures

    Science.gov (United States)

    Phaometvarithorn, Apatsanan; Chuangchote, Surawut; Kumnorkaew, Pisist; Wootthikanokkhan, Jatuphorn

    2018-06-01

    Organic/inorganic lead halide perovskite solar cells have recently attracted much attention in photovoltaic research, due to the devices show promising ways to achieve high efficiencies. The perovskite devices with high efficiencies, however, are typically fabricated in tandem solar cell which is complicated. In this research work, we introduce a solar cell device with the combination of CH3NH3PbI3-xClx perovskite and bulk heterojunction PCDTBT:PC70BM polymer without any tandem structure. The new integrated perovskite/polymer hybrid structure of ITO/PEDOT:PSS/perovskite/PCDTBT:PC70BM/PC70BM/TiOx/Al provides higher power conversion efficiency (PCE) of devices compared with conventional perovskite cell structure. With the optimized PCDTBT:PC70BM thickness of ∼70 nm, the highest PCE of 11.67% is achieved. Variation of conducting donor polymers in this new structure is also preliminary demonstrated. This study provides an attractively innovative structure and a promising design for further development of the new-generation solar cells.

  18. Thermodynamic stability and kinetic dissolution of perovskite in natural waters

    International Nuclear Information System (INIS)

    Nesbitt, H.W.; Bancroft, G.M.; Fyfe, W.S.; Karkhanis, S.; Melling, P.; Nishijima, A.

    1981-01-01

    Ringwood and coworkers have recently proposed using titanates and zirconates as hosts for nuclear waste in the Synroc B process. Three minerals are used as hosts: perovskite (CaTiO 3 ), Ba-hollandite (BaAl 2 Ti 6 O 16 ), and zirconolite (CaZrTi 2 O 7 ). The Synroc philosophy relies heavily on geological and geochemical observations in selecting stable host minerals. Although it has been recognized that the Synroc minerals are not thermodynamically compatible with siliceous rocks, the minerals are considered to be thermodynamically stable in the presence of water, and it has been reported that these minerals are kinetically stable under high-temperature (up to 900 0 C) hydrothermal conditions. Detailed thermodynamic calculations and leach tests have been performed which demonstrate: first, that perovskite is thermodynamically unstable in all known natural waters; and second, that pervoskite leaches at a significant rate even at 100 0 C. Hydrothermal leach tests have been made on natural and synthetic perovskite and perovskite analogues between 100 0 C and 300 0 C. Weight losses and solution concentrations were monitored. The results reported previously in the literature also show that perovskite is kinetically unstable in the presence of common silicates. Our results show that perovskite may be no more stable than siliceous glasses, such as rhyolite, which have been studied previously. Geologic evidence from common alkaline rocks also indicates that hollandite and zirconolite probably will not survive in common rock matrices

  19. Two-Photon Absorption in Organometallic Bromide Perovskites

    KAUST Repository

    Walters, Grant; Sutherland, Brandon R; Hoogland, Sjoerd; Shi, Dong; Comin, Riccardo; Sellan, Daniel P.; Bakr, Osman; Sargent, Edward H.

    2015-01-01

    Organometallic trihalide perovskites are solution processed semiconductors that have made great strides in third generation thin film light harvesting and light emitting optoelectronic devices. Recently it has been demonstrated that large, high purity single crystals of these perovskites can be synthesized from the solution phase. These crystals’ large dimensions, clean bandgap, and solid-state order, have provided us with a suitable medium to observe and quantify two-photon absorption in perovskites. When CH3NH3PbBr3 single crystals are pumped with intense 800 nm light, we observe band-to-band photoluminescence at 572 nm, indicative of two-photon absorption. We report the nonlinear absorption coefficient of CH3NH3PbBr3 perovskites to be 8.6 cm GW-1 at 800 nm, comparable to epitaxial single crystal semiconductors of similar bandgap. We have leveraged this nonlinear process to electrically autocorrelate a 100 fs pulsed laser using a two-photon perovskite photodetector. This work demonstrates the viability of organometallic trihalide perovskites as a convenient and low-cost nonlinear absorber for applications in ultrafast photonics.

  20. Tracking the formation of methylammonium lead triiodide perovskite

    International Nuclear Information System (INIS)

    Liu, Lijia; McLeod, John A.; Wang, Rongbin; Shen, Pengfei; Duhm, Steffen

    2015-01-01

    The formation mechanism of perovskite methylammonium lead triiodide (CH 3 NH 3 PbI 3 ) was studied with in situ X-ray photoelectron spectroscopy (XPS) on successive depositions of thermally evaporated methylammonium iodide (CH 3 NH 3 I) on a lead iodide (PbI 2 ) film. This deposition method mimics the “two-step” synthesis method commonly used in device fabrication. We find that several competing processes occur during the formation of perovskite CH 3 NH 3 PbI 3 . Our most important finding is that during vapour deposition of CH 3 NH 3 I onto PbI 2 , at least two carbon species are present in the resulting material, while only one nitrogen species is present. This suggests that CH 3 NH 3 I can dissociate during the transition to a perovskite phase, and some of the resulting molecules can be incorporated into the perovskite. The effect of partial CH 3 NH 3 substitution with CH 3 was evaluated, and electronic structure calculations show that CH 3 defects would impact the photovoltaic performance in perovskite solar cells. The possibility that not all A sites in the APbI 3 perovskite are occupied by CH 3 NH 3 is therefore an important consideration when evaluating the performance of organometallic trihalide solar cells synthesized using typical approaches

  1. Study of transport properties of bodies with a perovskite structure: application to the MgSiO3 perovskite

    International Nuclear Information System (INIS)

    Kapusta, Benedicte

    1990-01-01

    After some recalls on transport in ionic solids (Nernst-Einstein relationship, variation of ionic conductivity, hybrid conduction, fast ionic conduction), this research thesis presents the physical properties of perovskites and more particularly the structure and stability of the MgSiO 3 perovskite: structure and elastic properties, electric conductivity and transport properties in compounds with a perovskite structure. Then, the author reports the experimental study of the KZnF 3 perovskite (a structural analogous of MgSiO 3 ): measurements of electric conductivity under pressure, measurements under atmospheric pressure, result discussion. The next part addresses the numerical simulation of MgSiO 3 : simulation techniques (generalities on molecular dynamics, model description), investigation of structural, elastic and thermodynamic properties, diffusion properties in quadratic phase [fr

  2. Designing pseudocubic perovskites with enhanced nanoscale polarization

    Energy Technology Data Exchange (ETDEWEB)

    Levin, I. [Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA; Laws, W. J. [Materials Measurement Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA; Wang, D. [Department of Materials Engineering, University of Sheffield, Sheffield S1 3JD, United Kingdom; Reaney, I. M. [Department of Materials Engineering, University of Sheffield, Sheffield S1 3JD, United Kingdom

    2017-11-20

    A crystal-chemical framework has been proposed for the design of pseudocubic perovskites with nanoscale ferroelectric order, and its applicability has been demonstrated using a series of representative solid solutions that combined ferroelectric (K0.5Bi0.5TiO3, BaTiO3, and PbTiO3) and antiferroelectric (Nd-substituted BiFeO3) end members. The pseudocubic structures obtained in these systems exhibited distortions that were coherent on a scale ranging from sub-nanometer to tens of nanometers, but, in all cases, the macroscopic distortion remained unresolvable even if using high-resolution X-ray powder diffraction. Different coherence lengths for the local atomic displacements account for the distinctly different dielectric, ferroelectric, and electromechanical properties exhibited by the samples. The guidelines identified provide a rationale for chemically tuning the coherence length to obtain the desired functional response.

  3. Ferroelastic Fingerprints in Methylammonium Lead Iodide Perovskite

    KAUST Repository

    Hermes, Ilka M.

    2016-02-12

    Methylammonium lead iodide (MAPbI3) perovskite materials show an outstanding performance in photovoltaic devices. However, certain material properties, especially the possible ferroic behavior, remain unclear. We observed distinct nanoscale periodic domains in the piezoresponse of MAPbI3(Cl) grains. The structure and the orientation of these striped domains indicate ferroelasticity as their origin. By correlating vertical and lateral piezoresponse force microscopy experiments performed at different sample orientations with x-ray diffraction, the preferred domain orientation was suggested to be the a1-a2-phase. The observation of these ferroelastic fingerprints appears to strongly depend on the film texture and thus the preparation route. The formation of the ferroelastic twin domains could be induced by internal strain during the cubic-tetragonal phase transition.

  4. Colour centre-free perovskite single crystals

    International Nuclear Information System (INIS)

    Petit, Pierre-Olivier; Petit, Johan; Goldner, Philippe; Viana, Bruno

    2009-01-01

    Yb 3+ :YAlO 3 (YAP) and Yb 3+ :GdAlO 3 (GAP) are interesting 1 μm high-power laser media thanks to their very good thermo-mechanical properties. However, as-grown perovskite single crystals exhibit colour centres. Parasitic thermal load generated by these centres is deleterious for high-power laser action and can lead to crystal damages. Moreover these defects decrease Yb 3+ lifetime. They are related to trapped holes on the oxygen network. In the present work, several schemes to remove colour centres are presented. Attention is focused on cerium codoping, thermal annealing under reducing atmosphere and growth of non-stoechiometric compounds.

  5. Properties and applications of perovskite proton conductors

    Directory of Open Access Journals (Sweden)

    Eduardo Caetano Camilo de Souza

    2010-09-01

    Full Text Available A brief overview is given of the main types and principles of solid-state proton conductors with perovskite structure. Their properties are summarized in terms of the defect chemistry, proton transport and chemical stability. A good understanding of these subjects allows the manufacturing of compounds with the desired electrical properties, for application in renewable and sustainable energy devices. A few trends and highlights of the scientific advances are given for some classes of protonic conductors. Recent results and future prospect about these compounds are also evaluated. The high proton conductivity of barium cerate and zirconate based electrolytes lately reported in the literature has taken these compounds to a highlight position among the most studied conductor ceramic materials.

  6. High annealing temperature induced rapid grain coarsening for efficient perovskite solar cells.

    Science.gov (United States)

    Cao, Xiaobing; Zhi, Lili; Jia, Yi; Li, Yahui; Cui, Xian; Zhao, Ke; Ci, Lijie; Ding, Kongxian; Wei, Jinquan

    2018-08-15

    Thermal annealing plays multiple roles in fabricating high quality perovskite films. Generally, it might result in large perovskite grains by elevating annealing temperature, but might also lead to decomposition of perovskite. Here, we study the effects of annealing temperature on the coarsening of perovskite grains in a temperature range from 100 to 250 °C, and find that the coarsening rate of the perovskite grain increase significantly with the annealing temperature. Compared with the perovskite films annealed at 100 °C, high quality perovskite films with large columnar grains are obtained by annealing perovskite precursor films at 250 °C for only 10 s. As a result, the power conversion efficiency of best solar cell increased from 12.35% to 16.35% due to its low recombination rate and high efficient charge transportation in solar cells. Copyright © 2018. Published by Elsevier Inc.

  7. Selective dissolution of halide perovskites as a step towards recycling solar cells.

    Science.gov (United States)

    Kim, Byeong Jo; Kim, Dong Hoe; Kwon, Seung Lee; Park, So Yeon; Li, Zhen; Zhu, Kai; Jung, Hyun Suk

    2016-05-23

    Most research on perovskite solar cells has focused on improving power-conversion efficiency and stability. However, if one could refurbish perovskite solar cells, their stability might not be a critical issue. From the perspective of cost effectiveness, if failed, perovskite solar cells could be collected and recycled; reuse of their gold electrodes and transparent conducting glasses could reduce the price per watt of perovskite photovoltaic modules. Herein, we present a simple and effective method for removing the perovskite layer and reusing the mesoporous TiO2-coated transparent conducting glass substrate via selective dissolution. We find that the perovskite layer can be easily decomposed in polar aprotic solvents because of the reaction between polar aprotic solvents and Pb(2+) cations. After 10 cycles of recycling, a mesoporous TiO2-coated transparent conducting glass substrate-based perovskite solar cell still shows a constant power-conversion efficiency, thereby demonstrating the possibility of recycling perovskite solar cells.

  8. New lithium-ion conducting perovskite oxides related to (Li, La)TiO3

    Indian Academy of Sciences (India)

    Unknown

    We describe the synthesis and lithium-ion conductivity of new perovskite-related oxides ... work on lithium-ion conducting perovskite oxides containing d0 cations. Keywords. ..... On the other hand, Nb/Ta compounds show a higher conductivity.

  9. Selective dissolution of halide perovskites as a step towards recycling solar cells

    Science.gov (United States)

    Kim, Byeong Jo; Kim, Dong Hoe; Kwon, Seung Lee; Park, So Yeon; Li, Zhen; Zhu, Kai; Jung, Hyun Suk

    2016-05-01

    Most research on perovskite solar cells has focused on improving power-conversion efficiency and stability. However, if one could refurbish perovskite solar cells, their stability might not be a critical issue. From the perspective of cost effectiveness, if failed, perovskite solar cells could be collected and recycled; reuse of their gold electrodes and transparent conducting glasses could reduce the price per watt of perovskite photovoltaic modules. Herein, we present a simple and effective method for removing the perovskite layer and reusing the mesoporous TiO2-coated transparent conducting glass substrate via selective dissolution. We find that the perovskite layer can be easily decomposed in polar aprotic solvents because of the reaction between polar aprotic solvents and Pb2+ cations. After 10 cycles of recycling, a mesoporous TiO2-coated transparent conducting glass substrate-based perovskite solar cell still shows a constant power-conversion efficiency, thereby demonstrating the possibility of recycling perovskite solar cells.

  10. Solar cells, structures including organometallic halide perovskite monocrystalline films, and methods of preparation thereof

    KAUST Repository

    Bakr, Osman; Peng, Wei; Wang, Lingfei

    2017-01-01

    Embodiments of the present disclosure provide for solar cells including an organometallic halide perovskite monocrystalline film (see fig. 1.1B), other devices including the organometallic halide perovskite monocrystalline film, methods of making

  11. Light-Responsive Ion-Redistribution-Induced Resistive Switching in Hybrid Perovskite Schottky Junctions

    KAUST Repository

    Guan, Xinwei; Hu, Weijin; Haque, Mohammed; Wei, Nini; Liu, Zhixiong; Chen, Aitian; Wu, Tao

    2017-01-01

    Hybrid Perovskites have emerged as a class of highly versatile functional materials with applications in solar cells, photodetectors, transistors, and lasers. Recently, there have also been reports on perovskite-based resistive switching (RS

  12. Growth and Characterization of PDMS-Stamped Halide Perovskite Single Microcrystals

    NARCIS (Netherlands)

    Khoram, P.; Brittman, S.; Dzik, W.I.; Reek, J.N.H.; Garneett, E.C.

    2016-01-01

    Recently, halide perovskites have attracted considerable attention for optoelectronic applications, but further progress in this field requires a thorough understanding of the fundamental properties of these materials. Studying perovskites in their single-crystalline form provides a model system for

  13. Ab initio study of domain structures in half-metallic CoTi{sub 1−x}Mn{sub x}Sb and thermoelectric CoTi{sub 1−x}Sc{sub x}Sb half-Heusler alloys

    Energy Technology Data Exchange (ETDEWEB)

    Miranda Mena, Joaquin, E-mail: joaquin.miranda@uni-bayreuth.de; Schoberth, Heiko G.; Gruhn, Thomas; Emmerich, Heike

    2015-11-25

    We present first-principles calculations of the electronic density of state, the structures in CoTi{sub 1−x}Sc{sub x}Sb and CoTi{sub 1−x}Mn{sub x}Sb. In addition for the latter we calculate magnetic moments. Systems with different stoichiometries are compared and low energy configurations are determined using a cluster expansion procedure. For all studied manganese concentrations, x > 0, CoTi{sub 1−x}Mn{sub x}Sb is half-metallic and magnetic, which make it interesting for spintronic applications. In contrast, with increasing scandium concentration, the band gap of CoTi{sub x}Sc{sub 1-x}Sb closes continuously, while the material changes from a semiconductor to a non-magnetic metal. For low Sc doping this material is well suited for thermoelectric applications. The electronic states close to the Fermi energy are strongly influenced by the distribution of Ti and Mn (or Ti and Sc). This has important consequences for the usage of materials in application fields like spintronics and thermoelectrics. In general, a phase separation of the alloys into a Ti rich and a Ti poor phase is energetically favored. Using mean field theory we create a phase diagram that shows the coexistence and the spinodal region. A spontaneous demixing can be used for the creation of nanodomains within the material. In the case of CoTi{sub 1−x}Sc{sub x}Sb, the resulting reduced lattice thermal conductivity is beneficial for thermoelectric applications, while in CoTi{sub 1−x}Mn{sub x}Sb the nanodomains are detrimental for polarization.

  14. Phase transition in metastable perovskite Pb(AlNb)0,5O3

    International Nuclear Information System (INIS)

    Zhabko, T.E.; Olekhnovich, N.M.; Shilin, A.D.

    1987-01-01

    Dielectric properties of metastable perovskite Pb(AlNb) 0.5 O 3 and X-ray temperature investigations of both perovskite and pyrochlore modifications of the given compound are studied. Samples with the perovskite structure are prepared from the pyrochlorephase at 4-5 GPa pressure and 1170-1270 K. Ferroelectric phase transition is shown to occur in the metastable perovskite phase Pb(AlNb) 0.5 O 3 at 170 K

  15. Recent Advances in Interface Engineering for Planar Heterojunction Perovskite Solar Cells

    Directory of Open Access Journals (Sweden)

    Wei Yin

    2016-06-01

    Full Text Available Organic-inorganic hybrid perovskite solar cells are considered as one of the most promising next-generation solar cells due to their advantages of low-cost precursors, high power conversion efficiency (PCE and easy of processing. In the past few years, the PCEs have climbed from a few to over 20% for perovskite solar cells. Recent developments demonstrate that perovskite exhibits ambipolar semiconducting characteristics, which allows for the construction of planar heterojunction (PHJ perovskite solar cells. PHJ perovskite solar cells can avoid the use of high-temperature sintered mesoporous metal oxides, enabling simple processing and the fabrication of flexible and tandem perovskite solar cells. In planar heterojunction materials, hole/electron transport layers are introduced between a perovskite film and the anode/cathode. The hole and electron transporting layers are expected to enhance exciton separation, charge transportation and collection. Further, the supporting layer for the perovskite film not only plays an important role in energy-level alignment, but also affects perovskite film morphology, which have a great effect on device performance. In addition, interfacial layers also affect device stability. In this review, recent progress in interfacial engineering for PHJ perovskite solar cells will be reviewed, especially with the molecular interfacial materials. The supporting interfacial layers for the optimization of perovskite films will be systematically reviewed. Finally, the challenges remaining in perovskite solar cells research will be discussed.

  16. Solar cells, structures including organometallic halide perovskite monocrystalline films, and methods of preparation thereof

    KAUST Repository

    Bakr, Osman M.

    2017-03-02

    Embodiments of the present disclosure provide for solar cells including an organometallic halide perovskite monocrystalline film (see fig. 1.1B), other devices including the organometallic halide perovskite monocrystalline film, methods of making organometallic halide perovskite monocrystalline film, and the like.

  17. Computational study on oxynitride perovskites for CO_2 photoreduction

    International Nuclear Information System (INIS)

    Hafez, Ahmed M.; Zedan, Abdallah F.; AlQaradawi, Siham Y.; Salem, Noha M.; Allam, Nageh K.

    2016-01-01

    Highlights: • Oxynitride perovskites are investigated for photoelectrochemical CO_2 reduction. • They have small electron and hole effective masses, rendering higher mobility. • The effect of cation size on the band gap is investigated and discussed. • W-doping allowed the selection of specific CO_2 reduction products. - Abstract: The photocatalytic conversion of CO_2 into chemical fuels is an attractive route for recycling this greenhouse gas. However, the large scale application of such approach is limited by the low selectivity and activity of the currently used photocatalysts. Using first principles calculations, we report on the selection of optimum oxynitride perovskites as photocatalysts for photoelectrochemical CO_2 reduction. The results revealed six perovskites that perfectly straddle the carbon dioxide redox potential; namely, BaTaO_2N, SrTaO_2N, CaTaO_2N, LaTiO_2N, BaNbO_2N, and SrNbO_2N. The electronic structure and the effective mass of the selected candidates are discussed in details, the partial and total density of states illustrated the orbital hybridization and the contribution of each element in the valence and conduction band minima. The effect of cation size in the ABO_2N perovskites on the band gap is investigated and discussed. The optical properties of the selected perovskites are calculated to account for their photoactivity. Moreover, the effect of W doping on improving the selectivity of perovskites toward specific hydrocarbon product (methane) is discussed in details. This study reveals the promising optical and structural properties of oxynitride perovskite candidates for CO_2 photoreduction.

  18. Overcoming the Photovoltage Plateau in Large Bandgap Perovskite Photovoltaics.

    Science.gov (United States)

    Rajagopal, Adharsh; Stoddard, Ryan J; Jo, Sae Byeok; Hillhouse, Hugh W; Jen, Alex K-Y

    2018-05-09

    Development of large bandgap (1.80-1.85 eV E g ) perovskite is crucial for perovskite-perovskite tandem solar cells. However, the performance of 1.80-1.85 eV E g perovskite solar cells (PVKSCs) are significantly lagging their counterparts in the 1.60-1.75 eV E g range. This is because the photovoltage ( V oc ) does not proportionally increase with E g due to lower optoelectronic quality of conventional (MA,FA,Cs)Pb(I,Br) 3 and results in a photovoltage plateau ( V oc limited to 80% of the theoretical limit for ∼1.8 eV E g ). Here, we incorporate phenylethylammonium (PEA) in a mixed-halide perovskite composition to solve the inherent material-level challenges in 1.80-1.85 eV E g perovskites. The amount of PEA incorporation governs the topography and optoelectronic properties of resultant films. Detailed structural and spectroscopic characterization reveal the characteristic trends in crystalline size, orientation, and charge carrier recombination dynamics and rationalize the origin of improved material quality with higher luminescence. With careful interface optimization, the improved material characteristics were translated to devices and V oc values of 1.30-1.35 V were achieved, which correspond to 85-87% of the theoretical limit. Using an optimal amount of PEA incorporation to balance the increase in V oc and the decrease in charge collection, a highest power conversion efficiency of 12.2% was realized. Our results clearly overcome the photovoltage plateau in the 1.80-1.85 eV E g range and represent the highest V oc achieved for mixed-halide PVKSCs. This study provides widely translatable insights, an important breakthrough, and a promising platform for next-generation perovskite tandems.

  19. Planar-Structure Perovskite Solar Cells with Efficiency beyond 21.

    Science.gov (United States)

    Jiang, Qi; Chu, Zema; Wang, Pengyang; Yang, Xiaolei; Liu, Heng; Wang, Ye; Yin, Zhigang; Wu, Jinliang; Zhang, Xingwang; You, Jingbi

    2017-12-01

    Low temperature solution processed planar-structure perovskite solar cells gain great attention recently, while their power conversions are still lower than that of high temperature mesoporous counterpart. Previous reports are mainly focused on perovskite morphology control and interface engineering to improve performance. Here, this study systematically investigates the effect of precise stoichiometry, especially the PbI 2 contents on device performance including efficiency, hysteresis and stability. This study finds that a moderate residual of PbI 2 can deliver stable and high efficiency of solar cells without hysteresis, while too much residual PbI 2 will lead to serious hysteresis and poor transit stability. Solar cells with the efficiencies of 21.6% in small size (0.0737 cm 2 ) and 20.1% in large size (1 cm 2 ) with moderate residual PbI 2 in perovskite layer are obtained. The certificated efficiency for small size shows the efficiency of 20.9%, which is the highest efficiency ever recorded in planar-structure perovskite solar cells, showing the planar-structure perovskite solar cells are very promising. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. A Direct Bandgap Copper-Antimony Halide Perovskite.

    Science.gov (United States)

    Vargas, Brenda; Ramos, Estrella; Pérez-Gutiérrez, Enrique; Alonso, Juan Carlos; Solis-Ibarra, Diego

    2017-07-12

    Since the establishment of perovskite solar cells (PSCs), there has been an intense search for alternative materials to replace lead and improve their stability toward moisture and light. As single-metal perovskite structures have yielded unsatisfactory performances, an alternative is the use of double perovskites that incorporate a combination of metals. To this day, only a handful of these compounds have been synthesized, but most of them have indirect bandgaps and/or do not have bandgaps energies well-suited for photovoltaic applications. Here we report the synthesis and characterization of a unique mixed metal ⟨111⟩-oriented layered perovskite, Cs 4 CuSb 2 Cl 12 (1), that incorporates Cu 2+ and Sb 3+ into layers that are three octahedra thick (n = 3). In addition to being made of abundant and nontoxic elements, we show that this material behaves as a semiconductor with a direct bandgap of 1.0 eV and its conductivity is 1 order of magnitude greater than that of MAPbI 3 (MA = methylammonium). Furthermore, 1 has high photo- and thermal-stability and is tolerant to humidity. We conclude that 1 is a promising material for photovoltaic applications and represents a new type of layered perovskite structure that incorporates metals in 2+ and 3+ oxidation states, thus significantly widening the possible combinations of metals to replace lead in PSCs.

  1. Decreasing the electronic confinement in layered perovskites through intercalation.

    Science.gov (United States)

    Smith, Matthew D; Pedesseau, Laurent; Kepenekian, Mikaël; Smith, Ian C; Katan, Claudine; Even, Jacky; Karunadasa, Hemamala I

    2017-03-01

    We show that post-synthetic small-molecule intercalation can significantly reduce the electronic confinement of 2D hybrid perovskites. Using a combined experimental and theoretical approach, we explain structural, optical, and electronic effects of intercalating highly polarizable molecules in layered perovskites designed to stabilize the intercalants. Polarizable molecules in the organic layers substantially alter the optical and electronic properties of the inorganic layers. By calculating the spatially resolved dielectric profiles of the organic and inorganic layers within the hybrid structure, we show that the intercalants afford organic layers that are more polarizable than the inorganic layers. This strategy reduces the confinement of excitons generated in the inorganic layers and affords the lowest exciton binding energy for an n = 1 perovskite of which we are aware. We also demonstrate a method for computationally evaluating the exciton's binding energy by solving the Bethe-Salpeter equation for the exciton, which includes an ab initio determination of the material's dielectric profile across organic and inorganic layers. This new semi-empirical method goes beyond the imprecise phenomenological approximation of abrupt dielectric-constant changes at the organic-inorganic interfaces. This work shows that incorporation of polarizable molecules in the organic layers, through intercalation or covalent attachment, is a viable strategy for tuning 2D perovskites towards mimicking the reduced electronic confinement and isotropic light absorption of 3D perovskites while maintaining the greater synthetic tunability of the layered architecture.

  2. Exciton Dynamics of 2D Hybrid Perovskite Nanocrystal

    Science.gov (United States)

    Guo, Rui; Zhu, Zhuan; Boulesbaa, Abdelaziz; Venkatesan, Swaminathan; Xiao, Kai; Bao, Jiming; Yao, Yan; Li, Wenzhi

    Organic-inorganic hybrid perovskites have emerged as promising materials for applications in photovoltaic and optoelectronic devices. Among the perovskites, two dimensional (2D) perovskites are of great interests due to their remarkable optical and electrical properties as well as the flexibility of material selection for the organic and inorganic moieties. In this study, we demonstrate the solution-phase growth of large square-shaped single-crystalline 2D hybrid perovskites of (C6H5C2H4 NH3) 2 PbBr4 with a few unit cells thickness. Compared to the bulk crystal, a band gap shift and new photoluminescence (PL) peak are observed from the hybrid perovskite sheets. Color of the 2D crystals can be tuned by adjusting the sheet thickness. Pump-probe spectroscopy is used to investigate the exciton dynamics and exhibits a biexponential decay with an amplitude-weighted lifetime of 16.7 ps. Such high-quality (C6H5C2H4 NH3) 2 PbBr4 sheets are expected to have high PL quantum efficiency which can be adopted for light-emitting devices. National Science Foundation (Grant No. CMMI-1334417 and DMR-1506640).

  3. LSFM perovskites as cathodes for the electrochemical reduction of NO

    DEFF Research Database (Denmark)

    Kammer Hansen, K.; Skou, E.M.

    2005-01-01

    Six La0.6Sr0.4Fe1-xMnO3-delta (x=0.0, 0.2, 0.4, 0.6, 0.8, 1.0) perovskite compounds have been synthesised by the citric-acid route. The perovskites have been characterised by powder XRD and are shown to belong to the hexagonal crystal system. The perovskites are also evaluated by TG...... degrees C on a ceria based electrolyte. Only La0.6Sr0.4Fe0.8Mn0.2O3-delta (LSFM020) and La0.6Sr0.4FeO3-delta (LSFM000) show significant activity for the reduction of NO. This can probably be related to the high redox capacity of these compounds. The activity of the perovskites for the reduction of oxygen...... increases systematically with increasing iron content. The selectivity of the perovskites towards the reduction of NO with regard to the reduction of O-2 is highest at the lowest temperatures. (c) 2004 Published by Elsevier B.V....

  4. Effect of Perovskite Film Preparation on Performance of Solar Cells

    Directory of Open Access Journals (Sweden)

    Yaxian Pei

    2016-01-01

    Full Text Available For the perovskite solar cells (PSCs, the performance of the PSCs has become the focus of the research by improving the crystallization and morphology of the perovskite absorption layer. In this thesis, based on the structure of mesoporous perovskite solar cells (MPSCs, we designed the experiments to improve the photovoltaic performance of the PSCs by improved processing technique, which mainly includes the following two aspects. Before spin-coating PbI2 solution, we control the substrate temperature to modify the crystal quality and morphology of perovskite films. On the other hand, before annealing, we keep PbI2 films for the different drying time at room temperature to optimize films morphology. In our trials, it was found that the substrate temperature is more important in determining the photovoltaic performance than drying time. These results indicate that the crystallization and morphology of perovskite films affect the absorption intensity and obviously influence the short circuit current density of MPSCs. Utilizing films prepared by mentioning two methods, MPSCs with maximum power conversion efficiency of over 4% were fabricated for the active area of 0.5 × 0.5 cm2.

  5. Magnetoresistance and magnetic properties of the double perovskites

    International Nuclear Information System (INIS)

    Philipp, J.B.; Majewski, P.; Resinger, D.; Gepraegs, S; Opel, M.; Reb, A.; Alff, L.; Gross, R.

    2004-01-01

    The magnetic double perovskite materials of composition A 2 BB'O 6 with A an alkaline earth ion and B and B' a magnetic and non-magnetic transition metal or lanthanide ions, respectively, have attracted considerable attention due to their interesting magnetic properties ranging from antiferromagnetism to geometrically frustrated spin systems and ferromagnetism. With respect to application in spin electronics, the ferromagnetic double perovskites with BB' = CrW, CrRe, FeMo or FeRe and A = Ca, Ba, Sr are highly interesting due to their in most cases high Curie temperatures well above room temperature and their half-magnetic behaviour. Here, we summarize the structural, magnetotransport, magnetic and optical properties of the ferromagnetic double perovskites and discuss the underlying physics. In particular, we discuss the impact of the steric effects resulting in a distorted perovskite structure, doping effects obtained by a partial replacing of the divalent alkaline earth ions on the A site by a trivalent lanthanide as well as B/B' cationic disorder on the Curie temperature T C , the saturation magnetization and the magnetotransport properties. Our results support the presence of a kinetic energy driven mechanism in the ferromagnetic double perovskites, where ferromagnetism is stabilised by a hybridization of states of the non-magnetic B'- site positioned in between the high spin B-sites. (author)

  6. DFT study on the crystal, electronic and magnetic structures of tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe) via GGA and GGA + U

    Science.gov (United States)

    Saad, H.-E.; Musa, M.; Elhag, Ahmed

    2018-06-01

    In this paper, we study the crystal, electronic and magnetic structures of three tantalum based double perovskite oxides Ba2MTaO6 (M = Cr, Mn, Fe). All calculations were performed using the full-potential linear augmented plane-wave (PF-LAPW) method based on the first-principles density functional theory (DFT). For the exchange correlation potential, the generalized gradient approximation (GGA) and GGA plus on-site Coulomb parameter (GGA + U) were employed. The structural optimization reveals that the three compounds are stable in cubic structure (space group Fm-3m; tilt system a0a0a0). The band structure, density of states (DOS), charge density and spin magnetic moments were calculated and analyzed in details. By analysis the band structure and DOS, Ba2MTaO6 exhibits an insulating behavior (M = Cr, Fe) and a half-metallic (HM) nature (M = Mn). GGA + U method yields quite accurate results for the band-gap (Eg) as compared with GGA. We found that all three compounds have stable ferromagnetic (FM) ground state within GGA and GGA + U calculations. The M3+ (3d) ions contribute the majority in the total spin magnetic-moments, while, the empty T5+ (5d) ions carry very small induced magnetic moment via the M (3d)-O (2p)-Ta (5d) hybridization.

  7. Quantum mechanical studies of complex ferroelectric perovskites

    Science.gov (United States)

    Ramer, Nicholas John

    In many electronic device applications, there is a need to interconvert electrical energy and other types of energy. Ferroelectric materials, which possess a voltage-dependent polarization, can enable this energy conversion process. Because of the broad interest in ferroelectric materials for these devices, there is a critical research effort, both experimental and theoretical, to understand these materials and aid in the development of materials with improved properties. This thesis presents detailed quantum mechanical investigations of the behavior of a complex ferroelectric perovskite under applied stress. In particular, we have chosen to study the solid solution PbZr1-xTix O3 (PZT). Since the study of ferroelectricity involves understanding both its structural and electronic signatures in materials, it has necessitated the development of a novel theoretical technique which improves the accuracy of the pseudopotentials used in our density functional theory calculations as well as a new method for constructing three-dimensional atomistic responses to small amounts of external stress. To examine the material's behavior under larger amounts of stress, we have studied the behavior of a composition of PZT lying near a structural phase boundary. On either side of the phase boundary, the material is characterized by a different polarization direction and may easily be switched between phases by applying external stress. In addition to stress-induced phase transitions, most ferroelectric materials also have composition dependent phase boundaries. Since different compositions of PZT would require increased computational effort, we have formulated an improved virtual crystal approach that makes tractable the study of the entire composition range. Using this method, we have been able to show for the first time via first-principles calculations, a composition dependent phase transition in a ferroelectric material. This thesis has accomplished three important goals: new

  8. Perovskite oxide SrTiO3 as an efficient electron transporter for hybrid perovskite solar cells

    KAUST Repository

    Bera, Ashok

    2014-12-11

    In this work, we explored perovskite oxide SrTiO3 (STO) for the first time as the electron-transporting layer in organolead trihalide perovskite solar cells. The steady-state photoluminescence (PL) quenching and transient absorption experiments revealed efficient photoelectron transfer from CH3NH3PbI3-xClx to STO. Perovskite solar cells with meso-STO exhibit an open circuit voltage of 1.01 V, which is 25% higher than the value of 0.81 V achieved in the control device with the conventional meso-TiO2. In addition, an increase of 17% in the fill factor was achieved by tailoring the thickness of the meso-STO layer. We found that the application of STO leads to uniform perovskite layers with large grains and complete surface coverage, leading to a high shunt resistance and improved performance. These findings suggest STO as a competitive candidate as electron transport material in organometal perovskite solar cells.

  9. Paintable Carbon-Based Perovskite Solar Cells with Engineered Perovskite/Carbon Interface Using Carbon Nanotubes Dripping Method.

    Science.gov (United States)

    Ryu, Jaehoon; Lee, Kisu; Yun, Juyoung; Yu, Haejun; Lee, Jungsup; Jang, Jyongsik

    2017-10-01

    Paintable carbon electrode-based perovskite solar cells (PSCs) are of particular interest due to their material and fabrication process costs, as well as their moisture stability. However, printing the carbon paste on the perovskite layer limits the quality of the interface between the perovskite layer and carbon electrode. Herein, an attempt to enhance the performance of the paintable carbon-based PSCs is made using a modified solvent dripping method that involves dripping of the carbon nanotubes (CNTs), which is dispersed in chlorobenzene solution. This method allows CNTs to penetrate into both the perovskite film and carbon electrode, facilitating fast hole transport between the two layers. Furthermore, this method is results in increased open circuit voltage (V oc ) and fill factor (FF), providing better contact at the perovskite/carbon interfaces. The best devices made with CNT dripping show 13.57% power conversion efficiency and hysteresis-free performance. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Perovskite oxide SrTiO3 as an efficient electron transporter for hybrid perovskite solar cells

    KAUST Repository

    Bera, Ashok; Wu, Kewei; Sheikh, Arif D.; Alarousu, Erkki; Mohammed, Omar F.; Wu, Tao

    2014-01-01

    In this work, we explored perovskite oxide SrTiO3 (STO) for the first time as the electron-transporting layer in organolead trihalide perovskite solar cells. The steady-state photoluminescence (PL) quenching and transient absorption experiments revealed efficient photoelectron transfer from CH3NH3PbI3-xClx to STO. Perovskite solar cells with meso-STO exhibit an open circuit voltage of 1.01 V, which is 25% higher than the value of 0.81 V achieved in the control device with the conventional meso-TiO2. In addition, an increase of 17% in the fill factor was achieved by tailoring the thickness of the meso-STO layer. We found that the application of STO leads to uniform perovskite layers with large grains and complete surface coverage, leading to a high shunt resistance and improved performance. These findings suggest STO as a competitive candidate as electron transport material in organometal perovskite solar cells.

  11. Symmetry mismatch-driven perpendicular magnetic anisotropy for perovskite/brownmillerite heterostructures.

    Science.gov (United States)

    Zhang, Jing; Zhong, Zhicheng; Guan, Xiangxiang; Shen, Xi; Zhang, Jine; Han, Furong; Zhang, Hui; Zhang, Hongrui; Yan, Xi; Zhang, Qinghua; Gu, Lin; Hu, Fengxia; Yu, Richeng; Shen, Baogen; Sun, Jirong

    2018-05-15

    Grouping different transition metal oxides together by interface engineering is an important route toward emergent phenomenon. While most of the previous works focused on the interface effects in perovskite/perovskite heterostructures, here we reported on a symmetry mismatch-driven spin reorientation toward perpendicular magnetic anisotropy in perovskite/brownmillerite heterostructures, which is scarcely seen in tensile perovskite/perovskite heterostructures. We show that alternately stacking perovskite La 2/3 Sr 1/3 MnO 3 and brownmillerite LaCoO 2.5 causes a strong interface reconstruction due to symmetry discontinuity at interface: neighboring MnO 6 octahedra and CoO 4 tetrahedra at the perovskite/brownmillerite interface cooperatively relax in a manner that is unavailable for perovskite/perovskite interface, leading to distinct orbital reconstructions and thus the perpendicular magnetic anisotropy. Moreover, the perpendicular magnetic anisotropy is robust, with an anisotropy constant two orders of magnitude greater than the in-plane anisotropy of the perovskite/perovskite interface. The present work demonstrates the great potential of symmetry engineering in designing artificial materials on demand.

  12. Fast Postmoisture Treatment of Luminescent Perovskite Films for Efficient Light-Emitting Diodes.

    Science.gov (United States)

    Wang, Haoran; Li, Xiaomin; Yuan, Mingjian; Yang, Xuyong

    2018-04-01

    Despite the recent advances in the performance of perovskite light-emitting diodes (PeLEDs), the effects of water on the perovskite emissive layer and its electroluminescence are still unclear, even though it has been previously demonstrated that moisture has a significant impact on the quality of perovskite films in the fabrication process of perovskite solar cells and is a prerequisite for obtaining high-performance PeLEDs. Here, the effects of postmoisture on the luminescent CH 3 NH 3 PbBr 3 (MAPbBr 3 ) perovskite films are systematically investigated. It is found that postmoisture treatment can efficiently control the morphology and growth of perovskite films and only a fast moisture exposure at a 60% high relative humidity results in significantly improved crystallinity, carrier lifetime, and photoluminescence quantum yield of perovskite films. With the optimized moisture-treated perovskite films, a high-performance PeLED is fabricated, exhibiting a maximum current efficiency of 20.4 cd A -1 , which is an almost 20-fold enhancement when compared with perovskite films without moisture treatment. The results provide valuable insights into the moisture-assisted growth of luminescent perovskite films and will aid in the development of high-performance perovskite light-emitting devices. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Organic-Inorganic Perovskites: Structural Versatility for Functional Materials Design.

    Science.gov (United States)

    Saparov, Bayrammurad; Mitzi, David B

    2016-04-13

    Although known since the late 19th century, organic-inorganic perovskites have recently received extraordinary research community attention because of their unique physical properties, which make them promising candidates for application in photovoltaic (PV) and related optoelectronic devices. This review will explore beyond the current focus on three-dimensional (3-D) lead(II) halide perovskites, to highlight the great chemical flexibility and outstanding potential of the broader class of 3-D and lower dimensional organic-based perovskite family for electronic, optical, and energy-based applications as well as fundamental research. The concept of a multifunctional organic-inorganic hybrid, in which the organic and inorganic structural components provide intentional, unique, and hopefully synergistic features to the compound, represents an important contemporary target.

  14. Atomically thin two-dimensional organic-inorganic hybrid perovskites

    Science.gov (United States)

    Dou, Letian; Wong, Andrew B.; Yu, Yi; Lai, Minliang; Kornienko, Nikolay; Eaton, Samuel W.; Fu, Anthony; Bischak, Connor G.; Ma, Jie; Ding, Tina; Ginsberg, Naomi S.; Wang, Lin-Wang; Alivisatos, A. Paul; Yang, Peidong

    2015-09-01

    Organic-inorganic hybrid perovskites, which have proved to be promising semiconductor materials for photovoltaic applications, have been made into atomically thin two-dimensional (2D) sheets. We report the solution-phase growth of single- and few-unit-cell-thick single-crystalline 2D hybrid perovskites of (C4H9NH3)2PbBr4 with well-defined square shape and large size. In contrast to other 2D materials, the hybrid perovskite sheets exhibit an unusual structural relaxation, and this structural change leads to a band gap shift as compared to the bulk crystal. The high-quality 2D crystals exhibit efficient photoluminescence, and color tuning could be achieved by changing sheet thickness as well as composition via the synthesis of related materials.

  15. Intrinsic white-light emission from layered hybrid perovskites.

    Science.gov (United States)

    Dohner, Emma R; Jaffe, Adam; Bradshaw, Liam R; Karunadasa, Hemamala I

    2014-09-24

    We report on the second family of layered perovskite white-light emitters with improved photoluminescence quantum efficiencies (PLQEs). Upon near-ultraviolet excitation, two new Pb-Cl and Pb-Br perovskites emit broadband "cold" and "warm" white light, respectively, with high color rendition. Emission from large, single crystals indicates an origin from the bulk material and not surface defect sites. The Pb-Br perovskite has a PLQE of 9%, which is undiminished after 3 months of continuous irradiation. Our mechanistic studies indicate that the emission has contributions from strong electron-phonon coupling in a deformable lattice and from a distribution of intrinsic trap states. These hybrids provide a tunable platform for combining the facile processability of organic materials with the structural definition of crystalline, inorganic solids.

  16. Solution-Phase Synthesis of Cesium Lead Halide Perovskite Nanowires.

    Science.gov (United States)

    Zhang, Dandan; Eaton, Samuel W; Yu, Yi; Dou, Letian; Yang, Peidong

    2015-07-29

    Halide perovskites have attracted much attention over the past 5 years as a promising class of materials for optoelectronic applications. However, compared to hybrid organic-inorganic perovskites, the study of their pure inorganic counterparts, like cesium lead halides (CsPbX3), lags far behind. Here, a catalyst-free, solution-phase synthesis of CsPbX3 nanowires (NWs) is reported. These NWs are single-crystalline, with uniform growth direction, and crystallize in the orthorhombic phase. Both CsPbBr3 and CsPbI3 are photoluminescence active, with composition-dependent temperature and self-trapping behavior. These NWs with a well-defined morphology could serve as an ideal platform for the investigation of fundamental properties and the development of future applications in nanoscale optoelectronic devices based on all-inorganic perovskites.

  17. Silver copper fluoride: A novel perovskite cathode for lithium batteries

    Science.gov (United States)

    Tong, Wei; Amatucci, Glenn G.

    2017-09-01

    An electrochemically active nanostructured silver copper fluoride (SCF) perovskite, AgCuF3, was synthesized via a mechanochemical reaction between AgF and CuF2 precursors. Phase composition and electrochemical properties of the SCF perovskites produced under various synthetic parameters were studied. The optimum SCF perovskite sample exhibited an appreciable electrochemical performance through the use of conductive carbon matrix in a primary lithium half cell. A high specific capacity of 270 mAh g-1 was achieved at a cutoff voltage of 2 V with 190 mAh g-1 above 3 V, leading to a total volumetric energy density of 3666 Wh L-1 at >3 V and 4848 Wh L-1 at >2 V.

  18. Perovskite solid electrolytes: Structure, transport properties and fuel cell applications

    DEFF Research Database (Denmark)

    Bonanos, N.; Knight, K.S.; Ellis, B.

    1995-01-01

    Doped barium cerate perovskites, first investigated by Iwahara and co-workers, have ionic conductivities of the order of 20 mS/cm at 800 degrees C making them attractive as fuel cell electrolytes for this temperature region. They have been used to construct laboratory scale fuel cells, which...... vapour transfer in a cell in which the perovskite is exposed to wet hydrogen on both sides. The evolution of transport properties with temperature is discussed in relation to structure. Neutron diffraction studies of doped and undoped barium cerate are reported, revealing a series of phase transitions...... between ambient temperature and 1000 degrees C. The available literature on chemical stability of cerate perovskites to reduction and attack by carbon dioxide is reviewed in brief....

  19. Conformal Organohalide Perovskites Enable Lasing on Spherical Resonators

    KAUST Repository

    Sutherland, Brandon R.

    2014-10-28

    © 2014 American Chemical Society. Conformal integration of semiconductor gain media is broadly important in on-chip optical communication technology. Here we deploy atomic layer deposition to create conformally deposited organohalide perovskites-an attractive semiconducting gain medium-with the goal of achieving coherent light emission on spherical optical cavities. We demonstrate the high quality of perovskite gain media fabricated with this method, achieving optical gain in the nanosecond pulse regime with a threshold for amplified spontaneous emission of 65 ± 8 μJ cm-2. Through variable stripe length measurements, we report a net modal gain of 125 ± 22 cm-1 and a gain bandwidth of 50 ± 14 meV. Leveraging the high quality of the gain medium, we conformally coat silica microspheres with perovskite to form whispering gallery mode optical cavities and achieve lasing.

  20. Local Polar Fluctuations in Lead Halide Perovskite Crystals

    Science.gov (United States)

    Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z.; Egger, David A.; Hull, Trevor; Stoumpos, Constantinos C.; Zheng, Fan; Heinz, Tony F.; Kronik, Leeor; Kanatzidis, Mercouri G.; Owen, Jonathan S.; Rappe, Andrew M.; Pimenta, Marcos A.; Brus, Louis E.

    2017-03-01

    Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine low-frequency Raman scattering with first-principles molecular dynamics (MD) to study the fundamental nature of these local polar fluctuations. Our observations of a strong central peak in the cubic phase of both hybrid (CH3 NH3 PbBr3 ) and all-inorganic (CsPbBr3 ) lead-halide perovskites show that anharmonic, local polar fluctuations are intrinsic to the general lead-halide perovskite structure, and not unique to the dipolar organic cation. MD simulations indicate that head-to-head Cs motion coupled to Br face expansion, occurring on a few hundred femtosecond time scale, drives the local polar fluctuations in CsPbBr3 .

  1. Local Polar Fluctuations in Lead Halide Perovskite Crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z.; Egger, David A.; Hull, Trevor; Stoumpos, Constantinos C.; Zheng, Fan; Heinz, Tony F.; Kronik, Leeor; Kanatzidis, Mercouri G.; Owen, Jonathan S.; Rappe, Andrew M.; Pimenta, Marcos A.; Brus, Louis E.

    2017-03-01

    Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine low-frequency Raman scattering with first-principles molecular dynamics (MD) to study the fundamental nature of these local polar fluctuations. Our observations of a strong central peak in the cubic phase of both hybrid (CH3NH3PbBr3) and all-inorganic (CsPbBr3) leadhalide perovskites show that anharmonic, local polar fluctuations are intrinsic to the general lead-halide perovskite structure, and not unique to the dipolar organic cation. MD simulations indicate that head-tohead Cs motion coupled to Br face expansion, occurring on a few hundred femtosecond time scale, drives the local polar fluctuations in CsPbBr3.

  2. Research progress on organic-inorganic halide perovskite materials and solar cells

    Science.gov (United States)

    Ono, Luis K.; Qi, Yabing

    2018-03-01

    Owing to the intensive research efforts across the world since 2009, perovskite solar cell power conversion efficiencies (PCEs) are now comparable or even better than several other photovoltaic (PV) technologies. In this topical review article, we review recent progress in the field of organic-inorganic halide perovskite materials and solar cells. We associate these achievements with the fundamental knowledge gained in the perovskite research. The major recent advances in the fundamental perovskite material and solar cell research are highlighted, including the current efforts in visualizing the dynamical processes (in operando) taking place within a perovskite solar cell under operating conditions. We also discuss the existing technological challenges. Based on a survey of recently published works, we point out that to move the perovskite PV technology forward towards the next step of commercialization, what perovskite PV technology need the most in the coming next few years is not only further PCE enhancements, but also up-scaling, stability, and lead-toxicity.

  3. Ultrasmooth Perovskite Film via Mixed Anti-Solvent Strategy with Improved Efficiency.

    Science.gov (United States)

    Yu, Yu; Yang, Songwang; Lei, Lei; Cao, Qipeng; Shao, Jun; Zhang, Sheng; Liu, Yan

    2017-02-01

    Most antisolvents employed in previous research were miscible with perovskite precursor solution. They always led to fast formation of perovskite even if the intermediate stage existed, which was not beneficial to obtain high quality perovskite films and made the formation process less controllable. In this work, a novel ethyl ether/n-hexane mixed antisolvent (MAS) was used to achieve high nucleation density and slow down the formation process of perovskite, producing films with improved orientation of grains and ultrasmooth surfaces. These high quality films exhibited efficient charge transport at the interface of perovskite/hole transport material and perovskite solar cells based on these films showed greatly improved performance with the best power conversion efficiency of 17.08%. This work also proposed a selection principle of MAS and showed that solvent engineering by designing the mixed antisolvent system can lead to the fabrication of high-performance perovskite solar cells.

  4. Studies of Fe-Co based perovskite cathodes with different A-site cations

    DEFF Research Database (Denmark)

    Kammer Hansen, K.

    2006-01-01

    Iron-cobalt based perovskite cathodes with different A-site cations ((Ln(0.6)Sr(0.4))(0.99)Fe0.8Co0.2O3-delta, where Ln is La, Pr, Sm or Gd) have been synthesised, characterised by a powder XRD, dilatometry, 4-point DC conductivity measurements, and electrochemical impedance spectroscopy (EIS......) on cone shaped electrodes. In addition to this scanning electron microscopy (SEM) was used to characterise the bars. XRD revealed that only the La-containing perovskite was hexagonal. The Pr and Sm perovskites were orthorhombic. The gadolinium-based perovskite was a two phase system consisting...... of an orthorhombic and a cubic perovskite phase. The thermal expansion coefficient (TEC) increased systematically with a decrease in the size of the A-site cation until the gadoliniurn-containing perovskite where the TEC decreases abruptly. The total electric conductivity was the highest for the La-based perovskite...

  5. Excitonic Effects in Methylammonium Lead Halide Perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Beard, Matthew C [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Chen, Xihan [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Lu, Haipeng [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yang, Ye [National Renewable Energy Laboratory (NREL), Golden, CO (United States)

    2018-05-01

    The exciton binding energy in methylammonium lead iodide (MAPbI3) is about 10 meV, around 1/3 of the available thermal energy (kBT ~ 26 meV) at room temperature. Thus, exciton populations are not stable at room temperature at moderate photoexcited carrier densities. However, excitonic resonances dominate the absorption onset. Furthermore, these resonances determine the transient absorbance and transient reflectance spectra. The exciton binding energy is a reflection of the Coulomb interaction energy between photoexcited electrons and holes. As such, it serves as a marker for the strength of electron/hole interactions and impacts a variety of phenomena, such as, absorption, radiative recombination, and Auger recombination. In this Perspective, we discuss the role of excitons and excitonic resonances in the optical properties of lead-halide perovskite semiconductors. Finally, we discuss how the strong light-matter interactions induce an optical stark effect splitting the doubly spin degenerate ground exciton states and are easily observed at room temperature.

  6. A hybrid organic-inorganic perovskite dataset

    Science.gov (United States)

    Kim, Chiho; Huan, Tran Doan; Krishnan, Sridevi; Ramprasad, Rampi

    2017-05-01

    Hybrid organic-inorganic perovskites (HOIPs) have been attracting a great deal of attention due to their versatility of electronic properties and fabrication methods. We prepare a dataset of 1,346 HOIPs, which features 16 organic cations, 3 group-IV cations and 4 halide anions. Using a combination of an atomic structure search method and density functional theory calculations, the optimized structures, the bandgap, the dielectric constant, and the relative energies of the HOIPs are uniformly prepared and validated by comparing with relevant experimental and/or theoretical data. We make the dataset available at Dryad Digital Repository, NoMaD Repository, and Khazana Repository (http://khazana.uconn.edu/), hoping that it could be useful for future data-mining efforts that can explore possible structure-property relationships and phenomenological models. Progressive extension of the dataset is expected as new organic cations become appropriate within the HOIP framework, and as additional properties are calculated for the new compounds found.

  7. Topological Oxide Insulator in Cubic Perovskite Structure

    Science.gov (United States)

    Jin, Hosub; Rhim, Sonny H.; Im, Jino; Freeman, Arthur J.

    2013-01-01

    The emergence of topologically protected conducting states with the chiral spin texture is the most prominent feature at the surface of topological insulators. On the application side, large band gap and high resistivity to distinguish surface from bulk degrees of freedom should be guaranteed for the full usage of the surface states. Here, we suggest that the oxide cubic perovskite YBiO3, more than just an oxide, defines itself as a new three-dimensional topological insulator exhibiting both a large bulk band gap and a high resistivity. Based on first-principles calculations varying the spin-orbit coupling strength, the non-trivial band topology of YBiO3 is investigated, where the spin-orbit coupling of the Bi 6p orbital plays a crucial role. Taking the exquisite synthesis techniques in oxide electronics into account, YBiO3 can also be used to provide various interface configurations hosting exotic topological phenomena combined with other quantum phases. PMID:23575973

  8. Perovskite Solar Cells: Potentials, Challenges, and Opportunities

    Directory of Open Access Journals (Sweden)

    Muhammad Imran Ahmed

    2015-01-01

    Full Text Available Heralded as a major scientific breakthrough of 2013, organic/inorganic lead halide perovskite solar cells have ushered in a new era of renewed efforts at increasing the efficiency and lowering the cost of solar energy. As a potential game changer in the mix of technologies for alternate energy, it has emerged from a modest beginning in 2012 to efficiencies being claimed at 20.1% in a span of just two years. This remarkable progress, encouraging at one end, also points to the possibility that the potential may still be far from being fully realized. With greater insight into the photophysics involved and optimization of materials and methods, this technology stands to match or even exceed the efficiencies for single crystal silicon solar cells. With thin film solution processability, applicability to flexible substrates, and being free of liquid electrolyte, this technology combines the benefits of Dye Sensitized Solar Cells (DSSCs, Organic Photovoltaics (OPVs, and thin film solar cells. In this review we present a brief historic perspective to this development, take a cognizance of the current state of the art, and highlight challenges and the opportunities.

  9. Tracking the formation of methylammonium lead triiodide perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Lijia, E-mail: ljliu@suda.edu.cn, E-mail: jmcleod@suda.edu.cn; McLeod, John A., E-mail: ljliu@suda.edu.cn, E-mail: jmcleod@suda.edu.cn; Wang, Rongbin; Shen, Pengfei; Duhm, Steffen [Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices, Institute of Functional Nano and Soft Materials (FUNSOM), Soochow University, 199 Ren' ai Road, Suzhou, Jiangsu 215123 (China)

    2015-08-10

    The formation mechanism of perovskite methylammonium lead triiodide (CH{sub 3}NH{sub 3}PbI{sub 3}) was studied with in situ X-ray photoelectron spectroscopy (XPS) on successive depositions of thermally evaporated methylammonium iodide (CH{sub 3}NH{sub 3}I) on a lead iodide (PbI{sub 2}) film. This deposition method mimics the “two-step” synthesis method commonly used in device fabrication. We find that several competing processes occur during the formation of perovskite CH{sub 3}NH{sub 3}PbI{sub 3}. Our most important finding is that during vapour deposition of CH{sub 3}NH{sub 3}I onto PbI{sub 2}, at least two carbon species are present in the resulting material, while only one nitrogen species is present. This suggests that CH{sub 3}NH{sub 3}I can dissociate during the transition to a perovskite phase, and some of the resulting molecules can be incorporated into the perovskite. The effect of partial CH{sub 3}NH{sub 3} substitution with CH{sub 3} was evaluated, and electronic structure calculations show that CH{sub 3} defects would impact the photovoltaic performance in perovskite solar cells. The possibility that not all A sites in the APbI{sub 3} perovskite are occupied by CH{sub 3}NH{sub 3} is therefore an important consideration when evaluating the performance of organometallic trihalide solar cells synthesized using typical approaches.

  10. Perovskite solar cells for roll-to-roll fabrication

    Directory of Open Access Journals (Sweden)

    Uddin Ashraf

    2017-01-01

    Full Text Available Perovskite solar cell (PSCs is considered as the game changer in emerging photovoltaics technology. The highest certified efficiency is 22% with high temperature processed (∼500 °C TiO2 based electron transport layer (ETL. High temperature process is a rudimentary hindrance towards roll-to-roll processing of PSCs on flexible substrates. Low temperature solution process (<150 °C ZnO based ETL is one of the most promising candidate for large scale roll-to-roll fabrication of cells as it has nearly identical electron affinity (4.2 eV of TiO2. The mixed organic perovskite (MA0.6FA0.4PbI3 devices with Al doped ZnO (AZO ETL demonstrate average cell efficiency over 16%, which is the highest ever reported efficiency for this device configuration. The energy level alignment and related interfacial charge transport dynamics at the interface of ZnO and perovskite films and the adjacent charge transport layers are investigated. Significantly improved device stability, hysteresis free device photocurrent have been observed in MA0.6FA0.4PbI3 cells. A systematic electrochemical impedance spectroscopy, frequency dependent capacitance spectra, surface morphology and topography characterization have been conducted to understand the role of interfacial electronic properties between perovskite and neighbouring layers in perovskite device. A standardized degradation study, interfacial electronic property and capacitive spectra analysis of aged device, have been measured to understand the enhanced device stability in mixed MA0.6FA0.4PbI3 cells. Slow perovskite material decomposition rate and augmented device lifetime with AZO based devices have been found to be correlated with the more hydrophobic and acidic nature of AZO surface compared to pristine ZnO film.

  11. Ab initio study of double perovskites Ba{sub 2}DySbO{sub 6}

    Energy Technology Data Exchange (ETDEWEB)

    Jha, Dhiraj Kumar; Mandal, Golak; Singh, B. K. [Department of Physics, T.M. Bhagalpur University, Bhagalpur, Bihar 812007 (India); Ray, Chandan [Department of Applied Physics & Ballistics, F. M. University, Balasore, Odisha, 756019 (India); Himanshu, A. K., E-mail: akh@vecc.gov.in [Nanostructured & Advanced Material Laboratory, Variable Energy Cyclotron Centre, 1/AF, Bidhannagar, Saltlake, Kolkata-700064 (India); Kumar, Uday [Department of Physical Sciences, IISER Kolkata, Mohanpur Campus, Mohanpur, West Bengal (India); Choudhary, B. K. [Department of Physics, Ranchi University, Jharkhand-834001 (India)

    2016-05-23

    First principle study of the electronic band structure of Ba2DySbO{sub 6} synthesied by the solid state reaction technique have been performed within the framework of density function theory using WIEN2K. It has been shown in the absence of electron-electron interaction (U=0), BaDySO{sub 6} behaves like a half-metal. Even in the presence of DFT+U, electron-electron interaction via the Hubbard term (from U = 0, 2.72e -7.02 eV), it still shows half metals.

  12. Ab initio study of double perovskites Ba_2DySbO_6

    International Nuclear Information System (INIS)

    Jha, Dhiraj Kumar; Mandal, Golak; Singh, B. K.; Ray, Chandan; Himanshu, A. K.; Kumar, Uday; Choudhary, B. K.

    2016-01-01

    First principle study of the electronic band structure of Ba2DySbO_6 synthesied by the solid state reaction technique have been performed within the framework of density function theory using WIEN2K. It has been shown in the absence of electron-electron interaction (U=0), BaDySO_6 behaves like a half-metal. Even in the presence of DFT+U, electron-electron interaction via the Hubbard term (from U = 0, 2.72e -7.02 eV), it still shows half metals.

  13. Methods for producing single crystal mixed halide perovskites

    Science.gov (United States)

    Zhu, Kai; Zhao, Yixin

    2017-07-11

    An aspect of the present invention is a method that includes contacting a metal halide and a first alkylammonium halide in a solvent to form a solution and maintaining the solution at a first temperature, resulting in the formation of at least one alkylammonium halide perovskite crystal, where the metal halide includes a first halogen and a metal, the first alkylammonium halide includes the first halogen, the at least one alkylammonium halide perovskite crystal includes the metal and the first halogen, and the first temperature is above about 21.degree. C.

  14. Single Crystals of Organolead Halide Perovskites: Growth, Characterization, and Applications

    KAUST Repository

    Peng, Wei

    2017-04-01

    With the soaring advancement of organolead halide perovskite solar cells rising from a power conversion efficiency of merely 3% to more than 22% shortly in five years, researchers’ interests on this big material family have been greatly spurred. So far, both in-depth studies on the fundamental properties of organolead halide perovskites and their extended applications such as photodetectors, light emitting diodes, and lasing have been intensively reported. The great successes have been ascribed to various superior properties of organolead halide hybrid perovskites such as long carrier lifetimes, high carrier mobility, and solution-processable high quality thin films, as will be discussed in Chapter 1. Notably, most of these studies have been limited to their polycrystalline thin films. Single crystals, as a counter form of polycrystals, have no grain boundaries and higher crystallinity, and thus less defects. These characteristics gift single crystals with superior optical, electrical, and mechanical properties, which will be discussed in Chapter 2. For example, organolead halide perovskite single crystals have been reported with much longer carrier lifetimes and higher carrier mobilities, which are especially intriguing for optoelectronic applications. Besides their superior optoelectronic properties, organolead halide perovskites have shown large composition versatility, especially their organic components, which can be controlled to effectively adjust their crystal structures and further fundamental properties. Single crystals are an ideal platform for such composition-structure-property study since a uniform structure with homogeneous compositions and without distraction from grain boundaries as well as excess defects can provide unambiguously information of material properties. As a major part of work of this dissertation, explorative work on the composition-structure-property study of organic-cation-alloyed organolead halide perovskites using their single

  15. Ultrafast time-resolved spectroscopy of lead halide perovskite films

    Science.gov (United States)

    Idowu, Mopelola A.; Yau, Sung H.; Varnavski, Oleg; Goodson, Theodore

    2015-09-01

    Recently, lead halide perovskites which are organic-inorganic hybrid structures, have been discovered to be highly efficient as light absorbers. Herein, we show the investigation of the excited state dynamics and emission properties of non-stoichiometric precursor formed lead halide perovskites grown by interdiffusion method using steady-state and time-resolved spectroscopic measurements. The influence of the different ratios of the non-stoichiometric precursor solution was examined. The observed photoluminescence properties were correlated with the femtosecond transient absorption measurements.

  16. Vibrational spectroscopy on protons and deuterons in proton conducting perovskites

    DEFF Research Database (Denmark)

    Glerup, M.; Poulsen, F.W.; Berg, R.W.

    2002-01-01

    A short review of IR-spectroscopy on protons in perovskite structure oxides is given. The nature of possible proton sites, libration and combination tones and degree of hydrogen bonding is emphasised. Three new spectroscopic experiments and/or interpretations are presented. An IR-microscopy exper......A short review of IR-spectroscopy on protons in perovskite structure oxides is given. The nature of possible proton sites, libration and combination tones and degree of hydrogen bonding is emphasised. Three new spectroscopic experiments and/or interpretations are presented. An IR...

  17. The Effect of Al on the Compressibility of Silicate Perovskite

    Science.gov (United States)

    Walter, M. J.; Kubo, A.; Yoshino, T.; Koga, K. T.; Ohishi, Y.

    2003-12-01

    Experimental data on compressibility of aluminous silicate perovskite show widely disparate results. Several studies show that Al causes a dramatic increase in compressibility1-3, while another study indicates a mild decrease in compressibility4. Here we report new results for the effect of Al on the room-temperature compressibility of perovskite using in situ X-ray diffraction in the diamond anvil cell from 30 to 100 GPa. We studied compressibility of perovskite in the system MgSiO3-Al2O3 in compositions with 0 to 25 mol% Al. Perovskite was synthesized from starting glasses using laser-heating in the DAC, with KBr as a pressure medium. Diffraction patterns were obtained using monochromatic radiation and an imaging plate detector at beamline BL10XU, SPring8, Japan. Addition of Al into the perovskite structure causes systematic increases in orthorhombic distortion and unit cell volume at ambient conditions (V0). Compression of the perovskite unit cell is anisotropic, with the a axis about 25% and 3% more compressive than the b and c axes, respectively. The magnitude of orthorhombic distortion increases with pressure, but aluminous perovskite remains stable to at least 100 GPa. Our results show that Al causes only a mild increase in compressibility, with the bulk modulus (K0) decreasing at a rate of 0.7 GPa/0.01 XAl. This increase in compressibility is consistent with recent ab initio calculations if Al mixes into both the 6- and 8-coordinated sites by coupled substitution5, where 2 Al3+ = Mg2+ + Si4+. Our results together with those of [4] indicate that this substitution mechanism predominates throughout the lower mantle. Previous mineralogic models indicating the upper and lower mantle are compositionally similar in terms of major elements remain effectively unchanged because solution of 5 mol% Al into perovskite has a minor effect on density. 1. Zhang & Weidner (1999). Science 284, 782-784. 2. Kubo et al. (2000) Proc. Jap. Acad. 76B, 103-107. 3. Daniel et al

  18. Stable perovskite solar cells by surface modification with surfactant molecules

    Energy Technology Data Exchange (ETDEWEB)

    Holanda, Matheus Serra de; Nogueira, Ana Flavia, E-mail: mholandabsb@outlook.com [Universidade Estadual de Campinas (UNICAMP), SP (Brazil). Instituto de Quimica

    2016-07-01

    Full text: Surface modification on organic-inorganic perovskite films using dodecylammonium chloride was done to improve the stability of the material over the air moisture, which is considered extremely harmful to these materials and complicates their application on solar cell technology. Perovskite CH{sub 3}NH{sub 3}PbI{sub 3} was prepared by single step method using a solution containing PbI{sub 2} and CH{sub 3}NH{sub 3}I on DMF:DMSO (2:1) on a concentration of 0.88 mol L{sup -1}. The film was deposited over a planar film of TiO{sub 2}, previously deposited over FTO glass, by using spin-casting method. 25 μL of the solution was spread over the substrate which was turned at 4000 RPM for 45 s. In the last 10 s, 800 μL of monochlorobenzene was dropped. The film was submitted to a thermal treatment so the conversion of the perovskite could be completed. After the thermal treatment, the modifier was spin coated over the perovskite film from 5 and 10 mg mL{sup -1} solutions of the dodecylammonium chloride in chloroform. The perovskite films were characterized by SEM, XRD and UV-Vis spectroscopy. SEM images have shown that the modifiers agglomerate and they cover the perovskite film, forming a protection layer. XRD and UV-Vis carried out after the film preparation, 7 and 15 days after the deposition. The first results show that the protection layer is able to avoid degradation of the perovskite film. Photovoltaic devices were prepared by depositing Spiro-OMeTAD as HTM layer and gold as electrode. It was observed that the increase on the thickness of the surfactant layer causes a decrease on the short-circuit current density (JSC), which is expected since is starts to act like an insulating layer. This effect is also the cause of the reduction of the fill factor (FF). More experiments need to be carried out to improve the solar cells devices, but the present data has shown the potential of the method developed, which uses easy access surfactants and a simple

  19. Perovskite Solar Cells and Devices at EPFL Valais Wallis.

    Science.gov (United States)

    Nazeeruddin, Mohammad Khaja

    2016-09-22

    Stability required! Perovskite solar cells have emerged as one of the most exciting fields of research, owing to their impressive rise in power conversion efficiency surpassing 22% in six short years of research. Current research is focused on ways to improve stability of perovskite-based devices, a key characteristic required to bring this technology from the lab into the market. In this Editorial, guest editor Prof. Mohammad Khaja Nazeeruddin describes the context of this Special Issue, and summarizes the work being performed in his research group toward this low-cost near-future photovoltaic technology. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Stable perovskite solar cells by surface modification with surfactant molecules

    International Nuclear Information System (INIS)

    Holanda, Matheus Serra de; Nogueira, Ana Flavia

    2016-01-01

    Full text: Surface modification on organic-inorganic perovskite films using dodecylammonium chloride was done to improve the stability of the material over the air moisture, which is considered extremely harmful to these materials and complicates their application on solar cell technology. Perovskite CH 3 NH 3 PbI 3 was prepared by single step method using a solution containing PbI 2 and CH 3 NH 3 I on DMF:DMSO (2:1) on a concentration of 0.88 mol L -1 . The film was deposited over a planar film of TiO 2 , previously deposited over FTO glass, by using spin-casting method. 25 μL of the solution was spread over the substrate which was turned at 4000 RPM for 45 s. In the last 10 s, 800 μL of monochlorobenzene was dropped. The film was submitted to a thermal treatment so the conversion of the perovskite could be completed. After the thermal treatment, the modifier was spin coated over the perovskite film from 5 and 10 mg mL -1 solutions of the dodecylammonium chloride in chloroform. The perovskite films were characterized by SEM, XRD and UV-Vis spectroscopy. SEM images have shown that the modifiers agglomerate and they cover the perovskite film, forming a protection layer. XRD and UV-Vis carried out after the film preparation, 7 and 15 days after the deposition. The first results show that the protection layer is able to avoid degradation of the perovskite film. Photovoltaic devices were prepared by depositing Spiro-OMeTAD as HTM layer and gold as electrode. It was observed that the increase on the thickness of the surfactant layer causes a decrease on the short-circuit current density (JSC), which is expected since is starts to act like an insulating layer. This effect is also the cause of the reduction of the fill factor (FF). More experiments need to be carried out to improve the solar cells devices, but the present data has shown the potential of the method developed, which uses easy access surfactants and a simple preparation method to improve the stability of

  1. Upscaling of Perovskite Solar Cells: Fully Ambient Roll Processing of Flexible Perovskite Solar Cells with Printed Back Electrodes

    DEFF Research Database (Denmark)

    Schmidt, Thomas Mikael; Larsen-Olsen, Thue Trofod; Carlé, Jon Eggert

    2015-01-01

    A scaling effort on perovskite solar cells is presented where the device manufacture is progressed onto fl exible substrates using scalable techniques such as slot-die roll coating under ambient conditions. The printing of the back electrode using both carbon and silver is essential to the scaling...... effort. Both normal and inverted device geometries are explored and it is found that the formation of the correct morphology for the perovskite layer depends heavily on the surface upon which it is coated and this has signifi cant implications for manufacture. The time it takes to form the desired layer...... morphology falls in the range of 5–45 min depending on the perovskite precursor, where the former timescale is compatible with mass production and the latter is best suited for laboratory work. A signifi cant loss in solar cell performance of around 50% is found when progressing to using a fully scalable...

  2. Photoluminescence properties of perovskite multilayer thin films

    Energy Technology Data Exchange (ETDEWEB)

    Macario, Leilane Roberta; Longo, Elson, E-mail: leilanemacario@gmail.com [Universidade Federal de Sao Carlos (UFSCar), SP (Brazil); Mazzo, Tatiana Martelli [Universidade Federal de Sao Paulo (UNIFESP), SP (Brazil); Bouquet, Valerie; Deputier, Stephanie; Ollivier, Sophie; Guilloux-Viry, Maryline [Universite de Rennes (France)

    2016-07-01

    Full text: The knowledge of the optical properties of thin films is important in many scientific, technological and industrial applications of thin films such as photoconductivity, solar energy, photography, and numerous other applications [1]. In this study, perovskite type oxides were grown by pulsed laser deposition [2] in order to obtain thin films with applicable optical properties. The LaNiO{sub 3} (LN), BaTiO{sub 3} (BT) and KNbO{sub 3} (KNb) targets were prepared by solid-state reaction. The X-ray Diffraction revealed the presence of the desired phases, containing the elements of interest in the targets and in the thin films that were produced. The LN, BT and KNb thin films were polycrystalline and the corresponding diffraction peaks were indexed in the with JCPDS cards n. 00-033-0711, n. 00-005-0626, and n. 00-009-0156, respectively. The multilayers films were polycrystalline. The majority of the micrographs obtained by scanning electron microscopy presented films with a thickness from 100 to 400 nm. The photoluminescent (PL) emission spectra of thin films show different broad bands that occupies large region of the visible spectrum, ranging from about 300-350 to 600-650 nm of the electromagnetic spectrum. The PL emission is associated with the order-disorder structural, even small structural changes can modify the interactions between electronic states. The structural disorder results in formation of new energy levels in the forbidden region. The proximity or distance of these new energy levels formed in relation to valence band and to the conduction band results in PL spectra located at higher or lower energies. These interactions change the electronic states which can be influenced by defects, particularly the interface defects between the layers of the thin films. The presence of defects results in changes in the broad band matrix intensity and in displacement of the PL emission maximum. (author)

  3. Enhancement of photoresponse property of perovskite solar cell by aluminium chloride (AlCl3)

    Science.gov (United States)

    Ghosh, S. S.; Sil, A.

    2018-05-01

    The fabrication of a three layer solar cell device is a new area of research. The formation of perovskite phase is evident from x-ray diffraction and its particle size is observed by microstructural analysis. A thin layer of gold coating over the device increases the surface conductivity. Direct contact between a SnCl2 or AlCl3 based perovskite with the gold coating increases the durability of the film but decreases the hole transport properties due to absence of an organic hole transport material. The absorbance spectroscopy analysis gives characteristic peaks showing the evidence of ITO, TiO2 (rutile) and Sn2+ complexes present in the Sn-perovskite film or Al3+ complexes present within the Al-perovskite cell. The desired absorbance near 550 nm due to Al3+ complexes causes a much higher flow of current on illumination and thus is also evidenced by the presence of comparatively high intensity PL spectra in the Al-perovskite system which occurred due to free exciton formation near band edge excitation. The fill factor of the devices is estimated as ∼0.83 and ∼0.65 for Sn-perovskite and Al-perovskite devices respectively. The PCE values of Sn-perovskite and Al-perovskite devices are calculated 0.39% and 0.96% respectively, which establish Al-perovskite film as a useful component for future solar cell device manufacturing.

  4. Quantum Dots in Two-Dimensional Perovskite Matrices for Efficient Near-Infrared Light Emission

    KAUST Repository

    Yang, Zhenyu

    2017-03-13

    Quantum-dot-in-perovskite solids are excellent candidates for infrared light-emitting applications. The first generation of dot-in-perovskite light-emitting diodes (LEDs) has shown bright infrared electroluminescence with tunable emission wavelength; however, their performance has been limited by degradation of the active layer at practical operating voltages. This arises from the instability of the three-dimensional (3D) organolead halide perovskite matrix. Herein we report the first dot-in-perovskite solids that employ two-dimensional (2D) perovskites as the matrix. 2D perovskite passivation is achieved via an in situ alkylammonium/alkylamine substitution carried out during the quantum dot (QD) ligand exchange process. This single-step film preparation process enables deposition of the QD/perovskite active layers with thicknesses of 40 nm, over seven times thinner than the first-generation dot-in-perovskite thin films that relied on a multistep synthesis. The dot-in-perovskite film roughness improved from 31 nm for the first-generation films to 3 nm for films as a result of this new approach. The best devices exhibit external quantum efficiency peaks exceeding 2% and radiances of ∼1 W sr–1 m–2, with an improved breakdown voltage up to 7.5 V. Compared to first-generation dot-in-perovskites, this new process reduces materials consumptions 10-fold and represents a promising step toward manufacturable devices.

  5. Quantum Dots in Two-Dimensional Perovskite Matrices for Efficient Near-Infrared Light Emission

    KAUST Repository

    Yang, Zhenyu; Voznyy, Oleksandr; Walters, Grant; Fan, James Z.; Liu, Min; Kinge, Sachin; Hoogland, Sjoerd; Sargent, Edward H.

    2017-01-01

    Quantum-dot-in-perovskite solids are excellent candidates for infrared light-emitting applications. The first generation of dot-in-perovskite light-emitting diodes (LEDs) has shown bright infrared electroluminescence with tunable emission wavelength; however, their performance has been limited by degradation of the active layer at practical operating voltages. This arises from the instability of the three-dimensional (3D) organolead halide perovskite matrix. Herein we report the first dot-in-perovskite solids that employ two-dimensional (2D) perovskites as the matrix. 2D perovskite passivation is achieved via an in situ alkylammonium/alkylamine substitution carried out during the quantum dot (QD) ligand exchange process. This single-step film preparation process enables deposition of the QD/perovskite active layers with thicknesses of 40 nm, over seven times thinner than the first-generation dot-in-perovskite thin films that relied on a multistep synthesis. The dot-in-perovskite film roughness improved from 31 nm for the first-generation films to 3 nm for films as a result of this new approach. The best devices exhibit external quantum efficiency peaks exceeding 2% and radiances of ∼1 W sr–1 m–2, with an improved breakdown voltage up to 7.5 V. Compared to first-generation dot-in-perovskites, this new process reduces materials consumptions 10-fold and represents a promising step toward manufacturable devices.

  6. Low-Dimensional Organic-Inorganic Halide Perovskite: Structure, Properties, and Applications.

    Science.gov (United States)

    Misra, Ravi K; Cohen, Bat-El; Iagher, Lior; Etgar, Lioz

    2017-10-09

    Three-dimensional (3 D) perovskite has attracted a lot of attention owing to its success in photovoltaic (PV) solar cells. However, one of its major crucial issues lies in its stability, which has limited its commercialization. An important property of organic-inorganic perovskite is the possibility of forming a layered material by using long organic cations that do not fit into the octahedral cage. These long organic cations act as a "barrier" that "caps" 3 D perovskite to form the layered material. Controlling the number of perovskite layers could provide a confined structure with chemical and physical properties that are different from those of 3 D perovskite. This opens up a whole new batch of interesting materials with huge potential for optoelectronic applications. This Minireview presents the synthesis, properties, and structural orientation of low-dimensional perovskite. It also discusses the progress of low-dimensional perovskite in PV solar cells, which, to date, have performance comparable to that of 3 D perovskite but with enhanced stability. Finally, the use of low-dimensional perovskite in light-emitting diodes (LEDs) and photodetectors is discussed. The low-dimensional perovskites are promising candidates for LED devices, mainly because of their high radiative recombination as a result of the confined low-dimensional quantum well. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Fabrication of single phase 2D homologous perovskite microplates by mechanical exfoliation

    Science.gov (United States)

    Li, Junze; Wang, Jun; Zhang, Yingjun; Wang, Haizhen; Lin, Gaoming; Xiong, Xuan; Zhou, Weihang; Luo, Hongmei; Li, Dehui

    2018-04-01

    The two-dimensional (2D) Ruddlesden-Popper type perovskites have attracted intensive interest for their great environmental stability and various potential optoelectronic applications. Fundamental understanding of the photophysical and electronic properties of the 2D perovskites with pure single phase is essential for improving the performance of the optoelectronic devices and designing devices with new architectures. Investigating the optical and electronic properties of these materials with pure single phase is required to obtain pure single phase 2D perovskites. Here, we report on an alternative approach to fabricate (C4H9NH3)2(CH3NH3) n-1Pb n I3n+1 microplates with pure single n-number perovskite phase for n  >  2 by mechanical exfoliation. Micro-photoluminescence and absorption spectroscopy studies reveal that the as-synthesized 2D perovskite plates for n  >  2 are comprised by dominant n-number phase and small inclusions of hybrid perovskite phases with different n values, which is supported by excitation power dependent photoluminescence. By mechanical exfoliation method, 2D perovskite microplates with the thickness of around 20 nm are obtained, which surprisingly have single n-number perovskite phase for n  =  2-5. In addition, we have demonstrated that the exfoliated 2D perovskite microplates can be integrated with other 2D layered materials such as boron nitride, and are able to be transferred to prefabricated electrodes for photodetections. Our studies not only provide a strategy to prepare 2D perovskites with a single n-number perovskite phase allowing us to extract the basic optical and electronic parameters of pure phase perovskites, but also demonstrate the possibility to integrate the 2D perovskites with other 2D layered materials to extend the device’s functionalities.

  8. Dielectric properties of hybrid perovskites and drift-diffusion modeling of perovskite cells

    Science.gov (United States)

    Pedesseau, L.; Kepenekian, M.; Sapori, D.; Huang, Y.; Rolland, A.; Beck, A.; Cornet, C.; Durand, O.; Wang, S.; Katan, C.; Even, J.

    2016-03-01

    A method based on DFT is used to obtained dielectric profiles. The high frequency Ɛ∞(z) and the static Ɛs(z) dielectric profiles are compared for 3D, 2D-3D and 2D Hybrid Organic Perovskites (HOP). A dielectric confinement is observed for the 2D materials between the high dielectric constant of the inorganic part and the low dielectric constant of the organic part. The effect of the ionic contribution on the dielectric constant is also shown. The quantum and dielectric confinements of 3D HOP nanoplatelets are then reported. Finally, a numerical simulation based on the SILVACO code of a HOP based solar cell is proposed for various permittivity of MAPbI3.

  9. Electrical and Optical Properties of Nanosized Perovskite-type La ...

    African Journals Online (AJOL)

    Electrical and Optical Properties of Nanosized Perovskite-type La 0.5 Ca 0.5 MO 3 (M=Co,Ni) ... In addition, the TEM images show that the average particle size of ... of both compounds decreases exponentially by increasing the temperature.

  10. Field-emission from quantum-dot-in-perovskite solids.

    Science.gov (United States)

    García de Arquer, F Pelayo; Gong, Xiwen; Sabatini, Randy P; Liu, Min; Kim, Gi-Hwan; Sutherland, Brandon R; Voznyy, Oleksandr; Xu, Jixian; Pang, Yuangjie; Hoogland, Sjoerd; Sinton, David; Sargent, Edward

    2017-03-24

    Quantum dot and well architectures are attractive for infrared optoelectronics, and have led to the realization of compelling light sensors. However, they require well-defined passivated interfaces and rapid charge transport, and this has restricted their efficient implementation to costly vacuum-epitaxially grown semiconductors. Here we report solution-processed, sensitive infrared field-emission photodetectors. Using quantum-dots-in-perovskite, we demonstrate the extraction of photocarriers via field emission, followed by the recirculation of photogenerated carriers. We use in operando ultrafast transient spectroscopy to sense bias-dependent photoemission and recapture in field-emission devices. The resultant photodiodes exploit the superior electronic transport properties of organometal halide perovskites, the quantum-size-tuned absorption of the colloidal quantum dots and their matched interface. These field-emission quantum-dot-in-perovskite photodiodes extend the perovskite response into the short-wavelength infrared and achieve measured specific detectivities that exceed 10 12 Jones. The results pave the way towards novel functional photonic devices with applications in photovoltaics and light emission.

  11. Composite perovskite materials, methods of making, and methods of use

    KAUST Repository

    Yu, Weili; Amassian, Aram

    2017-01-01

    Embodiments of the present disclosure provide materials, devices and systems including a composite of halide perovskite single crystals and nanotubes, and the like. Embodiments of the composite can be used in devices such as detectors, solar panels, transistors, sensors, and the like.

  12. Extraordinary Interfacial Stitching between Single All-Inorganic Perovskite Nanocrystals

    NARCIS (Netherlands)

    Gomez, Leyre; Lin, Junhao; De Weerd, Chris; Poirier, Lucas; Boehme, Simon C.; Von Hauff, Elizabeth; Fujiwara, Yasufumi; Suenaga, Kazutomo; Gregorkiewicz, Tom

    2018-01-01

    All-inorganic cesium lead halide perovskite nanocrystals are extensively studied because of their outstanding optoelectronic properties. Being of a cubic shape and typically featuring a narrow size distribution, CsPbX3 (X = Cl, Br, and I) nanocrystals are the ideal starting material for the

  13. Multifunctional MgO Layer in Perovskite Solar Cells.

    Science.gov (United States)

    Guo, Xudong; Dong, Haopeng; Li, Wenzhe; Li, Nan; Wang, Liduo

    2015-06-08

    A multifunctional magnesium oxide (MgO) layer was successfully introduced into perovskite solar cells (PSCs) to enhance their performance. MgO was coated onto the surface of mesoporous TiO(2) by the decomposition of magnesium acetate and, therefore, could block contact between the perovskite and TiO(2). X-ray photoelectron spectroscopy and infrared spectroscopy showed that the amount of H(2)O/hydroxyl absorbed on the TiO(2) decreased after MgO modification. The UV/Vis absorption spectra of the perovskite with MgO modification revealed an enhanced photoelectric performance compared with that of unmodified perovskite after UV illumination. In addition to the photocurrent, the photovoltage and fill factor also showed an enhancement after modification, which resulted in an increase in the overall efficiency of the cell from 9.6 to 13.9 %. Electrochemical impedance spectroscopy (EIS) confirmed that MgO acts as an insulating layer to reduce charge recombination. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Excitations Partition into Two Distinct Populations in Bulk Perovskites

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lili [Department of Chemistry, The James Franck Institute, The Institute for Biophysical Dynamics, The University of Chicago, Chicago IL 60637 USA; Brawand, Nicholas P. [The Institute for Molecular Engineering, The University of Chicago, Chicago IL 60637 USA; Vörös, Márton [Materials Science Division, Argonne National Laboratory, Lemont IL 60439 USA; Dahlberg, Peter D. [Department of Chemistry, The James Franck Institute, The Institute for Biophysical Dynamics, The University of Chicago, Chicago IL 60637 USA; Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont IL 60439 USA; Otto, John P. [Department of Chemistry, The James Franck Institute, The Institute for Biophysical Dynamics, The University of Chicago, Chicago IL 60637 USA; Williams, Nicholas E. [Department of Chemistry, The James Franck Institute, The Institute for Biophysical Dynamics, The University of Chicago, Chicago IL 60637 USA; Tiede, David M. [Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont IL 60439 USA; Galli, Giulia [The Institute for Molecular Engineering, The University of Chicago, Chicago IL 60637 USA; Materials Science Division, Argonne National Laboratory, Lemont IL 60439 USA; Engel, Gregory S. [Department of Chemistry, The James Franck Institute, The Institute for Biophysical Dynamics, The University of Chicago, Chicago IL 60637 USA

    2018-01-09

    Organolead halide perovskites convert optical excitations to charge carriers with remarkable efficiency in optoelectronic devices. Previous research predominantly documents dynamics in perovskite thin films; however, extensive disorder in this platform may obscure the observed carrier dynamics. Here, carrier dynamics in perovskite single-domain single crystals is examined by performing transient absorption spectroscopy in a transmissive geometry. Two distinct sets of carrier populations that coexist at the same radiation fluence, but display different decay dynamics, are observed: one dominated by second-order recombination and the other by third-order recombination. Based on ab initio simulations, this observation is found to be most consistent with the hypothesis that free carriers and localized carriers coexist due to polaron formation. The calculations suggest that polarons will form in both CH3NH3PbBr3 and CH3NH3PbI3 crystals, but that they are more pronounced in CH3NH3PbBr3. Single-crystal CH3NH3PbBr3 could represent the key to understanding the impact of polarons on the transport properties of perovskite optoelectronic devices.

  15. Improving Perovskite Solar Cells: Insights From a Validated Device Model

    NARCIS (Netherlands)

    Sherkar, Tejas S.; Momblona, Cristina; Gil-Escrig, Lidon; Bolink, Henk J.; Koster, L. Jan Anton

    2017-01-01

    To improve the efficiency of existing perovskite solar cells (PSCs), a detailed understanding of the underlying device physics during their operation is essential. Here, a device model has been developed and validated that describes the operation of PSCs and quantitatively explains the role of

  16. Metal Halide Perovskite Polycrystalline Films Exhibiting Properties of Single Crystals

    NARCIS (Netherlands)

    Brenes, Roberto; Guo, D.; Osherov, Anna; Noel, Nakita K.; Eames, Christopher; Hutter, E.M.; Pathak, Sandeep K.; Niroui, Farnaz; Friend, Richard H.; Islam, M. Saiful; Snaith, Henry J.; Bulović, Vladimir; Savenije, T.J.; Stranks, Samuel D.

    2017-01-01

    Metal halide perovskites are generating enormous excitement for use in solar cells and light-emission applications, but devices still show substantial non-radiative losses. Here, we show that by combining light and atmospheric treatments, we can increase the internal luminescence quantum

  17. Synthesis of new perovskite and ''tetragonal bronze'' materials with thorium

    International Nuclear Information System (INIS)

    Launay, Suzanne; Erb, Alfred; Freundlich, William

    1982-01-01

    Disclosure and crystal chemistry study of the solid solutions Th(NbO 3 ) 4 , NaNbO 3 or AgNbO 3 with perovskite structure and Th(Nb, TaO 3 ) 4 , K(Nb,Ta)O 3 with ''tetragonal tungstene bronze'' structure, ''Banana'' type [fr

  18. Classification of perovskites with supervised self-organizing maps

    International Nuclear Information System (INIS)

    Kuzmanovski, Igor; Dimitrovska-Lazova, Sandra; Aleksovska, Slobotka

    2007-01-01

    In this work supervised self-organizing maps were used for structural classification of perovskites. For this purpose, structural data for total number of 286 perovskites, belonging to ABO 3 and/or A 2 BB'O 6 types, were collected from literature: 130 of these are cubic, 85 orthorhombic and 71 monoclinic. For classification purposes, the effective ionic radii of the cations, electronegativities of the cations in B-position, as well as, the oxidation states of these cations, were used as input variables. The parameters of the developed models, as well as, the most suitable variables for classification purposes were selected using genetic algorithms. Two-third of all the compounds were used in the training phase. During the optimization process the performances of the models were checked using cross-validation leave-1/10-out. The performances of obtained solutions were checked using the test set composed of the remaining one-third of the compounds. The obtained models for classification of these three classes of perovskite compounds show very good results. Namely, the classification of the compounds in the test set resulted in small number of discrepancies (4.2-6.4%) between the actual crystallographic class and the one predicted by the models. All these results are strong arguments for the validity of supervised self-organizing maps for performing such types of classification. Therefore, the proposed procedure could be successfully used for crystallographic classification of perovskites in one of these three classes

  19. Perovskite Solar Cells for High-Efficiency Tandems

    Energy Technology Data Exchange (ETDEWEB)

    McGehee, Michael [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Buonassisi, Tonio [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

    2017-09-30

    The first monolithic perovskite/silicon tandem was made with a diffused silicon p-n junction, a tunnel junction made of n++ hydrogenated amorphous silicon, a titania electron transport layer, a methylammonium lead iodide absorber, and a Spiro-OMeTAD hole transport layer (HTL). The power conversion efficiency (PCE) was only 13.7% due to excessive parasitic absorption of light in the HTL, limiting the matched current density to 11.5 mA/cm2. Werner et al.15 raised the PCE to a record 21.2% by switching to a silicon heterojunction bottom cell and carefully tuning layer thicknesses to achieve lower optical loss and a higher current density of 15.9 mA/cm2. It is clear from these reports that minimizing parasitic absorption in the window layers is crucial to achieving higher current densities and efficiencies in monolithic tandems. To this end, the window layers through which light first passes before entering the perovskite and silicon absorber materials must be highly transparent. The front electrode must also be conductive to carry current laterally across the top of the device. Indium tin oxide (ITO) is widely utilized as a transparent electrode in optoelectronic devices such as flat-panel displays, smart windows, organic light-emitting diodes, and solar cells due to its high conductivity and broadband transparency. ITO is typically deposited through magnetron sputtering; however, the high kinetic energy of sputtered particles can damage underlying layers. In perovskite solar cells, a sputter buffer layer is required to protect the perovskite and organic carrier extraction layers from damage during sputter deposition. The ideal buffer layer should also be energetically well aligned so as to act as a carrier-selective contact, have a wide bandgap to enable high optical transmission, and have no reaction with the halides in the perovskite. Additionally, this buffer layer should act as a diffusion barrier layer to prevent both

  20. Dynamic and Impure Perovskite Structured Metal Oxide Surfaces

    DEFF Research Database (Denmark)

    Hansen, Karin Vels; Norrman, Kion; Traulsen, Marie Lund

    2017-01-01

    Surfaces of LSF and LSCF perovskite model electrodes were investigated using a variety of analytical methods on flat model electrodes that were prepared as either pellets or as thin films on top of YSZ pellets in other to throw more light on the widely discussed segregation of layers and particles...

  1. Performance of genetic algorithms in search for water splitting perovskites

    DEFF Research Database (Denmark)

    Jain, A.; Castelli, Ivano Eligio; Hautier, G.

    2013-01-01

    We examine the performance of genetic algorithms (GAs) in uncovering solar water light splitters over a space of almost 19,000 perovskite materials. The entire search space was previously calculated using density functional theory to determine solutions that fulfill constraints on stability, band...

  2. A Monolithic Perovskite Structure for Use as a Magnetic Regenerator

    DEFF Research Database (Denmark)

    Pryds, Nini; Clemens, Frank; Menon, Mohan

    2011-01-01

    A La0.67Ca0.26Sr0.07Mn1.05O3 (LCSM) perovskite was prepared for the first time as a ceramic monolithic regenerator used in a regenerative magnetic refrigeration device. The parameters influencing the extrusion process and the performance of the regenerator, such as the nature of the monolith paste...

  3. Structural relationships in rhombohedral perovskites with R-3C symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Bogush, A K; Pavlov, V I [AN Belorusskoj SSR, Minsk. Inst. Fiziki Tverdogo Tela i Poluprovodnikov

    1982-05-01

    In rhombohedral perovskites the structure parameters, e.g. the interaxial angle alpha/sub rh/ or the hexagonal lattice parameters a/sub H/ and c/sub H/ are completely determined by the tilt angle omega. The geometrical relations between these structural parameters and the tilt angle omega are reported.

  4. Emission Enhancement and Intermittency in Polycrystalline Organolead Halide Perovskite Films

    Directory of Open Access Journals (Sweden)

    Cheng Li

    2016-08-01

    Full Text Available Inorganic-organic halide organometal perovskites have demonstrated very promising performance for opto-electronic applications, such as solar cells, light-emitting diodes, lasers, single-photon sources, etc. However, the little knowledge on the underlying photophysics, especially on a microscopic scale, hampers the further improvement of devices based on this material. In this communication, correlated conventional photoluminescence (PL characterization and wide-field PL imaging as a function of time are employed to investigate the spatially- and temporally-resolved PL in CH3NH3PbI3−xClx perovskite films. Along with a continuous increase of the PL intensity during light soaking, we also observe PL blinking or PL intermittency behavior in individual grains of these films. Combined with significant suppression of PL blinking in perovskite films coated with a phenyl-C61-butyric acid methyl ester (PCBM layer, it suggests that this PL intermittency is attributed to Auger recombination induced by photoionized defects/traps or mobile ions within grains. These defects/traps are detrimental for light conversion and can be effectively passivated by the PCBM layer. This finding paves the way to provide a guideline on the further improvement of perovskite opto-electronic devices.

  5. Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors

    NARCIS (Netherlands)

    Pedesseau, Laurent; Sapori, Daniel; Traore, Boubacar; Robles, Roberto; Fang, Hong-Hua; Loi, Maria Antonietta; Tsai, Hsinhan; Nie, Wanyi; Blancon, Jean-Christophe; Neukirch, Amanda; Tretiak, Sergei; Mohite, Aditya D.; Katan, Claudine; Even, Jacky; Kepenekian, Mikael

    2016-01-01

    Layered halide hybrid organic inorganic perovskites (HOP) have been the subject of intense investigation before the rise of three-dimensional (3D) HOP and their impressive performance in solar cells. Recently, layered HOP have also been proposed as attractive alternatives for photostable solar cells

  6. Synthesis of new perovskite and ''tetragonal bronze'' materials with thorium

    Energy Technology Data Exchange (ETDEWEB)

    Launay, S; Erb, A; Freundlich, W [Universite Paris-VI (France)

    1982-03-22

    Disclosure and crystal chemistry study of the solid solutions Th(NbO/sub 3/)/sub 4/, NaNbO/sub 3/ or AgNbO/sub 3/ with perovskite structure and Th(Nb, TaO/sub 3/)/sub 4/, K(Nb,Ta)O/sub 3/ with ''tetragonal tungstene bronze'' structure, ''Banana'' type.

  7. On the possibility of excitonic magnetism in Ir double perovskites

    Czech Academy of Sciences Publication Activity Database

    Pajskr, K.; Novák, Pavel; Pokorný, Vladislav; Kolorenč, Jindřich; Arita, R.; Kuneš, Jan

    2016-01-01

    Roč. 93, č. 3 (2016), 1-6, č. článku 035129. ISSN 1098-0121 R&D Projects: GA ČR GA13-25251S Institutional support: RVO:68378271 Keywords : spin-orbit coupling * double perovskite * excitonic magnetism Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.736, year: 2014

  8. Metal Oxides as Efficient Charge Transporters in Perovskite Solar Cells

    KAUST Repository

    Haque, Mohammed

    2017-07-10

    Over the past few years, hybrid halide perovskites have emerged as a highly promising class of materials for photovoltaic technology, and the power conversion efficiency of perovskite solar cells (PSCs) has accelerated at an unprecedented pace, reaching a record value of over 22%. In the context of PSC research, wide-bandgap semiconducting metal oxides have been extensively studied because of their exceptional performance for injection and extraction of photo-generated carriers. In this comprehensive review, we focus on the synthesis and applications of metal oxides as electron and hole transporters in efficient PSCs with both mesoporous and planar architectures. Metal oxides and their doped variants with proper energy band alignment with halide perovskites, in the form of nanostructured layers and compact thin films, can not only assist with charge transport but also improve the stability of PSCs under ambient conditions. Strategies for the implementation of metal oxides with tailored compositions and structures, and for the engineering of their interfaces with perovskites will be critical for the future development and commercialization of PSCs.

  9. Low-cost electrodes for stable perovskite solar cells

    Science.gov (United States)

    Bastos, João P.; Manghooli, Sara; Jaysankar, Manoj; Tait, Jeffrey G.; Qiu, Weiming; Gehlhaar, Robert; De Volder, Michael; Uytterhoeven, Griet; Poortmans, Jef; Paetzold, Ulrich W.

    2017-06-01

    Cost-effective production of perovskite solar cells on an industrial scale requires the utilization of exclusively inexpensive materials. However, to date, highly efficient and stable perovskite solar cells rely on expensive gold electrodes since other metal electrodes are known to cause degradation of the devices. Finding a low-cost electrode that can replace gold and ensure both efficiency and long-term stability is essential for the success of the perovskite-based solar cell technology. In this work, we systematically compare three types of electrode materials: multi-walled carbon nanotubes (MWCNTs), alternative metals (silver, aluminum, and copper), and transparent oxides [indium tin oxide (ITO)] in terms of efficiency, stability, and cost. We show that multi-walled carbon nanotubes are the only electrode that is both more cost-effective and stable than gold. Devices with multi-walled carbon nanotube electrodes present remarkable shelf-life stability, with no decrease in the efficiency even after 180 h of storage in 77% relative humidity (RH). Furthermore, we demonstrate the potential of devices with multi-walled carbon nanotube electrodes to achieve high efficiencies. These developments are an important step forward to mass produce perovskite photovoltaics in a commercially viable way.

  10. Towards the scaling up of perovskite solar cells and modules

    NARCIS (Netherlands)

    Galagan, Y.; Coenen, E.W.C.; Verhees, W.J.H.; Andriessen, R.

    2016-01-01

    A direct current (DC) simulation for perovskite solar cells with different dimensions was performed. The theoretical results demonstrate a good agreement with experimental data, indicating the reliability of the performed simulation. A theoretical model was applied for the investigation of large

  11. Thermodynamic origin of instability in hybrid halide perovskites

    Science.gov (United States)

    Tenuta, E.; Zheng, C.; Rubel, O.

    2016-11-01

    Degradation of hybrid halide perovskites under the influence of environmental factors impairs future prospects of using these materials as absorbers in solar cells. First principle calculations can be used as a guideline in search of new materials, provided we can rely on their predictive capabilities. We show that the instability of perovskites can be captured using ab initio total energy calculations for reactants and products augmented with additional thermodynamic data to account for finite temperature effects. Calculations suggest that the instability of CH3NH3PbI3 in moist environment is linked to the aqueous solubility of the CH3NH3I salt, thus making other perovskite materials with soluble decomposition products prone to degradation. Properties of NH3OHPbI3, NH3NH2PbI3, PH4PbI3, SbH4PbI3, CsPbBr3, and a new hypothetical SF3PbI3 perovskite are studied in the search for alternative solar cell absorber materials with enhanced chemical stability.

  12. Strong Carrier-Phonon Coupling in Lead Halide Perovskite Nanocrystals

    NARCIS (Netherlands)

    Iaru, Claudiu M; Geuchies, Jaco J|info:eu-repo/dai/nl/370526090; Koenraad, Paul M; Vanmaekelbergh, Daniël|info:eu-repo/dai/nl/304829137; Silov, Andrei Yu

    2017-01-01

    We highlight the importance of carrier-phonon coupling in inorganic lead halide perovskite nanocrystals. The low-temperature photoluminescence (PL) spectrum of CsPbBr3 has been investigated under a nonresonant and a nonstandard, quasi-resonant excitation scheme, and phonon replicas of the main PL

  13. Krypton irradiation damage in Nd-doped zirconolite and perovskite

    International Nuclear Information System (INIS)

    Davoisne, C.; Stennett, M.C.; Hyatt, N.C.; Peng, N.; Jeynes, C.; Lee, W.E.

    2011-01-01

    Understanding the effect of radiation damage and noble gas accommodation in potential ceramic hosts for plutonium disposition is necessary to evaluate their long-term behaviour during geological disposal. Polycrystalline samples of Nd-doped zirconolite and Nd-doped perovskite were irradiated ex situ with 2 MeV Kr + at a dose of 5 x 10 15 ions cm -2 to simulate recoil of Pu nuclei during alpha decay. The feasibility of thin section preparation of both pristine and irradiated samples by Focused Ion Beam sectioning was demonstrated. After irradiation, the Nd-doped zirconolite revealed a well defined amorphous region separated from the pristine material by a thin (40-60 nm) damaged interface. The zirconolite lattice was lost in the damaged interface, but the fluorite sublattice was retained. The Nd-doped perovskite contained a defined irradiated layer composed of an amorphous region surrounded by damaged but still crystalline layers. The structural evolution of the damaged regions is consistent with a change from orthorhombic to cubic symmetry. In addition in Nd-doped perovskite, the amorphisation dose depended on crystallographic orientation and possibly sample configuration (thin section or bulk). Electron Energy Loss Spectroscopy revealed Ti remained in the 4+ oxidation state but there was a change in Ti coordination in both Nd-doped perovskite and Nd-doped zirconolite associated with the crystalline to amorphous transition.

  14. Composite perovskite materials, methods of making, and methods of use

    KAUST Repository

    Yu, Weili

    2017-12-14

    Embodiments of the present disclosure provide materials, devices and systems including a composite of halide perovskite single crystals and nanotubes, and the like. Embodiments of the composite can be used in devices such as detectors, solar panels, transistors, sensors, and the like.

  15. Materials Processing Routes to Trap-Free Halide Perovskites

    KAUST Repository

    Buin, Andrei

    2014-11-12

    © 2014 American Chemical Society. Photovoltaic devices based on lead iodide perovskite films have seen rapid advancements, recently achieving an impressive 17.9% certified solar power conversion efficiency. Reports have consistently emphasized that the specific choice of growth conditions and chemical precursors is central to achieving superior performance from these materials; yet the roles and mechanisms underlying the selection of materials processing route is poorly understood. Here we show that films grown under iodine-rich conditions are prone to a high density of deep electronic traps (recombination centers), while the use of a chloride precursor avoids the formation of key defects (Pb atom substituted by I) responsible for short diffusion lengths and poor photovoltaic performance. Furthermore, the lowest-energy surfaces of perovskite crystals are found to be entirely trap-free, preserving both electron and hole delocalization to a remarkable degree, helping to account for explaining the success of polycrystalline perovskite films. We construct perovskite films from I-poor conditions using a lead acetate precursor, and our measurement of a long (600 ± 40 nm) diffusion length confirms this new picture of the importance of growth conditions.

  16. Architecture of the Interface between the Perovskite and Hole-Transport Layers in Perovskite Solar Cells.

    Science.gov (United States)

    Moriya, Masahiro; Hirotani, Daisuke; Ohta, Tsuyoshi; Ogomi, Yuhei; Shen, Qing; Ripolles, Teresa S; Yoshino, Kenji; Toyoda, Taro; Minemoto, Takashi; Hayase, Shuzi

    2016-09-22

    The interface between the perovskite (PVK, CH 3 NH 3 PbI 3 ) and hole-transport layers in perovskite solar cells is discussed. The device architecture studied is as follows: F-doped tin oxide (FTO)-coated glass/compact TiO 2 /mesoporous TiO 2 /PVK/2,2',7,7'-tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene (Spiro-MeOTAD)/Au. After a thin layer of 4,4,4-trifluorobutylammonium iodide (TFBA) was inserted at the interface between PVK and Spiro-MeOTAD, the photovoltaic efficiency increased from 11.6-14.5 % to 15.1-17.6 %. TFBA (10 ppm) was added in the PVK solution before coating. Owing to the low surface tension of TFBA, TFBA rose to the surface of the PVK layer spontaneously during spin-coating to make a thin organic layer. The PVK grain boundaries also seemed to be passivated with the addition of TFBA. However, large differences in Urbach energies and valence band energy level were not observed for the PVK layer with and without the addition of TFBA. The charge recombination time constant between the PVK and the Spiro-MeOTAD became slower (from 8.4 to 280 μsec) after 10 ppm of TFBA was added in the PVK. The experimental results using TFBA conclude that insertion of a very thin layer at the interface between PVK and Spiro-MeOTAD is effective for suppressing charge recombination and increasing photovoltaic performances. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Modeling organohalide perovskites for photovoltaic applications: From materials to interfaces

    Science.gov (United States)

    de Angelis, Filippo

    2015-03-01

    The field of hybrid/organic photovoltaics has been revolutionized in 2012 by the first reports of solid-state solar cells based on organohalide perovskites, now topping at 20% efficiency. First-principles modeling has been widely applied to the dye-sensitized solar cells field, and more recently to perovskite-based solar cells. The computational design and screening of new materials has played a major role in advancing the DSCs field. Suitable modeling strategies may also offer a view of the crucial heterointerfaces ruling the device operational mechanism. I will illustrate how simulation tools can be employed in the emerging field of perovskite solar cells. The performance of the proposed simulation toolbox along with the fundamental modeling strategies are presented using selected examples of relevant materials and interfaces. The main issue with hybrid perovskite modeling is to be able to accurately describe their structural, electronic and optical features. These materials show a degree of short range disorder, due to the presence of mobile organic cations embedded within the inorganic matrix, requiring to average their properties over a molecular dynamics trajectory. Due to the presence of heavy atoms (e.g. Sn and Pb) their electronic structure must take into account spin-orbit coupling (SOC) in an effective way, possibly including GW corrections. The proposed SOC-GW method constitutes the basis for tuning the materials electronic and optical properties, rationalizing experimental trends. Modeling charge generation in perovskite-sensitized TiO2 interfaces is then approached based on a SOC-DFT scheme, describing alignment of energy levels in a qualitatively correct fashion. The role of interfacial chemistry on the device performance is finally discussed. The research leading to these results has received funding from the European Union Seventh Framework Programme [FP7/2007 2013] under Grant Agreement No. 604032 of the MESO project.

  18. Dilution-Induced Formation of Hybrid Perovskite Nanoplatelets.

    Science.gov (United States)

    Tong, Yu; Ehrat, Florian; Vanderlinden, Willem; Cardenas-Daw, Carlos; Stolarczyk, Jacek K; Polavarapu, Lakshminarayana; Urban, Alexander S

    2016-12-27

    Perovskite nanocrystals (NCs) are an important extension to the fascinating field of hybrid halide perovskites. Showing significantly enhanced photoluminescence (PL) efficiency and emission wavelengths tunable through halide content and size, they hold great promise for light-emitting applications. Despite the rapid advancement in this field, the physical nature and size-dependent excitonic properties have not been well investigated due to the challenges associated with their preparation. Herein we report the spontaneous formation of highly luminescent, quasi-2D organic-inorganic hybrid perovskite nanoplatelets (NPls) upon dilution of a dispersion of bulk-like NCs. The fragmentation of the large NCs is attributed to osmotic swelling induced by the added solvent. An excess of organic ligands in the solvent quickly passivates the newly formed surfaces, stabilizing the NPls in the process. The thickness of the NPls can be controlled both by the dilution level and by the ligand concentration. Such colloidal NPls and their thin films were found to be extremely stable under continuous UV light irradiation. Full tunability of the NPl emission wavelength is achieved by varying the halide ion used (bromide, iodide). Additionally, time-resolved PL measurements reveal an increasing radiative decay rate with decreasing thickness of the NPls, likely due to an increasing exciton binding energy. Similarly, measurements on iodide-containing NPls show a transformation from biexponential to monoexponential PL decay with decreasing thickness, likely due to an increasing fraction of excitonic recombination. This interesting phenomenon of change in fluorescence upon dilution is a result of the intricate nature of the perovskite material itself and is uncommon in inorganic materials. Our findings enable the synthesis of halide perovskite NCs with high quantum efficiency and good stability as well as a tuning of both their optical and morphological properties.

  19. Temperature-independent sensors based on perovskite-type oxides

    International Nuclear Information System (INIS)

    Zaza, F.; Frangini, S.; Masci, A.; Leoncini, J.; Pasquali, M.; Luisetto, I.; Tuti, S.

    2013-01-01

    The need of energy security and environment sustainability drives toward the development of energy technology in order to enhance the performance of internal combustion engines. Gas sensors play a key role for controlling the fuel oxygen ratio and monitoring the pollution emissions. The perovskite-type oxides can be synthesized for an extremely wide variety of combinations of chemical elements, allowing to design materials with suitable properties for sensing application. Lanthanum strontium ferrites, such as La 0.7 Sr 0.3 FeO 3 , are suitable oxygen sensing materials with temperature-independence conductivity, but they have low chemical stability under reducing conditions. The addition of aluminum into the perovskite structure improves the material properties in order to develop suitable oxygen sensing probes for lean burn engine control systems. Perovskite-type oxides with formula (La 0.7 Sr 0.3 )(Al x Fe 1−x )O 3 was synthesized by the citrate-nitrate combustion synthesis method. XRD analyses, show that it was synthesized a phase-pure powder belonging to the perovskite structure. Aluminum affects both the unit cell parameters, by shrinking the unit cell, and the powder morphology, by promoting the synthesis of particles with small crystallite size and large specific surface area. The partial substitution of iron with aluminum improves the chemical stability under reducing gas conditions and modulates the oxygen sensitivity by affecting the relative amount of Fe 4+ and Fe 3+ , as confirmed from TPR profiles. In the same time, the addition of aluminum does not affects the temperature-independent properties of lanthanum strontium ferrites. Indeed, the electrical measurements show that (La 0.7 Sr 0.3 )(Al x Fe 1−x )O 3 perovskites have temperature-independence conductivity from 900 K

  20. Temperature-independent sensors based on perovskite-type oxides

    Energy Technology Data Exchange (ETDEWEB)

    Zaza, F.; Frangini, S.; Masci, A. [ENEA-Casaccia R.C., Via Anguillarese 301, 00123 S.Maria di Galeria, Rome (Italy); Leoncini, J.; Pasquali, M. [University La Sapienza, Piazza Via del Castro Laurenziano 7, 00161 Rome (Italy); Luisetto, I.; Tuti, S. [University RomaTre, Rome 00146 (Italy)

    2014-06-19

    The need of energy security and environment sustainability drives toward the development of energy technology in order to enhance the performance of internal combustion engines. Gas sensors play a key role for controlling the fuel oxygen ratio and monitoring the pollution emissions. The perovskite-type oxides can be synthesized for an extremely wide variety of combinations of chemical elements, allowing to design materials with suitable properties for sensing application. Lanthanum strontium ferrites, such as La{sub 0.7}Sr{sub 0.3}FeO{sub 3}, are suitable oxygen sensing materials with temperature-independence conductivity, but they have low chemical stability under reducing conditions. The addition of aluminum into the perovskite structure improves the material properties in order to develop suitable oxygen sensing probes for lean burn engine control systems. Perovskite-type oxides with formula (La{sub 0.7}Sr{sub 0.3})(Al{sub x}Fe{sub 1−x})O{sub 3} was synthesized by the citrate-nitrate combustion synthesis method. XRD analyses, show that it was synthesized a phase-pure powder belonging to the perovskite structure. Aluminum affects both the unit cell parameters, by shrinking the unit cell, and the powder morphology, by promoting the synthesis of particles with small crystallite size and large specific surface area. The partial substitution of iron with aluminum improves the chemical stability under reducing gas conditions and modulates the oxygen sensitivity by affecting the relative amount of Fe{sup 4+} and Fe{sup 3+}, as confirmed from TPR profiles. In the same time, the addition of aluminum does not affects the temperature-independent properties of lanthanum strontium ferrites. Indeed, the electrical measurements show that (La{sub 0.7}Sr{sub 0.3})(Al{sub x}Fe{sub 1−x})O{sub 3} perovskites have temperature-independence conductivity from 900 K.

  1. Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications

    Energy Technology Data Exchange (ETDEWEB)

    Gou, Gaoyang; Young, Joshua; Liu, Xian; Rondinelli, James M.

    2016-09-28

    Owing to its ideal semiconducting band gap and good carrier transport properties, the fully inorganic perovskite CsSnI3 has been proposed as a visible-light absorber for photovoltaic (PV) applications. However, compared to the organic inorganic lead halide perovskite CH3NH3PbI3, CsSnI3 solar cells display very low energy conversion efficiency. In this work, we propose a potential route to improve the PV properties of CsSnI3. Using first-principles calculations, we examine the crystal structures and electronic properties of CsSnI3, including its structural polymorphs. Next, we purposefully order Cs and Rb cations on the A site to create the double perovskite (CsRb)Sn2I6. We find that a stable ferroelectric polarization arises from the nontrivial coupling between polar displacements and octahedral rotations of the SnI6 network. These ferroelectric double perovskites are predicted to have energy band gaps and carrier effective masses similar to those of CsSnI3. More importantly, unlike nonpolar CsSnI3, the electric polarization present in ferroelectric (CsRb)Sn2I6 can effectively separate the photoexcited carriers, leading to novel ferroelectric PV materials with,potentially enhanced energy conversion efficiency.

  2. Spin Dependent Electronic Structure of Doped Manganese Perovskites

    International Nuclear Information System (INIS)

    Park, J.-H.

    1999-01-01

    The spin-resolved photoemission spectra were successfully obtained from La0.7Sr0.3MnO3 190 nm thick epitaxial film on SrTiO3(001). Well below Tc the results clearly manifest the half-metallic nature, i.e., for the majority spin, the photoemission spectrum clearly shows a metallic Fermi cut-off, whereas for the minority spin, it shows an insulating gap with disappearance of the spectral weight at ∼0.6 eV binding energy. On heating through Tc the spectra show no difference for different spins and the spectra weight at the Fermi level (EF disappears, indicating that the Mn 3d spins become disordered) and the system undergoes the ferromagnetic metal to paramagnetic non-metal transition. (c) 2000 American Vacuum Society

  3. Enhancing Stability of Perovskite Solar Cells to Moisture by the Facile Hydrophobic Passivation.

    Science.gov (United States)

    Hwang, Insung; Jeong, Inyoung; Lee, Jinwoo; Ko, Min Jae; Yong, Kijung

    2015-08-12

    In this study, a novel and facile passivation process for a perovskite solar cell is reported. Poor stability in ambient atmosphere, which is the most critical demerit of a perovskite solar cell, is overcome by a simple passivation process using a hydrophobic polymer layer. Teflon, the hydrophobic polymer, is deposited on the top of a perovskite solar cell by a spin-coating method. With the hydrophobic passivation, the perovskite solar cell shows negligible degradation after a 30 day storage in ambient atmosphere. Suppressed degradation of the perovskite film is proved in various ways: X-ray diffraction, light absorption spectrum, and quartz crystal microbalance. This simple but effective passivation process suggests new kind of approach to enhance stability of perovskite solar cells to moisture.

  4. Development of High Efficiency Four-Terminal Perovskite-Silicon Tandems

    Science.gov (United States)

    Duong, The Duc

    This thesis is concerned with the development of high efficiency four-terminal perovskite-silicon tandem solar cells with the potential to reduce the cost of solar energy. The work focuses on perovskite top cells and can be divided into three main parts: developing low parasitic absorption and efficient semi-transparent perovskite cells, doping perovskite materials with rubidium, and optimizing perovskite material's bandgap with quadruple-cation and mixed-halide. A further section investigates the light stability of optimized bandgap perovskite cells. In a four-terminal mechanically stacked tandem, the perovskite top cell requires two transparent contacts at both the front and rear sides. Through detailed optical and electrical power loss analysis of the tandem efficiency due to non-ideal properties of the two transparent contacts, optimal contact parameters in term of sheet resistance and transparency are identified. Indium doped tin oxide by sputtering is used for both two transparent contacts and their deposition parameters are optimized separately. The semi-transparent perovskite cell using MAPbI3 has an efficiency of more than 12% with less than 12% parasitic absorption and up to 80% transparency in the long wavelength region. Using a textured foil as anti-reflection coating, an outstanding average transparency of 84% in the long wavelength is obtained. The low parasitic absorption allows an opaque version of the semi-transparent perovskite cell to operate efficiently in a filterless spectrum splitting perovskite-silicon tandem configuration. To further enhance the performance of perovskite cells, it is essential to improve the quality of perovskite films. This can be achieved with mixed-perovskite FAPbI3/MAPbBr3. However, mixed-perovskite films normally contain small a small amount of a non-perovskite phase, which is detrimental for the cell performance. Rb-doping is found to eliminate the formation of the non-perovskite phase and enhance the crystallinity of

  5. Solvent engineering for high-quality perovskite solar cell with an efficiency approaching 20%

    Science.gov (United States)

    Wu, Tongyue; Wu, Jihuai; Tu, Yongguang; He, Xin; Lan, Zhang; Huang, Miaoliang; Lin, Jianming

    2017-10-01

    The perovskite layer is the most crucial factor for the high performance perovskite solar cells. Based on solvent engineering, we develop a ternary-mixed-solvent method for the growth of high-quality [Cs0.05(MA0.17FA0.83)0.95Pb(I0.83Br0.17)3] cation-anion-mixed perovskite films by introducing N-methyl-2-pyrrolidone (NMP) into the precursor mixed solution. By controlling rapid nucleation and retarding crystal growth via intermediate phase PbI2-NMP (Lewis acid-base adduct), a dense, large grain, pinhole-free and long charge carrier lifetime perovskite film is obtained. By optimizing the precursor solvent composition, the perovskite solar cell achieves an impressive power conversion efficiency of 19.61% under one-sun illumination. The research presented here provides a facile, low-cost and highly efficient way for the preparation of perovskite solar cells.

  6. Photoconducting hybrid perovskite containing carbazole moiety as the organic layer: Fabrication and characterization

    International Nuclear Information System (INIS)

    Deng Meng; Wu Gang; Cheng Siyuan; Wang Mang; Borghs, Gustaaf; Chen Hongzheng

    2008-01-01

    PbCl 2 -based thin films of perovskite structure with hole-transporting carbazole derivatives as the organic layer were successfully prepared by spin-coating from dimethylformamide solution containing stoichiometric amounts of organic and inorganic moieties. The crystal structure and optical property of the hybrid perovskite were characterized by Fourier transform infrared (FT-IR) spectrum, X-ray diffraction (XRD), UV-vis absorption and photoluminescence (PL). FT-IR spectra confirmed the formation of organic-inorganic hybrid perovskite structure. UV-vis spectra of hybrid perovskite thin films exhibited a wide absorption band in ultraviolet region as well as a sharp peak at 330 nm characteristic of PbCl 2 -based layered perovskite. X-ray diffraction profiles indicated that the layered structure was oriented parallel to the silica glass slide plane. Meanwhile, double-layer photoreceptors of the hybrid perovskite were also fabricated, which showed the enhancement of photoconductivity by carbazole chromophore

  7. Quantum confinement effect and exciton binding energy of layered perovskite nanoplatelets

    Directory of Open Access Journals (Sweden)

    Qiang Wang

    2018-02-01

    Full Text Available We report the preparation of monolayer (n = 1, few-layer (n = 2–5 and 3D (n = ∞ organic lead bromide perovskite nanoplatelets (NPLs by tuning the molar ratio of methylammonium bromide (MABr and hexadecammonium bromide (HABr. The absorption spectrum of the monolayer (HA2PbBr4 perovskite NPLs shows about 138 nm blue shift from that of 3D MAPbBr3 perovskites, which is attributed to strong quantum confinement effect. We further investigate the two-photon photoluminescence (PL of the NPLs and measure the exciton binding energy of monolayer perovskite NPLs using linear absorption and two-photon PL excitation spectroscopy. The exciton binding energy of monolayer perovskite NPLs is about 218 meV, which is far larger than tens of meV in 3D lead halide perovskites.

  8. Material Exchange Property of Organo Lead Halide Perovskite with Hole-Transporting Materials

    Directory of Open Access Journals (Sweden)

    Seigo Ito

    2015-10-01

    Full Text Available Using X-ray diffraction (XRD, it was confirmed that the deposition of hole-transporting materials (HTM on a CH3NH3PbI3 perovskite layer changed the CH3NH3PbI3 perovskite crystal, which was due to the material exchanging phenomena between the CH3NH3PbI3 perovskite and HTM layers. The solvent for HTM also changed the perovskite crystal. In order to suppress the crystal change, doping by chloride ion, bromide ion and 5-aminovaleric acid was attempted. However, the doping was unable to stabilize the perovskite crystal against HTM deposition. It can be concluded that the CH3NH3PbI3 perovskite crystal is too soft and flexible to stabilize against HTM deposition.

  9. Doping Lanthanide into Perovskite Nanocrystals: Highly Improved and Expanded Optical Properties.

    Science.gov (United States)

    Pan, Gencai; Bai, Xue; Yang, Dongwen; Chen, Xu; Jing, Pengtao; Qu, Songnan; Zhang, Lijun; Zhou, Donglei; Zhu, Jinyang; Xu, Wen; Dong, Biao; Song, Hongwei

    2017-12-13

    Cesium lead halide (CsPbX 3 ) perovskite nanocrystals (NCs) have demonstrated extremely excellent optical properties and great application potentials in various optoelectronic devices. However, because of the anion exchange, it is difficult to achieve white-light and multicolor emission for practical applications. Herein, we present the successful doping of various lanthanide ions (Ce 3+ , Sm 3+ , Eu 3+ , Tb 3+ , Dy 3+ , Er 3+ , and Yb 3+ ) into the lattices of CsPbCl 3 perovskite NCs through a modified hot-injection method. For the lanthanide ions doped perovskite NCs, high photoluminescence quantum yield (QY) and stable and widely tunable multicolor emissions spanning from visible to near-infrared (NIR) regions are successfully obtained. This work indicates that the doped perovskite NCs will inherit most of the unique optical properties of lanthanide ions and deliver them to the perovskite NC host, thus endowing the family of perovskite materials with excellent optical, electric, or magnetic properties.

  10. Adsorption of molecular additive onto lead halide perovskite surfaces: A computational study on Lewis base thiophene additive passivation

    Science.gov (United States)

    Zhang, Lei; Yu, Fengxi; Chen, Lihong; Li, Jingfa

    2018-06-01

    Organic additives, such as the Lewis base thiophene, have been successfully applied to passivate halide perovskite surfaces, improving the stability and properties of perovskite devices based on CH3NH3PbI3. Yet, the detailed nanostructure of the perovskite surface passivated by additives and the mechanisms of such passivation are not well understood. This study presents a nanoscopic view on the interfacial structure of an additive/perovskite interface, consisting of a Lewis base thiophene molecular additive and a lead halide perovskite surface substrate, providing insights on the mechanisms that molecular additives can passivate the halide perovskite surfaces and enhance the perovskite-based device performance. Molecular dynamics study on the interactions between water molecules and the perovskite surfaces passivated by the investigated additive reveal the effectiveness of employing the molecular additives to improve the stability of the halide perovskite materials. The additive/perovskite surface system is further probed via molecular engineering the perovskite surfaces. This study reveals the nanoscopic structure-property relationships of the halide perovskite surface passivated by molecular additives, which helps the fundamental understanding of the surface/interface engineering strategies for the development of halide perovskite based devices.

  11. Efficient planar heterojunction perovskite solar cells employing graphene oxide as hole conductor.

    Science.gov (United States)

    Wu, Zhongwei; Bai, Sai; Xiang, Jian; Yuan, Zhongcheng; Yang, Yingguo; Cui, Wei; Gao, Xingyu; Liu, Zhuang; Jin, Yizheng; Sun, Baoquan

    2014-09-21

    Graphene oxide (GO) is employed as a hole conductor in inverted planar heterojunction perovskite solar cells, and the devices with CH₃NH₃PbI₃-xClx as absorber achieve an efficiency of over 12%. The perovskite film grown on GO exhibits enhanced crystallization, high surface coverage ratio as well as preferred in-plane orientation of the (110) plane. Efficient hole extraction from the perovskite to GO is demonstrated.

  12. Hybrid Perovskite Thin-Film Photovoltaics: In Situ Diagnostics and Importance of the Precursor Solvate Phases

    KAUST Repository

    Munir, Rahim

    2016-11-07

    Solution-processed hybrid perovskite semiconductors attract a great deal of attention, but little is known about their formation process. The one-step spin-coating process of perovskites is investigated in situ, revealing that thin-film formation is mediated by solid-state precursor solvates and their nature. The stability of these intermediate phases directly impacts the quality and reproducibility of thermally converted perovskite films and their photovoltaic performance.

  13. Hybrid Perovskite Thin-Film Photovoltaics: In Situ Diagnostics and Importance of the Precursor Solvate Phases

    KAUST Repository

    Munir, Rahim; Sheikh, Arif D.; Abdelsamie, Maged; Hu, Hanlin; Yu, Liyang; Zhao, Kui; Kim, Taesoo; El Tall, Omar; Li, Ruipeng; Smilgies, Detlef M.; Amassian, Aram

    2016-01-01

    Solution-processed hybrid perovskite semiconductors attract a great deal of attention, but little is known about their formation process. The one-step spin-coating process of perovskites is investigated in situ, revealing that thin-film formation is mediated by solid-state precursor solvates and their nature. The stability of these intermediate phases directly impacts the quality and reproducibility of thermally converted perovskite films and their photovoltaic performance.

  14. Activity and stability trends of perovskite oxides for oxygen evolution catalysis at neutral pH

    OpenAIRE

    Ling, Chen; Jia, Hongfei; Han, Binghong; Risch, Marcel; Lee, Yueh Lin; Shao-Horn, Yang

    2015-01-01

    Perovskite oxides (ABO[subscript 3]) have been studied extensively to promote the kinetics of the oxygen evolution reaction (OER) in alkaline electrolytes. However, developing highly active catalysts for OER at near-neutral pH is desirable for many photoelectrochemical/electrochemical devices. In this paper, we systematically studied the activity and stability of well-known perovskite oxides for OER at pH 7. Previous activity descriptors established for perovskite oxides at pH 13, such as hav...

  15. A New Lead Iodide Perovskite based on Large Organic Cation for Solar Cell Application.

    Science.gov (United States)

    Ma, Chunqing; Shen, Dong; Lo, Ming Fai; Lee, Chun-Sing

    2018-06-06

    Methylammonium (CH3NH3+) and formamidinium ((NH2)2CH+) based lead iodide perovskites are currently the two commonly used organic-inorganic lead iodide perovskites for solar cell application. Till now, there is still no alternative organic cations, which can produce perovskites with bandgaps spanning the visible spectrum (i.e. solar cell application. Here, a new perovskite using large propane-1,3-diammonium cation (n-Pr(NH3)22+) with a chemical structure of (n-Pr(NH3)2)0.5PbI3 is demonstrated. X-ray diffraction (XRD) result shows that the new perovskite exhibits a three-dimensional (3D), tetragonal phase. The bandgap of the new perovskite is ~ 1.6 eV, which is desirable for photovoltaic application. A (n-Pr(NH3)2)0.5PbI3 perovskite solar cell (PSC) yields a power conversion efficiency (PCE) of 5.1%. More importantly, this new perovskite is composed of larger hydrophobic cation that provides a better moisture resistance compared to CH3NH3PbI3 perovskite. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Method for single crystal growth of photovoltaic perovskite material and devices

    Science.gov (United States)

    Huang, Jinsong; Dong, Qingfeng

    2017-11-07

    Systems and methods for perovskite single crystal growth include using a low temperature solution process that employs a temperature gradient in a perovskite solution in a container, also including at least one small perovskite single crystal, and a substrate in the solution upon which substrate a perovskite crystal nucleates and grows, in part due to the temperature gradient in the solution and in part due to a temperature gradient in the substrate. For example, a top portion of the substrate external to the solution may be cooled.

  17. Light-Responsive Ion-Redistribution-Induced Resistive Switching in Hybrid Perovskite Schottky Junctions

    KAUST Repository

    Guan, Xinwei

    2017-11-23

    Hybrid Perovskites have emerged as a class of highly versatile functional materials with applications in solar cells, photodetectors, transistors, and lasers. Recently, there have also been reports on perovskite-based resistive switching (RS) memories, but there remain open questions regarding device stability and switching mechanism. Here, an RS memory based on a high-quality capacitor structure made of an MAPbBr3 (CH3NH3PbBr3) perovskite layer sandwiched between Au and indium tin oxide (ITO) electrodes is reported. Such perovskite devices exhibit reliable RS with an ON/OFF ratio greater than 103, endurance over 103 cycles, and a retention time of 104 s. The analysis suggests that the RS operation hinges on the migration of charged ions, most likely MA vacancies, which reversibly modifies the perovskite bulk transport and the Schottky barrier at the MAPbBr3/ITO interface. Such perovskite memory devices can also be fabricated on flexible polyethylene terephthalate substrates with high bendability and reliability. Furthermore, it is found that reference devices made of another hybrid perovskite MAPbI3 consistently exhibit filament-type switching behavior. This work elucidates the important role of processing-dependent defects in the charge transport of hybrid perovskites and provides insights on the ion-redistribution-based RS in perovskite memory devices.

  18. Planar versus bulk heterojunction perovskite microstructures: Impact of morphology on photovoltaic properties and recombination dynamics

    Science.gov (United States)

    Singh, Ranbir; Shukla, Vivek Kumar

    2018-05-01

    In this work, we compare the planar and bulk heterojunction (BHJ) perovskite thin films for their morphologies, photovoltaic properties, and recombination dynamics. The BHJ perovskite thin films were prepared with the addition of fullerene derivative [6, 6]-Phenyl-C60 butyric acid methyl ester (PC60BM). The addition of PC60BM in perovskite provides a pinhole free film with high absorption coefficient and better charge transfer. The solar cells fabricated with BHJ perovskite exhibits power conversion efficiency (PCE) of 13.5%, with remarkably increased short-circuit current density (JSC) of 20.1 mAcm-2 and reduced recombination rate.

  19. A New Generation of Luminescent Materials Based on Low-Dimensional Perovskites

    KAUST Repository

    Pan, Jun

    2017-06-02

    Low-dimensional perovskites with high luminescence properties are promising materials for optoelectronic applications. In this article, properties of two emerging types of low-dimensional perovskites are discussed, including perovskite quantum dots CsPbX3 (X = Cl, Br or I) and zero-dimensional perovskite Cs4PbBr6. Moreover, their application for light down conversion in LCD backlighting systems and in visible light communication are also presented. With their superior optical properties, we believe that further development of these materials will potentially open more prospective applications, especially for optoelectronics devices.

  20. The influence of additives in the stoichiometry of hybrid lead halide perovskites

    Directory of Open Access Journals (Sweden)

    Ignasi Burgués-Ceballos

    2017-11-01

    Full Text Available We investigate the employment of carefully selected solvent additives in the processing of a commercial perovskite precursor ink and analyze their impact on the performance of organometal trihalide perovskite (CH3NH3PbI3−xClx photovoltaic devices. We provide evidence that the use of benzaldehyde can be used as an effective method to preserve the stoichiometry of the perovskite precursors in solution. Benzaldehyde based additive engineering shows to improve perovskite solid state film morphology and device performance of CH3NH3PbI3−xClx based solar cells.

  1. Interspace modification of titania-nanorod arrays for efficient mesoscopic perovskite solar cells

    International Nuclear Information System (INIS)

    Chen, Peng; Jin, Zhixin; Wang, Yinglin; Wang, Meiqi; Chen, Shixin; Zhang, Yang; Wang, Lingling; Zhang, Xintong; Liu, Yichun

    2017-01-01

    Highlights: • The fabrication of perovskite solar cells utilizing TiO_2 NR arrays. • Investigation of the interspace effect of TiO_2 NR on perovskite layer. • Understanding of the balance between perovskite capping layer and pore filling. - Abstract: Morphology of electron transport layers (ETLs) has an important influence on the device architecture and electronic processes of mesostructured solar cells. In this work, we thoroughly investigated the effect of the interspace of TiO_2 nanorod (NR) arrays on the photovoltaic performance of the perovskite solar cells (PSCs). Along with the interspace in TiO_2-NR arrays increasing, the thickness as well as the crystal size of perovskite capping layer are reduced accordingly, and the filling of perovskite in the channel becomes incomplete. Electrochemical impedance spectroscopy measurements reveal that this variation of perovskite absorber layer, induced by interspace of TiO_2 NR arrays, causes the change of charge recombination process at the TiO_2/perovskite interface, suggesting that a balance between capping layer and the perovskite filling is critical to obtain high charge collection efficiency of PSCs. A power conversion efficiency of 10.3% could be achieved through careful optimization of interspace in TiO_2-NR arrays. Our research will shed light on the morphology control of ETLs with 1D structure for heterojunction solar cells fabricated by solution-deposited method.

  2. Life Cycle Assessment of Titania Perovskite Solar Cell Technology for Sustainable Design and Manufacturing.

    Science.gov (United States)

    Zhang, Jingyi; Gao, Xianfeng; Deng, Yelin; Li, Bingbing; Yuan, Chris

    2015-11-01

    Perovskite solar cells have attracted enormous attention in recent years due to their low cost and superior technical performance. However, the use of toxic metals, such as lead, in the perovskite dye and toxic chemicals in perovskite solar cell manufacturing causes grave concerns for its environmental performance. To understand and facilitate the sustainable development of perovskite solar cell technology from its design to manufacturing, a comprehensive environmental impact assessment has been conducted on titanium dioxide nanotube based perovskite solar cells by using an attributional life cycle assessment approach, from cradle to gate, with manufacturing data from our laboratory-scale experiments and upstream data collected from professional databases and the literature. The results indicate that the perovskite dye is the primary source of environmental impact, associated with 64.77% total embodied energy and 31.38% embodied materials consumption, contributing to more than 50% of the life cycle impact in almost all impact categories, although lead used in the perovskite dye only contributes to about 1.14% of the human toxicity potential. A comparison of perovskite solar cells with commercial silicon and cadmium-tellurium solar cells reveals that perovskite solar cells could be a promising alternative technology for future large-scale industrial applications. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  3. Interspace modification of titania-nanorod arrays for efficient mesoscopic perovskite solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Peng; Jin, Zhixin; Wang, Yinglin, E-mail: wangyl100@nenu.edu.cn; Wang, Meiqi; Chen, Shixin; Zhang, Yang; Wang, Lingling; Zhang, Xintong, E-mail: xtzhang@nenu.edu.cn; Liu, Yichun, E-mail: ycliu@nenu.edu.cn

    2017-04-30

    Highlights: • The fabrication of perovskite solar cells utilizing TiO{sub 2} NR arrays. • Investigation of the interspace effect of TiO{sub 2} NR on perovskite layer. • Understanding of the balance between perovskite capping layer and pore filling. - Abstract: Morphology of electron transport layers (ETLs) has an important influence on the device architecture and electronic processes of mesostructured solar cells. In this work, we thoroughly investigated the effect of the interspace of TiO{sub 2} nanorod (NR) arrays on the photovoltaic performance of the perovskite solar cells (PSCs). Along with the interspace in TiO{sub 2}-NR arrays increasing, the thickness as well as the crystal size of perovskite capping layer are reduced accordingly, and the filling of perovskite in the channel becomes incomplete. Electrochemical impedance spectroscopy measurements reveal that this variation of perovskite absorber layer, induced by interspace of TiO{sub 2} NR arrays, causes the change of charge recombination process at the TiO{sub 2}/perovskite interface, suggesting that a balance between capping layer and the perovskite filling is critical to obtain high charge collection efficiency of PSCs. A power conversion efficiency of 10.3% could be achieved through careful optimization of interspace in TiO{sub 2}-NR arrays. Our research will shed light on the morphology control of ETLs with 1D structure for heterojunction solar cells fabricated by solution-deposited method.

  4. Research Update: Physical and electrical characteristics of lead halide perovskites for solar cell applications

    Directory of Open Access Journals (Sweden)

    Simon A. Bretschneider

    2014-04-01

    Full Text Available The field of thin-film photovoltaics has been recently enriched by the introduction of lead halide perovskites as absorber materials, which allow low-cost synthesis of solar cells with efficiencies exceeding 16%. The exact impact of the perovskite crystal structure and composition on the optoelectronic properties of the material are not fully understood. Our progress report highlights the knowledge gained about lead halide perovskites with a focus on physical and optoelectronic properties. We discuss the crystal and band structure of perovskite materials currently implemented in solar cells and the impact of the crystal properties on ferroelectricity, ambipolarity, and the properties of excitons.

  5. Investigating the Effect of Pyridine Vapor Treatment on Perovskite Solar Cells - Oral Presentation

    Energy Technology Data Exchange (ETDEWEB)

    Ong, Alison J. [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-08-25

    Perovskite photovoltaics have recently come to prominence as a viable alternative to crystalline silicon based solar cells. In an effort to create consistent and high-quality films, we studied the effect of various annealing conditions as well as the effect of pyridine vapor treatment on mixed halide methylammonium lead perovskite films. Of six conditions tested, we found that annealing at 100 degree Celsius for 90 minutes followed by 120 degree Celsius for 15 minutes resulted in the purest perovskite. Perovskite films made using that condition were treated with pyridine for various amounts of time, and the effects on perovskite microstructure were studied using x-ray diffraction, UV-Vis spectroscopy, and time-resolved photoluminescence lifetime analysis (TRPL). A previous study found that pyridine vapor caused perovskite films to have higher photoluminescence intensity and become more homogenous. In this study we found that the effects of pyridine are more complex: while films appeared to become more homogenous, a decrease in bulkphotoluminescence lifetime was observed. In addition, the perovskite bandgap appeared to decrease with increased pyridine treatment time. Finally, X-ray diffraction showed that pyridine vapor treatment increased the perovskite (110) peak intensity but also often gave rise to new unidentified peaks, suggesting the formation of a foreign species. It was observed that the intensity of this unknown species had an inverse correlation with the increase in perovskite peak intensity, and also seemed to be correlated with the decrease in TRPL lifetime.

  6. Investigating the Effect of Pyridine Vapor Treatment on Perovskite Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Ong, Alison [SLAC National Accelerator Lab., Menlo Park, CA (United States)

    2015-08-20

    Perovskite photovoltaics have recently come to prominence as a viable alternative to crystalline silicon based solar cells. In an effort to create consistent and high-quality films, we studied the effect of various annealing conditions as well as the effect of pyridine vapor treatment on mixed halide methylammonium lead perovskite films. Of six conditions tested, we found that annealing at 100°C for 90 minutes followed by 120°C for 15 minutes resulted in the purest perovskite. Perovskite films made using that condition were treated with pyridine for various amounts of time, and the effects on perovskite microstructure were studied using x-ray diffraction, UV-Vis spectroscopy, and time-resolved photoluminescence lifetime analysis (TRPL). A previous study found that pyridine vapor caused perovskite films to have higher photoluminescence intensity and become more homogenous. In this study we found that the effects of pyridine are more complex: while films appeared to become more homogenous, a decrease in bulk photoluminescence lifetime was observed. In addition, the perovskite bandgap appeared to decrease with increased pyridine treatment time. Finally, X-ray diffraction showed that pyridine vapor treatment increased the perovskite (110) peak intensity but also often gave rise to new unidentified peaks, suggesting the formation of a foreign species. It was observed that the intensity of this unknown species had an inverse correlation with the increase in perovskite peak intensity, and also seemed to be correlated with the decrease in TRPL lifetime.

  7. Understanding and Tailoring Grain Growth of Lead-Halide Perovskite for Solar Cell Application.

    Science.gov (United States)

    Ma, Yongchao; Liu, Yanliang; Shin, Insoo; Hwang, In-Wook; Jung, Yun Kyung; Jeong, Jung Hyun; Park, Sung Heum; Kim, Kwang Ho

    2017-10-04

    The fundamental mechanism of grain growth evolution in the fabrication process from the precursor phase to the perovskite phase is not fully understood despite its importance in achieving high-quality grains in organic-inorganic hybrid perovskites, which are strongly affected by processing parameters. In this work, we investigate the fundamental conversion mechanism from the precursor phase of perovskite to the complete perovskite phase and how the intermediate phase promotes growth of the perovskite grains during the fabrication process. By monitoring the morphological evolution of the perovskite during the film fabrication process, we observed a clear rod-shaped intermediate phase in the highly crystalline perovskite and investigated the role of the nanorod intermediate phase on the growth of the grains of the perovskite film. Furthermore, on the basis of these findings, we developed a simple and effective method to tailor grain properties including the crystallinity, size, and number of grain boundaries, and then utilized the film with the tailored grains to develop perovskite solar cells.

  8. The influence of morphology on charge transport/recombination dynamics in planar perovskite solar cells

    Science.gov (United States)

    Yu, Man; Wang, Yi; Wang, Hao-Yi; Han, Jun; Qin, Yujun; Zhang, Jian-Ping; Ai, Xi-Cheng

    2016-10-01

    The photovoltaic performance of planar perovskite solar cell is significantly influenced by the morphology of perovskite film. In this work, five kinds of devices with different perovskite film morphologies were prepared by varying the concentration of CH3NH3Cl in precursor solutions. We found that best morphology of perovskite film results in the excellent photovoltaic performance with an average efficiency of 15.52% and a champion efficiency of 16.38%. Transient photovoltage and photocurrent measurements are performed to elucidate the mechanism of photoelectric conversion processes, which shows that the charge recombination is effectively suppressed and the charge transport is obviously promoted by optimized morphology.

  9. Understanding perovskite formation through the intramolecular exchange method in ambient conditions

    Science.gov (United States)

    Szostak, Rodrigo; Castro, Jhon A. P.; Marques, Adriano S.; Nogueira, Ana F.

    2017-04-01

    Among the methods to prepare hybrid organic-inorganic perovskite films, the intramolecular exchange method was the first one that made possible to prepare perovskite solar cells with efficiencies higher than 20%. However, perovskite formation by this method is not completely understood, especially in ambient conditions. In this work, perovskite films were prepared by the intramolecular exchange method in ambient conditions. The spin coating speed and the frequency of the MAI solution dripping onto PbI2(DMSO) were varied during the deposition steps. With the combination of these two parameters, a rigid control of the solvent drying was possible. Thus, depending on the chosen conditions, the intermediate MAPb3I8·2DMSO was formed with residual PbI2. Otherwise, direct formation of perovskite film was attained. A mechanism for the direct formation of bulk perovskite was proposed. We also investigated how the posterior thermal annealing affects the crystallinity and defects in perovskite films. With prolonged thermal annealing, the excess of MAI can be avoided, increasing the efficiency and decreasing the hysteresis of the solar cells. The best perovskite solar cell achieved a stabilized power output of 12.9%. The findings of this work pave the way for realizing the fabrication of efficient perovskite solar cells in ambient atmosphere, a very desirable condition for cost-efficient large scale manufacturing of this technology.

  10. The influence of additives in the stoichiometry of hybrid lead halide perovskites

    Science.gov (United States)

    Burgués-Ceballos, Ignasi; Savva, Achilleas; Georgiou, Efthymios; Kapnisis, Konstantinos; Papagiorgis, Paris; Mousikou, Androniki; Itskos, Grigorios; Othonos, Andreas; Choulis, Stelios A.

    2017-11-01

    We investigate the employment of carefully selected solvent additives in the processing of a commercial perovskite precursor ink and analyze their impact on the performance of organometal trihalide perovskite (CH3NH3PbI3-xClx) photovoltaic devices. We provide evidence that the use of benzaldehyde can be used as an effective method to preserve the stoichiometry of the perovskite precursors in solution. Benzaldehyde based additive engineering shows to improve perovskite solid state film morphology and device performance of CH3NH3PbI3-xClx based solar cells.

  11. Superior stability for perovskite solar cells with 20% efficiency using vacuum co-evaporation.

    Science.gov (United States)

    Zhu, Xuejie; Yang, Dong; Yang, Ruixia; Yang, Bin; Yang, Zhou; Ren, Xiaodong; Zhang, Jian; Niu, Jinzhi; Feng, Jiangshan; Liu, Shengzhong Frank

    2017-08-31

    Chemical composition and film quality are two key figures of merit for large-area high-efficiency perovskite solar cells. To date, all studies on mixed perovskites have used solution-processing, which results in imperfect surface coverage and pin-holes generated during solvent evaporation, execrably influencing the stability and efficiency of perovskite solar cells. Herein, we report our development using a vacuum co-evaporation deposition method to fabricate pin-hole-free cesium (Cs)-substituted perovskite films with complete surface coverage. Apart from the simplified procedure, the present method also promises tunable band gap, reduced trap-state density and longer carrier lifetime, leading to solar cell efficiency as high as 20.13%, which is among the highest reported for planar perovskite solar cells. The splendid performance is attributed to superior merits of the Cs-substituted perovskite film including tunable band gap, reduced trap-state density and longer carrier lifetime. Moreover, the Cs-substituted perovskite device without encapsulation exhibits significantly higher stability in ambient air compared with the single-component counterpart. When the Cs-substituted perovskite solar cells are stored in dark for one year, the PCE remains at 19.25%, degrading only 4.37% of the initial efficiency. The excellent stability originates from reduced lattice constant and relaxed strain in perovskite lattice by incorporating Cs cations into the crystal lattice, as demonstrated by the positive peak shifts and reduced peak width in X-ray diffraction analysis.

  12. Perovskites as electrodes of solid cells in sensitive elements of oxygen ion

    International Nuclear Information System (INIS)

    Gandurska, J.; Sniezynska, I.; Marek, A.; Szwagierczak, D.; Kulawik, J.

    1997-01-01

    The perovskite family comprises many compounds used in electronic applications. In this work perovskite materials based on LaCrO 3 were investigated, destined for electrodes of solid electrolyte oxygen sensors. lanthanum chromite powders modified by calcium, strontium and aluminium were prepared by the coprecipitation-calcination technique. The powders were examined using thermal analysis, x-ray diffraction analysis, scanning electron microscopy and transmission electron microscopy. Introductory studies of electromotive force of oxygen cells with yttria stabilized zirconia as solid electrolyte and perovskite-based electrodes proved that it is possible to replace expensive Pt electrodes by much cheaper perovskite ones. (author)

  13. Magnetic properties of rare earth oxides with perovskite structure

    International Nuclear Information System (INIS)

    Hinatsu, Yukio

    2008-01-01

    A perovskite composite oxide is represented by the general formula of ABO 3 . Cations at the B site characterize magnetic properties of the oxide. Many studies have been accumulated for transition metal elements at the B sites. In this report the studies of rare earth elements at the B sites are reviewed. In rare elements, tetravalent ions such as Ce 4+ , Pr 4+ and Tb 4+ can occupy the B sites with Ba and Sr ions at the A sites. Both the SrTbO 3 and BaTbO 3 have an orthorhombic structure and show the antiferromagnetic transition at about 33 K, which is originated from terbium ions coupled antiferromagnetically with the six neighboring terbium ions. A tetravalent praseodymium perovskite SrPrO 3 shows no existence of the magnetic ordering down to 2.0 K. This is in contrast to the result of isomorphous BaPrO 3 , which shows an antiferromagnetic transition at 11.5 K. A double perovskite structure is represented by the formula A 2 LnMO 6 (A=Ba, Sr, Ca; M=Ru, Ir). In a double perovskite compound Ba 2 PrRuO 6 , the Pr 3+ and Ru 5+ ions are arranged with regularity over the six-coordinate B sites. This compound transforms to an antiferromagnetic state below 117 K. Antiferromagnetic transition temperatures T N for isomorphous Sr and Ca show a clear tendency, T N (A=Ba)>T N (Sr)>T N (Ca), in the compounds with the same rare earth elements (Ln). The 6H-perovskite structure Ba 3 LnRu 2 O 9 consists of linkages between LnO 6 octahedra and Ru 2 O 9 dimers made from face-shared RuO 6 octahedra. The 6H-perovskite structure Ba 3 MRu 2 O 9 (M=Sc, Y, La, Nd-Gd, Dy-Lu) have the valence state of Ba 3 M 3+ Ru 2 4.5+ O 9 . The magnetic susceptibilities show a broad maximum at 135-370 K. This magnetic behavior is ascribed to the antiferromagnetic coupling between two Ru ions in a Ru 2 O 9 dimer and to the magnetic interaction between the Ru 2 O 9 dimers. (author)

  14. Meniscus-assisted solution printing of large-grained perovskite films for high-efficiency solar cells

    Science.gov (United States)

    He, Ming; Li, Bo; Cui, Xun; Jiang, Beibei; He, Yanjie; Chen, Yihuang; O'Neil, Daniel; Szymanski, Paul; Ei-Sayed, Mostafa A.; Huang, Jinsong; Lin, Zhiqun

    2017-07-01

    Control over morphology and crystallinity of metal halide perovskite films is of key importance to enable high-performance optoelectronics. However, this remains particularly challenging for solution-printed devices due to the complex crystallization kinetics of semiconductor materials within dynamic flow of inks. Here we report a simple yet effective meniscus-assisted solution printing (MASP) strategy to yield large-grained dense perovskite film with good crystallization and preferred orientation. Intriguingly, the outward convective flow triggered by fast solvent evaporation at the edge of the meniscus ink imparts the transport of perovskite solutes, thus facilitating the growth of micrometre-scale perovskite grains. The growth kinetics of perovskite crystals is scrutinized by in situ optical microscopy tracking to understand the crystallization mechanism. The perovskite films produced by MASP exhibit excellent optoelectronic properties with efficiencies approaching 20% in planar perovskite solar cells. This robust MASP strategy may in principle be easily extended to craft other solution-printed perovskite-based optoelectronics.

  15. Raman spectra of MgSiO3 . 10% Al2O3-perovskite at various pressures and temperatures

    International Nuclear Information System (INIS)

    Liu Lingun; Irifune, T.

    1995-01-01

    Variations of Raman spectra of MgSiO 3 . 10% Al 2 O 3 -perovskite were investigated up to about 270 kbar at room temperature and in the range 108-425 K at atmospheric pressure. Like MgSiO 3 -perovskite, the Raman frequencies of MgSiO 3 . 10% Al 2 O 3 -perovskite increase nonlinearly with increasing pressure and decrease linearly with increasing temperature within the experimental uncertainties and the range investigated. A comparison of these data with those of MgSiO 3 -perovskite suggests that MgSiO 3 . 10% Al 2 O 3 -perovskite is slightly more compressible than MgSiO 3 -perovskite, and that the volume thermal expansion for MgSiO 3 . 10% Al 2 O 3 -perovskite is also slightly greater than that for MgSiO 3 -perovskite. (orig.)

  16. Parity-Forbidden Transitions and Their Impact on the Optical Absorption Properties of Lead-Free Metal Halide Perovskites and Double Perovskites.

    Science.gov (United States)

    Meng, Weiwei; Wang, Xiaoming; Xiao, Zewen; Wang, Jianbo; Mitzi, David B; Yan, Yanfa

    2017-07-06

    Using density functional theory calculations, we analyze the optical absorption properties of lead (Pb)-free metal halide perovskites (AB 2+ X 3 ) and double perovskites (A 2 B + B 3+ X 6 ) (A = Cs or monovalent organic ion, B 2+ = non-Pb divalent metal, B + = monovalent metal, B 3+ = trivalent metal, X = halogen). We show that if B 2+ is not Sn or Ge, Pb-free metal halide perovskites exhibit poor optical absorptions because of their indirect band gap nature. Among the nine possible types of Pb-free metal halide double perovskites, six have direct band gaps. Of these six types, four show inversion symmetry-induced parity-forbidden or weak transitions between band edges, making them not ideal for thin-film solar cell applications. Only one type of Pb-free double perovskite shows optical absorption and electronic properties suitable for solar cell applications, namely, those with B + = In, Tl and B 3+ = Sb, Bi. Our results provide important insights for designing new metal halide perovskites and double perovskites for optoelectronic applications.

  17. Full coverage of perovskite layer onto ZnO nanorods via a modified sequential two-step deposition method for efficiency enhancement in perovskite solar cells

    Science.gov (United States)

    Ruankham, Pipat; Wongratanaphisan, Duangmanee; Gardchareon, Atcharawon; Phadungdhitidhada, Surachet; Choopun, Supab; Sagawa, Takashi

    2017-07-01

    Full coverage of perovskite layer onto ZnO nanorod substrates with less pinholes is crucial for achieving high-efficiency perovskite solar cells. In this work, a two-step sequential deposition method is modified to achieve an appropriate property of perovskite (MAPbI3) film. Surface treatment of perovskite layer and its precursor have been systematically performed and their morphologies have been investigated. By pre-wetting of lead iodide (PbI2) and letting it dry before reacting with methylammonium iodide (MAI) provide better coverage of perovskite film onto ZnO nanorod substrate than one without any treatment. An additional MAI deposition followed with toluene drop-casting technique on the perovskite film is also found to increase the coverage and enhance the transformation of PbI2 to MAPbI3. These lead to longer charge carrier lifetime, resulting in an enhanced power conversion efficiency (PCE) from 1.21% to 3.05%. The modified method could been applied to a complex ZnO nanorods/TiO2 nanoparticles substrate. The enhancement in PCE to 3.41% is observed. These imply that our introduced method provides a simple way to obtain the full coverage and better transformation to MAPbI3 phase for enhancement in performances of perovskite solar cells.

  18. Growth of MAPbBr3 perovskite crystals and its interfacial properties with Al and Ag contacts for perovskite solar cells

    Science.gov (United States)

    Najeeb, Mansoor Ani; Ahmad, Zubair; Shakoor, R. A.; Alashraf, Abdulla; Bhadra, Jolly; Al-Thani, N. J.; Al-Muhtaseb, Shaheen A.; Mohamed, A. M. A.

    2017-11-01

    In this work, the MAPbBr3 perovskite crystals were grown and the interfacial properties of the poly-crystalline MAPbBr3 with Aluminum (Al) and Silver (Ag) contacts has been investigated. MAPbBr3 crystals are turned into the poly-crystalline pellets (PCP) using compaction technique and the Al/PCP, Al/interface layer/PCP, Ag/PCP, and Ag/interface layer/PCP contacts were investigated. Scanning Electron Microscopic (SEM), Energy-dispersive X-ray spectroscopy (EDX) and current-voltage (I-V) characteristic technique were used to have an insight of the degradation mechanism happening at the Metal/perovskite interface. The Ag/PCP contact appears to be stable, whereas Al is found to be highly reactive with the MAPbBr3 perovskite crystals due to the infiltration setback of Al in to the perovskite crystals. The interface layer showed a slight effect on the penetration of Al in to the perovskite crystals however it does not seem to be an appropriate solution. It is noteworthy that the stability of the underlying metal/perovskite contact is very crucial towards the perovskite solar cells with extended device lifetime.

  19. Thermochemical and thermophysical properties of alkaline-earth perovskites

    International Nuclear Information System (INIS)

    Yamanaka, Shinsuke; Kurosaki, Ken; Maekawa, Takuji; Matsuda, Tetsushi; Kobayashi, Shin-ichi; Uno, Masayoshi

    2005-01-01

    In order to contribute to safety evaluation of high burnup oxide fuels, we studied the thermochemical and thermophysical properties of alkaline-earth perovskites known as oxide inclusions. Polycrystalline samples of alkaline-earth perovskites, BaUO 3 , BaZrO 3 , BaCeO 3 , BaMoO 3 , SrTiO 3 , SrZrO 3 , SrCeO 3 , SrMoO 3 , SrHfO 3 and SrRuO 3 , were prepared and the thermal expansion coefficient, melting temperature, elastic moduli, Debye temperature, microhardness, heat capacity, and thermal conductivity were measured. The relationship between some physical properties was studied

  20. The Surface of Hybrid Perovskite Crystals: A Boon or Bane

    KAUST Repository

    Banavoth, Murali

    2017-03-03

    Hybrid perovskite single crystals have garnered tremendous research attention and are expected to be next-generation materials for high-efficiency photoactive devices. Therefore, it is fundamentally important to understand the 8 relationship between the optoelectronic properties of these materials and the marginally exploited surface chemistry in ambient air. For instance, a strong surface disorder, including hydration and ion migration, can possibly lead to extremely different optical and electronic properties at the surface compared to the bulk of the single crystal (SC). From this perspective, we evaluate the key variables that underlie the perovskite SC surface restructuring in ambient air and discuss their merits and limitations. In addition, a comprehensive picture of surface disordering, the remarkable change in the charge carrier dynamics and carrier mobility, surface hydration, and the effect of ion migration on the surface behavior will be discussed. Finally, surface passivation methods are highlighted to resolve or overcome the challenges for device integration.