The new Zintl phases Eu{sub 21}Cd{sub 4}Sb{sub 18} and Eu{sub 21}Mn{sub 4}Sb{sub 18}

Energy Technology Data Exchange (ETDEWEB)

Wang, Yi; Darone, Gregory M.; Bobev, Svilen, E-mail: bobev@udel.edu

2016-06-15

Crystals of two new Zintl compounds, Eu{sub 21}Mn{sub 4}Sb{sub 18} and Eu{sub 21}Cd{sub 4}Sb{sub 18} have been synthesized using the molten metal flux method, and their structures have been established by single-crystal X-ray diffraction. Both compounds are isotypic and crystallize in the monoclinic space group C2/m (No. 12, Z=4). The structures are based on edge- and corner-shared MnSb{sub 4} or CdSb{sub 4} tetrahedra, which make octameric [Mn{sub 8}Sb{sub 22}] or [Cd{sub 8}Sb{sub 22}] polyanions. Homoatomic Sb–Sb bonds are present in both structures. The Eu atoms take the role of Eu{sup 2+}cations with seven unpaired 4f electrons, as suggested by the temperature-dependent magnetization measurements. The magnetic susceptibilities of Eu{sub 21}Mn{sub 4}Sb{sub 18} and Eu{sub 21}Cd{sub 4}Sb{sub 18} indicate that both phases order anti-ferromagnetically with Néel temperatures of ca. 7 K and ca. 10 K, respectively. The unpaired 3d electrons of the Mn atoms in Eu{sub 21}Mn{sub 4}Sb{sub 18} do contribute to the magnetic response, however, the bulk magnetization measurements do not provide evidence for long-range ordering of the Mn spins down to 5 K. Electrical resistivity measurements suggest that both compounds are narrow band gap semiconductors. - Graphical abstract: Eu{sub 21}Mn{sub 4}Sb{sub 18} and Eu{sub 21}Cd{sub 4}Sb{sub 18} have complex monoclinic structures, based on MnSb{sub 4} and CdSb{sub 4} tetrahedra, both edge- and corner-shared. A perspective of the crystal structure is shown, as viewed along the b axis. Display Omitted - Highlights: • Eu{sub 21}Mn{sub 4}Sb{sub 18} and Eu{sub 21}Cd{sub 4}Sb{sub 18} are novel compounds in the respective ternary phase diagrams. • For both structures, the Zintl-Klemm rules are followed, and both are small gap semiconductors. • Eu{sub 21}Mn{sub 4}Sb{sub 18} and Eu{sub 21}Cd{sub 4}Sb{sub 18} are air-stable Zintl phases and could be new thermoelectric materials.

K2Ln2As2Se9 (Ln = Sm, Gd): the first quaternary rare-earth selenoarsenate compounds with a 3D framework containing chairlike As2Se4 units.

Science.gov (United States)

Wu, Yuandong; Bensch, Wolfgang

2009-04-06

The new compounds K(2)Ln(2)As(2)Se(9) (Ln = Sm, Gd) were obtained by applying the reactive flux method. The structure consists of a three-dimensional (3D) [Ln(2)As(2)Se(9)](2-) framework with K(+) ion-filling tunnels running along the b axis. The two unique Ln(3+) cations are coordinated by two Se(2)(2-) dumbbells, two AsSe(3)(3-) pyramids, and one chairlike As(2)Se(4)(2-) unit in a bicapped trigonal-prismatic geometry. The Ln(3+)-centered trigonal prisms share triangular faces with neighboring prisms, forming one-dimensional chains along the b axis. These chains are linked to each other to form layers by sharing Se(2-) anions on the capped sites of the trigonal prisms. The As(2)Se(4) units connect these layers to form the 3D framework.

Crystallographic study of the intermediate compounds SbZn, Sb3Zn4 and Sb2Zn3

International Nuclear Information System (INIS)

Adjadj, Fouzia; Belbacha, El-djemai; Bouharkat, Malek; Kerboub, Abdellah

2006-01-01

The processes of development of semiconductor ceramics made up of bismuth, antimony and zinc often require during their preparation to know the nature of the involved phases. For that, it is always essential to refer to the diagrams of balance between phases of the binary systems or ternary. We presented in this work the study by X-rays diffraction relating to the intermediate compounds SbZn, Sb 3 Zn 4 and Sb 2 Zn 3 . The analysis by X-rays is often useful to give supplement the results of the other experimental methods

[Sb{sub 4}Au{sub 4}Sb{sub 4}]{sup 2−}: A designer all-metal aromatic sandwich

Energy Technology Data Exchange (ETDEWEB)

Tian, Wen-Juan; You, Xue-Rui [Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China); Guo, Jin-Chang [Department of Chemistry, Xinzhou Teachers University, Xinzhou 034000 (China); Li, Da-Zhi, E-mail: hj.zhai@sxu.edu.cn, E-mail: ldz005@126.com [Department of Chemical Engineering, Binzhou University, Binzhou 256603 (China); Wang, Ying-Jin [Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China); Department of Chemistry, Xinzhou Teachers University, Xinzhou 034000 (China); Sun, Zhong-Ming [State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Zhai, Hua-Jin, E-mail: hj.zhai@sxu.edu.cn, E-mail: ldz005@126.com [Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan 030006 (China); State Key Laboratory of Quantum Optics and Quantum Optics Devices, Shanxi University, Taiyuan 030006 (China)

2016-07-28

We report on the computational design of an all-metal aromatic sandwich, [Sb{sub 4}Au{sub 4}Sb{sub 4}]{sup 2−}. The triple-layered, square-prismatic sandwich complex is the global minimum of the system from Coalescence Kick and Minima Hopping structural searches. Following a standard, qualitative chemical bonding analysis via canonical molecular orbitals, the sandwich complex can be formally described as [Sb{sub 4}]{sup +}[Au{sub 4}]{sup 4−}[Sb{sub 4}]{sup +}, showing ionic bonding characters with electron transfers in between the Sb{sub 4}/Au{sub 4}/Sb{sub 4} layers. For an in-depth understanding of the system, one needs to go beyond the above picture. Significant Sb → Au donation and Sb ← Au back-donation occur, redistributing electrons from the Sb{sub 4}/Au{sub 4}/Sb{sub 4} layers to the interlayer Sb–Au–Sb edges, which effectively lead to four Sb–Au–Sb three-center two-electron bonds. The complex is a system with 30 valence electrons, excluding the Sb 5s and Au 5d lone-pairs. The two [Sb{sub 4}]{sup +} ligands constitute an unusual three-fold (π and σ) aromatic system with all 22 electrons being delocalized. An energy gap of ∼1.6 eV is predicted for this all-metal sandwich. The complex is a rare example for rational design of cluster compounds and invites forth-coming synthetic efforts.

The Cu-Sb-Se phase system at temperatures between 350 and 700 degree C

DEFF Research Database (Denmark)

Karup-Møller, Sven

1999-01-01

Phase relations were determined in the Cu-Sb-Se phase system at 300o, 400o, 450o, 500o, 600o and 700oC. Five three-component phases are present at 300oC: permingeatite (Cu3SbSe4), phase A (Cu3SbSe3, the Se-equivalent to skinnerite Cu3SbS3), phase B (CuSbSe2, the Se-equivalent to chalcostibite Cu......SbS2), phase C (Cu5.04Sb35.9Se59.1) and phase D (Cu38.8Sb6.10Se55.1). An X-ray crystallographic study is currently in progress on phase C. Phase D is present in insufficient amounts for such a study. At 400oC phase C and D does not exist and at 500oC all solid ternary phase are absent. At 450oC two...

Ionothermal Synthesis, Structure, and Bonding of the Catena -Heteropolycation 1 ∞ [Sb 2 Se 2 ] +

KAUST Repository

Groh, Matthias F.

2015-01-26

The reaction of antimony and selenium in the Lewis-acidic ionic liquid 1-butyl-3-methyl-imidazolium tetrachloridoaluminate, [BMIm]Cl•4.7AlCl3, yielded dark-red crystals of [Sb2Se2]AlCl4. The formation starts above 160 ° C; at about 190 ° C, irreversible decomposition takes place. The compound crystallizes in the triclinic space group P 1¯ with a = 919.39(2) pm, b = 1137.92(3) pm, c = 1152.30(3) pm, α = 68.047(1)° , β = 78.115(1)° , γ = 72.530(1)° , and Z = 4. The structure is similar to that of [Sb2Te2]AlCl4 but has only half the number of crystallographically independent atoms. Polycationic chains 1∞ [Sb2Se2]+ form a pseudo-hexagonal arrangement along [011¯] ], which is interlaced by tetrahedral AlCl4 - groups. The catena-heteropolycation 1∞ [Sb2Se2]+ is a sequence of three different four-membered [Sb2Se2 ] rings. The chemical bonding scheme, established from the topological analysis of the real-space bonding indicator ELI-D, includes significantly polar covalent bonding in four-member rings withinthepolycation.Theringsareconnectedintoaninfinitechainbyhomonuclear non-polar Sb-Sb bonds and highly polar Sb-Se bonds. Half of the selenium atoms are three-bonded.

Enhanced electrical transport and thermoelectric properties in Ni doped Cu3SbSe4

Science.gov (United States)

Kumar, Aparabal; Dhama, P.; Das, Anish; Sarkar, Kalyan Jyoti; Banerji, P.

2018-05-01

In this study, we report the enhanced thermoelectric performance of Cu3SbSe4 by Ni doping at Cu site. Cu3-xNixSbSe4 (x = 0, 0.01, 0.03, 0.05) were prepared by melt growth, ball milling followed by spark plasma sintering. Structural characterization, phase analysis and surface morphology were carried out using X-ray diffraction, field emission scanning electron microscopy and energy dispersive X-ray spectroscopy. Electrical and thermal properties of all the samples were investigated in the temperature range 300 - 650 K. Decrease in electrical resistivity with Ni doping due to increase in carrier concentration with enhanced Seebeck coefficient via increase in density of state near the Fermi level gives a remarkably high power factor. At the same time, thermal conductivity was found to decrease due to increased carrier-phonon scattering and acoustic phonon scattering. Consequently, a remarkable enhancement in the thermoelectric figure of merit (ZT˜ 0.65) of Cu3-xNixSbSe4 was achieved for x = 0.01 sample. Thus, Ni doping is an effective approach to improve the efficiency of Cu3SbSe4.

AgSbSe2 and AgSb(S,Se)2 thin films for photovoltaic applications

International Nuclear Information System (INIS)

Garza, J.G.; Shaji, S.; Rodriguez, A.C.; Das Roy, T.K.; Krishnan, B.

2011-01-01

Silver antimony selenide (AgSbSe 2 ) thin films were prepared by heating sequentially deposited multilayers of antimony sulphide (Sb 2 S 3 ), silver selenide (Ag 2 Se), selenium (Se) and silver (Ag). Sb 2 S 3 thin film was prepared from a chemical bath containing SbCl 3 and Na 2 S 2 O 3 , Ag 2 Se from a solution containing AgNO 3 and Na 2 SeSO 3 and Se thin films from an acidified solution of Na 2 SeSO 3 , at room temperature on glass substrates. Ag thin film was deposited by thermal evaporation. The annealing temperature was 350 deg. C in vacuum (10 -3 Torr) for 1 h. X-ray diffraction analysis showed that the thin films formed were polycrystalline AgSbSe 2 or AgSb(S,Se) 2 depending on selenium content in the precursor films. Morphology and elemental analysis of these films were done using scanning electron microscopy and energy dispersive X-ray spectroscopy. Optical band gap was evaluated from the UV-visible absorption spectra of these films. Electrical characterizations were done using Hall effect and photocurrent measurements. A photovoltaic structure: glass/ITO/CdS/AgSbSe 2 /Al was formed, in which CdS was deposited by chemical bath deposition. J-V characteristics of this structure showed V oc = 435 mV and J sc = 0.08 mA/cm 2 under illumination using a tungsten halogen lamp. Preparation of a photovoltaic structure using AgSbSe 2 as an absorber material by a non-toxic selenization process is achieved.

Eu9Cd4-xCM2+x-y□ySb9: Ca9Mn4Bi9-type structure stuffed with coinage metals (Cu, Ag, and Au) and the challenges with classical valence theory in describing these possible zintl phases.

Science.gov (United States)

Kazem, Nasrin; Hurtado, Antonio; Klobes, Benedikt; Hermann, Raphaël P; Kauzlarich, Susan M

2015-02-02

The synthesis, crystal structure, magnetic properties, and europium Mössbauer spectroscopy of the new members of the 9-4-9 Zintl family of Eu(9)Cd(4-x)CM(2+x-y)□(y)Sb(9) (CM = coinage metal: Au, Ag, and Cu) are reported. These compounds crystallize in the Ca(9)Mn(4)Bi(9) structure type (9-4-9) with the 4g interstitial site almost half-occupied by coinage metals; these are the first members in the 9-4-9 family where the interstitial positions are occupied by a monovalent metal. All previously known compounds with this structure type include divalent interstitials where these interstitials are typically the same as the transition metals in the anionic framework. Single-crystal magnetic susceptibility data indicate paramagnetic behavior for all three compounds with antiferromagnetic ordering below 10 K (at 100 Oe) that shifts to lower temperature (x)CM(2+x-y)□(y)Sb(9) at 50 and 6.5 K in order to evaluate the valence of Eu cations. Although the Zintl formalism states that the five crystallographically distinct Eu sites in Eu(9)Cd(4-x)CM(2+x-y)□(y)Sb9 should bear Eu(2+), the Mössbauer spectral isomer shifts are clearly indicative of both 2+ and 3+ valence of the Eu cations with the Cu- and Au-containing compounds showing higher amounts of Eu(3+). This electronic configuration leads to an excess of negative charge in these compounds that contradicts the expected valence-precise requirement of Zintl phases. The spectra obtained at 6.5 K reveal magnetic ordering for both Eu(2+) and Eu(3+). The field dependence of Eu(2+) indicates two distinct magnetic sublattices, with higher and lower fields, and of a small field for Eu(3+). The site symmetry of the five Eu sites is not distinguishable from the Mössbauer data.

Theoretical study of defects Cu{sub 3}SbSe{sub 4}: Search for optimum dopants for enhancing thermoelectric properties

Energy Technology Data Exchange (ETDEWEB)

Do, Dat T., E-mail: dodat@msu.edu; Mahanti, S.D., E-mail: mahanti@pa.msu.edu

2015-03-15

Highlights: • We present the first systematic study of defects in Cu{sub 3}SbSe{sub 4}. • Possible n-type and p-type dopants are suggested for Cu and Sb site. • Transition-metal substitutions on Sb potentially improve thermoelectric properties. • Transition-metal substitutions on Se strongly distort local crystal geometry. • p-type behavior of as synthesized Cu{sub 3}SbSe{sub 4} is most likely due to Cu. - Abstract: Cu{sub 3}SbSe{sub 4} is a promising thermoelectric material due to high thermopower (>400μV/K) at 300 K and higher. Although it has a simple crystal structure derived from zinc blende structure, previous work has shown that the physics of band gap formation is quite subtle due to the importance of active lone pair (5s{sup 2}) of Sb and the non-local exchange interaction between these and Se 5p electrons. Since for any application of semiconductors understanding the properties of defects is essential, we discuss the results of a systematic study of several point defects in Cu{sub 3}SbSe{sub 4} including vacancies and substitutions for each of the components. First principles calculations using density functional theory show that among variety of possible dopants, p-type doping can be done by substituting Sb with group IV elements including Sn, Ge, Pb and Ti and n-type doping can be done by replacing Cu by Mg, Zn. Doping at the Se site appears to be rather difficult. Electronic structure calculations also suggest that the p-type behavior seen in nominally pure Cu{sub 3}SbSe{sub 4} is most likely due to Cu vacancy rather than Se vacancy.

Lead-free Perovskite Materials (NH4 )3 Sb2 Ix Br9-x.

Science.gov (United States)

Zuo, Chuantian; Ding, Liming

2017-06-01

A family of perovskite light absorbers (NH 4 ) 3 Sb 2 I x Br 9-x (0≤x≤9) was prepared. These materials show good solubility in ethanol, a low-cost, hypotoxic, and environmentally friendly solvent. The light absorption of (NH 4 ) 3 Sb 2 I x Br 9-x films can be tuned by adjusting I and Br content. The absorption onset for (NH 4 ) 3 Sb 2 I x Br 9-x films changes from 558 nm to 453 nm as x changes from 9 to 0. (NH 4 ) 3 Sb 2 I 9 single crystals were prepared, exhibiting a hole mobility of 4.8 cm 2  V -1  s -1 and an electron mobility of 12.3 cm 2  V -1  s -1 . (NH 4 ) 3 Sb 2 I 9 solar cells gave an open-circuit voltage of 1.03 V and a power conversion efficiency of 0.51 %. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The crystal structure of Cu9.1(1)TeSb3, a stuffed derivative of Cr3Si

DEFF Research Database (Denmark)

Søtofte, Inger; Makovicky, E.; Karup-Møller, Sven

1998-01-01

The intermetallic compound Cu9.1(1)TeSb3 prepared at 973 K is an ordered member of the solid solution Cu64Te31Sb5-Cu70Te8Sb22 which also exists, for more limited composition ranges, between 673 K and 1173 K. It is a stuffed derivative of the structure type A15 (Cr3Si). Te is surrounded by twelve 3....../4-occupied Cu-positions in the vertices of a cubically-deformed icosahedron (Cu-Te = 2.614 Å) which itself is nested in an Sb-icosahedron (Cu-Sb = 2.777 Å (x2) and 2.603 Å). The Sb array corresponds to the Cr array in Cr3Si....

Analysis of the 4d9-(4d86p + 4p54d10) transitions of Sb VII and the strongest transitions of the 4d9-4d84f array of Sb VII and Te VIII

International Nuclear Information System (INIS)

Kildiyarova, R.R.; Churilov, S.S.; Joshi, Y.N.; Ryabtsev, A.N.

1995-01-01

The spectra of antimony and tellurium were photographed in the 100-200 A region on grazing incidence spectrographs at Moscow, Russia and NIST, U.S.A. laboratories. The 4d 9 -[4d 8 6p + 4p 5 4d 10 ] transition array of Sb VII was analyzed. 31 levels in Sb VII were established. 41 new lines in Sb VII belonging to the 4d 9 -(4p 5 4d 10 + 4d 8 6p) transition array have been classified. Seven lines each in Sb VII and Te VIII belonging to the 4d 9 -4d 8 4f transition array have been classified. Parametric least-squares-fitted calculations involving configuration interaction have been carried out to interpret the spectrum satisfactorily. (orig.)

Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2

KAUST Repository

Alsaleh, Najebah Mohammed Abdullah; Singh, Nirpendra; Schwingenschlö gl, Udo

2016-01-01

The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.

Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2

KAUST Repository

Alsaleh, Najebah Mohammed Abdullah

2017-01-08

The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.

Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2

KAUST Repository

Alsaleh, Najebah M.

2016-09-26

The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling for the thermoelectric properties. The calculated band gaps of the bulk compounds are in agreement with experiments and significantly higher than those of the monolayers, which thus show lower Seebeck coefficients. Since also the electrical conductivity is lower, the monolayers are characterized by lower power factors. Therefore, interlayer coupling is found to be essential for the excellent thermoelectric response of CuSbS2 and CuSbSe2, even though it is weak.

AgSbSe{sub 2} and AgSb(S,Se){sub 2} thin films for photovoltaic applications

Energy Technology Data Exchange (ETDEWEB)

Garza, J.G. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Shaji, S. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Facultad de Ingenieria Mecanica y Electrica, CIIDIT - Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon (Mexico); Rodriguez, A.C.; Das Roy, T.K. [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Krishnan, B., E-mail: kbindu_k@yahoo.com [Facultad de Ingenieria Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, San Nicolas de los Garza, Nuevo Leon (Mexico); Facultad de Ingenieria Mecanica y Electrica, CIIDIT - Universidad Autonoma de Nuevo Leon, Apodaca, Nuevo Leon (Mexico)

2011-10-01

Silver antimony selenide (AgSbSe{sub 2}) thin films were prepared by heating sequentially deposited multilayers of antimony sulphide (Sb{sub 2}S{sub 3}), silver selenide (Ag{sub 2}Se), selenium (Se) and silver (Ag). Sb{sub 2}S{sub 3} thin film was prepared from a chemical bath containing SbCl{sub 3} and Na{sub 2}S{sub 2}O{sub 3}, Ag{sub 2}Se from a solution containing AgNO{sub 3} and Na{sub 2}SeSO{sub 3} and Se thin films from an acidified solution of Na{sub 2}SeSO{sub 3}, at room temperature on glass substrates. Ag thin film was deposited by thermal evaporation. The annealing temperature was 350 deg. C in vacuum (10{sup -3} Torr) for 1 h. X-ray diffraction analysis showed that the thin films formed were polycrystalline AgSbSe{sub 2} or AgSb(S,Se){sub 2} depending on selenium content in the precursor films. Morphology and elemental analysis of these films were done using scanning electron microscopy and energy dispersive X-ray spectroscopy. Optical band gap was evaluated from the UV-visible absorption spectra of these films. Electrical characterizations were done using Hall effect and photocurrent measurements. A photovoltaic structure: glass/ITO/CdS/AgSbSe{sub 2}/Al was formed, in which CdS was deposited by chemical bath deposition. J-V characteristics of this structure showed V{sub oc} = 435 mV and J{sub sc} = 0.08 mA/cm{sup 2} under illumination using a tungsten halogen lamp. Preparation of a photovoltaic structure using AgSbSe{sub 2} as an absorber material by a non-toxic selenization process is achieved.

Hydrazine-hydrothermal syntheses, characterizations and photoelectrochemical properties of two quaternary chalcogenidoantimonates(III) BaCuSbQ{sub 3} (Q = S, Se)

Energy Technology Data Exchange (ETDEWEB)

Liu, Chang; Hou, Peipei [State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Chai, Wenxiang [College of Materials Science and Engineering, China Jiliang University, Hangzhou 310018 (China); Tian, Jiawei; Zheng, Xuerong; Shen, Yaying; Zhi, Mingjia; Zhou, Chunmei [State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Liu, Yi, E-mail: liuyimse@zju.edu.cn [State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

2016-09-15

Two isostructural quaternary chalcogenidoantimonates(III) BaCuSbQ{sub 3} (Q = S, Se): BaCuSbS{sub 3} (1) and BaCuSbSe{sub 3} (2) have been successfully synthesized through a facile hydrazine-hydrothermal method. Both two compounds crystallize in the orthorhombic space group and feature a three-dimensional (3D) channeled [Cu{sub 2}Sb{sub 2}Q{sub 6}]{sup 4-} framework, which is constructed by the distorted tetrahedral CuQ{sub 4} and pyramid SbQ{sub 3} units via vertex sharing. Both optical properties and theoretical studies show 1 and 2 are semiconductors with narrow band gaps. In addition, their photoelectrochemical properties have been investigated. - Highlights: • BaCuSbQ{sub 3} (Q = S, Se) were synthesized through a hydrazine-hydrothermal method. • BaCuSbQ{sub 3} (Q = S, Se) feature a 3D framework by single-crystal X-ray diffraction. • Experimental and theoretical studies confirm BaCuSbQ{sub 3} (Q = S, Se) are semiconductors. • Photoelectrochemical properties of BaCuSbQ{sub 3} (Q = S, Se) have been investigated.

Photoconductivity in the chalcohalide semiconductor, SbSeI: a new candidate for hard radiation detection.

Science.gov (United States)

Wibowo, Arief C; Malliakas, Christos D; Liu, Zhifu; Peters, John A; Sebastian, Maria; Chung, Duck Young; Wessels, Bruce W; Kanatzidis, Mercouri G

2013-06-17

We investigated an antimony chalcohalide compound, SbSeI, as a potential semiconductor material for X-ray and γ-ray detection. SbSeI has a wide band gap of 1.70 eV with a density of 5.80 g/cm(3), and it crystallizes in the orthorhombic Pnma space group with a one-dimensional chain structure comprised of infinite zigzag chains of dimers [Sb2Se4I8]n running along the crystallographic b axis. In this study, we investigate conditions for vertical Bridgman crystal growth using combinations of the peak temperature and temperature gradients as well as translation rate set in a three-zone furnace. SbSeI samples grown at 495 °C peak temperature and 19 °C/cm temperature gradient with 2.5 mm/h translation rate produced a single phase of columnar needlelike crystals aligned along the translational direction of the growth. The ingot sample exhibited an n-type semiconductor with resistivity of ∼10(8) Ω·cm. Photoconductivity measurements on these specimens allowed us to determine mobility-lifetime (μτ) products for electron and hole carriers that were found to be of similar order of magnitude (∼10(-4) cm(2)/V). Further, the SbSeI ingot with well-aligned, one-dimensional columnar needlelike crystals shows an appreciable response of Ag Kα X-ray.

High-Pressure Synthesis, Structure, and Magnetic Properties of Ge-Substituted Filled Skutterudite Compounds; LnxCo4Sb12−yGey, Ln = La, Ce, Pr, and Nd

Directory of Open Access Journals (Sweden)

Hiroshi Fukuoka

2017-12-01

Full Text Available A series of new Ge-substituted skutterudite compounds with the general composition of LnxCo4Sb12−yGey, where Ln = La, Ce, Pr, and Nd, is prepared by high-pressure and high-temperature reactions at 7 GPa and 800 °C. They have a cubic unit cell and the lattice constant for each compound is 8.9504 (3, 8.94481 (6, 8.9458 (3, and 8.9509 (4 Å for the La, Ce, Pr, and Nd derivatives, respectively. Their chemical compositions, determined by electron prove microanalysis, are La0.57Co4Sb10.1Ge2.38, Ce0.99Co4Sb9.65Ge2.51, Pr0.97Co4Sb9.52Ge2.61, and Nd0.87Co4Sb9.94Ge2.28. Their structural parameters are refined by Rietveld analysis. The guest atom size does not affect the unit cell volume. The Co–Sb/Ge distance mainly determines the unit cell size as well as the size of guest atom site. The valence state of lanthanide ions is 3+.

Buried homojunction in CdS/Sb2Se3 thin film photovoltaics generated by interfacial diffusion

Science.gov (United States)

Zhou, Ying; Li, Yang; Luo, Jiajun; Li, Dengbing; Liu, Xinsheng; Chen, Chao; Song, Huaibing; Ma, Jingyuan; Xue, Ding-Jiang; Yang, Bo; Tang, Jiang

2017-07-01

Antimony selenide (Sb2Se3) emerges as a very promising non-toxic absorber material for thin film photovoltaics, and most of the devices, either in the superstrate or substrate configuration, employed CdS as the buffer layer. Due to the peculiar one-dimensional crystal structure of Sb2Se3, severe interfacial diffusion would be expected. In this letter, the interfacial diffusion in CdS/Sb2Se3 photovoltaics was carefully characterized from a combined material and device physics characterization. The results indicated that a buried homojunction located deep inside the Sb2Se3 absorber layer due to Cd diffusion, instead of the apparent CdS/Sb2Se3 heterojunction, dictated charge separation and device performance in Sb2Se3 thin film solar cells. Cd diffusion converted p-type Sb2Se3 into n-type by introducing a donor level with an activation energy of 0.22 eV. Our studies deepen the understanding of Sb2Se3 photovoltaics and shed light on their further performance optimization.

Ab Initio Molecular Dynamics Studies of Pb m Sb n ( m + n ≤ 9) Alloy Clusters

Science.gov (United States)

Song, Bingyi; Xu, Baoqiang; Yang, Bin; Jiang, Wenlong; Chen, Xiumin; Xu, Na; Liu, Dachun; Dai, Yongnian

2017-10-01

Structure, stability, and dynamics of Pb m Sb n ( m + n ≤ 9) clusters were investigated using ab initio molecular dynamics. Size dependence of binding energies, the second-order energy difference of clusters, dissociation energy, HOMO-LUMO gaps, Mayer bond order, and the diffusion coefficient of Pb m Sb n clusters were discussed. Results suggest that Pb3Sb2, Pb4Sb2, and Pb5Sb4 ( n = 2 or 4) clusters have higher stability than other clusters, which is consistent with previous findings. In case of Pb-Sb alloy, the dynamics results show that Pb4Sb2 (Pb-22.71 wt pct Sb) can exist in gas phase at 1073 K (800 °C), which reasonably explains the azeotropic phenomenon, and the calculated values are in agreement with the experimental results (Pb-22 wt pct Sb).

Simultaneous speciation and preservation of aqueous As, Sb and Se redox couples

Science.gov (United States)

Wu, D.; Pichler, T.

2014-12-01

We developed a new method for the simultaneous speciation analysis of inorganic arsenic (III, V), antimony (III, V) and selenium (IV, VI) in water samples via double-focusing sector field-inductively coupled plasma-mass spectrometry (SF-ICP-MS) coupled to high performance liquid chromatography (HPLC). A Hamilton PRX-X100 anion exchange column with EDTA (pH of 4.7) and 3% methanol as mobile phase was used for species separation. The flow rate was set to 1.5 mL min-1 and a solvent gradient (linear ramp from 5 mM to 30 mM) was applied. The overall analysis time for all six desired species was 11 minutes. The detection limits for As(III), As(V), Sb(III), Sb(V), Se(VI) and Se(IV) were 0.02 μg L-1, 0.06 μg L-1, 0.2 μg L-1, 0.02 μg L-1, 0.2 μg L-1 and 0.4 μg L-1 respectively. The retention times for As(III), As(V), Sb(III), Sb(V), Se(IV) and Se(VI) were 1.70, 2.94, 7.14, 2.28, 3.38 and 9.36 min, respectively. Subsequently, the stability of inorganic As(III, V), Sb(III, V) and Se(IV, VI) species in different water samples (groundwater, lake water and river water) was studied over a time scale of 11 weeks. High concentrations of Fe (25.0 mg/L) and Mn (25.0 mg/L) were added to different matrices to simulate Fe and Mn rich environments. All samples were spiked with 5.0 μg/L As(III, V) and Sb(III, V) and 15.0 μg/L Se(IV, VI).. We investigated several strategies for species preservation, i.e., EDTA only, EDTA combined with acidification (HCl, HNO3, formic acid and acetic acid). The preserved samples were stored at 4 °C in the dark. For comparison, another subsample without any preservation was stored at room temperature in the presence of light. The results showed that a combination EDTA acidified to pH of 3 can be used to preserve all species for at least 11 weeks. While EDTA only (pH = 6) failed to preserve As and Sb species, although Se species were preserved.

Crystal structure, chemical bond and enhanced performance of β-Zn4Sb3 compounds with interstitial indium dopant

International Nuclear Information System (INIS)

Tang, Dingguo; Zhao, Wenyu; Yu, Jian; Wei, Ping; Zhou, Hongyu; Zhu, Wanting; Zhang, Qingjie

2014-01-01

Highlights: • The interstitial In dopant leads to the local structural perturbations in β-Zn 4 Sb 3 . • The simultaneous increases in α and σ are observed in the In-doped Zn 4 Sb 3 compounds. • The In dopant plays different doping behaviors by the dopant contents in the samples. • A maximum ZT of 1.41 at 700 K is achieved for the In-doped Zn 4 Sb 3 compounds. - Abstract: In-doped β-Zn 4 Sb 3 compounds (Zn 4−x In x Sb 3 , 0 ⩽ x ⩽ 0.24) were prepared by melt-quenching and spark plasma sintering technology in the work. The resultant samples were systematically investigated by X-ray diffraction, X-ray photoelectron spectroscopy, differential scanning calorimetry and thermoelectric property measurements. The In dopant was identified to preferentially occupy the interstitial site in β-Zn 4 Sb 3 and led to the local structural perturbations near the 12c Sb2 and 36f Zn1 sites. The Auger parameters of Zn and Sb indicated that the increase in the valence of Zn was attributed to the charge transfer from Zn to In atoms. The binding energies of In 3d 5/2 core level showed that the interstitial In dopant was n-type dopant (In 3+ ) in slightly In-doped Zn 4−x In x Sb 3 , but acted as acceptor and was p-type dopant (In + ) in heavily In-doped ones. The discovery provides a reasonable explanation for the puzzled relation between σ and x for Zn 4−x In x Sb 3 . Simultaneously increasing the electrical conductivity and Seebeck coefficient of Zn 4−x In x Sb 3 can be realized through the local structural perturbations. The significantly enhanced power factor and the intrinsic low thermal conductivity resulted in a remarkable increase in the dimensionless figure of merit (ZT). The highest ZT reached 1.41 at 700 K for Zn 3.82 In 0.18 Sb 3 and increased by 68% compared with that of the undoped β-Zn 4 Sb 3

Photoemission study of the skutterudite compounds CoSb sub 3 and RhSb sub 3

CERN Document Server

Ishii, H; Fujimori, A; Nagamoto, Y; Koyanagi, T; Sofo, J O

2002-01-01

We have studied the electronic structure of the skutterudite compounds CoSb sub 3 and Co(Sb sub 0 sub . sub 9 sub 6 Te sub 0 sub . sub 0 sub 4) sub 3 by photoemission spectroscopy. Valence-band spectra revealed that a significant amount Sb 5p states are present near the Fermi level and are hybridized with Co 3d states just below it. The spectra are well reproduced by the band-structure calculation, suggesting that the effect of electron correlations is not important. When Te is substituted for Sb and n-type carriers are doped into CoSb sub 3 , the spectra are shifted to higher binding energies as described by the rigid-band model. From this shift and the free-electron model for the conduction and valence bands, we have estimated the band gap of CoSb sub 3 to be 0.03-0.04 eV, consistent with transport measurements. Photoemission spectra of RhSb sub 3 have also been measured and revealed expected similarities to and differences from those of CoSb sub 3. Unusual temperature dependence has been observed for the s...

On Some Physical Properties of GeSe3-Sb2Se3-ZnSe Thin Films and Their Radiation Response

International Nuclear Information System (INIS)

Hosni, H.M.M.A.

2010-01-01

Thin films of the chalcogenides GeSe 3 , Sb 2 Se 3 , ZnSe, (GeSe 3 )80(Sb 2 Se 3 )20 and (GeSe 3 )70(Sb 2 Se 3 )10(ZnSe)20, are prepared by thermal evaporation onto glass substrates. The effect of ZnSe incorporation with both GeSe 3 , Sb 2 Se 3 results in amorphous (GeSe 3 )70(Sb 2 Se 3 )10(ZnSe)20 composition as obtained from the X-ray analysis. Electrical measurements reveal a decrease in dc activation energy, ΔEdc, and an increase in ac activation energy, ΔEac, for (GeSe 3 )70(Sb 2 Se 3 )10(ZnSe)20 as compared with (GeSe 3 )80(Sb 2 Se 3 )20. Optical energy gap, Eg, and band tail width, Ee, are estimated in UV/VIS spectral region for fresh and γ-irradiated films, revealing a decrease in Eg and an increase in Ee for ZnSe and (GeSe 3 )70(Sb 2 Se 3 )10(ZnSe)20 compositions, with irradiation dose.

Photoemission of heavy fermion superconductor PrOs4Sb12 and other Pr compounds

International Nuclear Information System (INIS)

Imada, S.; Yamasaki, A.; Sekiyama, A.; Settai, R.; Onuki, Y.; Suga, S.; Sugawara, H.; Sato, H.; Ochiai, A.

2004-01-01

Full text: Strongly correlated electronic states due to Pr 4f electrons found in several Pr compounds have recently been attracting much attention. The Pr 4f electrons are much more localized than in Ce due to the lanthanoid contraction. Therefore, the number of the Pr systems that show strong electron correlation is much smaller than Ce systems. We will present a comparative study of Pr 4f electronic states in such systems as the heavy fermion superconductor PrOs 4 Sb 12 , the Kondo system PrSn 3 and the localized 4f systems Pr 4 X 3 (X = Sb and Bi). The Pr 4f electronic state was probed by means of the Pr 3d → 4f resonant photoemission (RPES). Because the kinetic energy (E K ) of the photoelectrons is as high as ∼ 900 eV, this method is much more bulk sensitive than the 4d → 4f RPES with E K ∼ 100 eV. The energy resolution could be set to about 100 meV by utilizing the soft X-rays from BL25SU in SPring-8 and the SCIENTA SES-200 analyzer. The Pr 4f excitation spectrum of PrSn 3 was found to show a very strong intensity at the Fermi level (E F ). This can be interpreted as the Kondo resonance which has been observed in the Kondo Ce and Yb compounds. In the Pr 4f spectrum of the heavy fermion superconductor PrOs 4 Sb 12 , the intensity at E F was smaller than in PrSn 3 . This clearly shows that the Kondo temperature (T K ) is much lower in PrOs 4 Sb 12 than in PrSn 3 . We have further found a strong excitation energy dependence in the RPES line shape. In the case of Pr 4 X 3 (X = Sb and Bi), the intensity at E B was much smaller than PrSn 3 and PrOs 4 Sb 12 , which is consistent with the localized character of Pr 4f electrons in Pr 4 X 3 . The Pr 4f spectra of these localized systems are qualitatively well reproduced by a cluster model calculation that takes into account the hybridization between the Pr 4f orbital and the conduction and valence bands made up by the X p and Pr 5d states

Electronically- and crystal-structure-driven magnetic structures and physical properties of RScSb (R = rare earth) compounds. A neutron diffraction, magnetization and heat capacity study

Energy Technology Data Exchange (ETDEWEB)

Ritter, C [Institut Lauer-Langevin, Grenoble (France); Dhar, S K [TIFR, Mumbai (India); Kulkarni, R [TIFR, Mumbai (India); Provino, A [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Paudyal, Durga [Ames Lab., Ames, IA (United States); Manfrinetti, Pietro [Inst. SPIN-CNR, Genova (Italy); Univ. of Genova (Italy); Ames Lab., Ames, IA (United States); Gschneidner, Karl A [Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

2014-08-14

The synthesis of the new equiatomic RScSb ( R = La-Nd, Sm, Gd-Tm, Lu, Y) compounds has been recently reported. These rare earth compounds crystallize in two different crystal structures, adopting the CeScSi-type ( I 4/ mmm) for the lighter R (La-Nd, Sm) and the CeFeSi-type (P4 /nmm) structure for the heavier R ( R = Gd-Tm, Lu, Y). Here we report the results of neutron diffraction, magnetization and heat capacity measurements on some of these compounds ( R = Ce, Pr, Nd, Gd and Tb). Band structure calculations have also been performed on CeScSb and GdScGe (CeScSi-type), and on GdScSb and TbScSb (CeFeSi-type) to compare and understand the exchange interactions in CeScSi and CeFeSi structure types. The neutron diffraction investigation shows that all five compounds order magnetically, with the highest transition temperature of 66 K in TbScSb and the lowest of about 9 K in CeScSb. The magnetic ground state is simple ferromagnetic (τ = [0 0 0]) in CeScSb, as well in NdScSb for 32 >T > 22 K. Below 22 K a second magnetic transition, with propagation vector τ = [¼ ¼ 0], appears in NdScSb. PrScSb has a magnetic structure within, determined by mostly ferromagnetic interactions and antiferromagnetic alignment of the Pr-sites connected through the I-centering ( τ = [1 0 0]). A cycloidal spiral structure with a temperature dependent propagation vector τ = [δ δ ½] is found in TbScSb. The results of magnetization and heat capacity lend support to the main conclusions derived from neutron diffraction. As inferred from a sharp peak in magnetization, GdScSb orders antiferromagnetically at 56 K. First principles calculations show lateral shift of spin split bands towards lower energy from the Fermi level as the CeScSi-type structure changes to the CeFeSi-type structure. This rigid shift may force the system to transform from exchange split ferromagnetic state to the antiferromagnetic state in RScSb compounds (as seen for example in GdScSb and TbScSb) and is proposed to

Centrosymmetry vs noncentrosymmetry in La{sub 2}Ga{sub 0.33}SbS{sub 5} and Ce{sub 4}GaSbS{sub 9} based on the interesting size effects of lanthanides: Syntheses, crystal structures, and optical properties

Energy Technology Data Exchange (ETDEWEB)

Zhao, Hua-Jun, E-mail: cszzl772002@yeah.net [Laboratory of Applied Research on the Characteristic Resources in the North of Guizhou Province, School of Chemistry and Chemical Engineering, Zunyi Normal College, Zunyi, Guizhou 563002 (China); State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China)

2016-05-15

Two new quaternary sulfides La{sub 2}Ga{sub 0.33}SbS{sub 5} and Ce{sub 4}GaSbS{sub 9} have been prepared from stoichiometric elements at 1223 K in an evacuated silica tube. Interestingly, La{sub 2}Ga{sub 0.33}SbS{sub 5} crystallizes in the centrosymmetric structure, while Ce{sub 4}GaSbS{sub 9} crystallizes in the noncentrosymmetric structure, which show obvious size effects of lanthanides on the crystal structures of these two compounds. Ce{sub 4}GaSbS{sub 9} belongs to RE{sub 4}GaSbS{sub 9} (RE=Pr, Nd, Sm, Gd–Ho) structure type with a=13.8834(9) Å, b=14.3004(11) Å, c=14.4102(13) Å, V=2861.0(4) Å{sup 3}. The structure features infinite chains of [Ga{sub 2}Sb{sub 2}S{sub 11}{sup 10–}]{sub ∞} propagating along a direction separated by Ce{sup 3+} cations and S{sup 2−} anions. La{sub 2}Ga{sub 0.33}SbS{sub 5} adopts the family of La{sub 4}FeSb{sub 2}S{sub 10}-related structure with a=7.5193(6) Å, c=13.4126(17) Å, V=758.35(13) Å{sup 3}. Its structure is built up from the alternate stacking of La/Sb/S and La/Ga/S 2D building blocks. The La/Sb/S slabs consist of teeter-totter chains of Sb1S{sub 4} seesaws, which are connected via sharing the apexes of μ{sub 4}-S1. Moreover, La1 is positionally disordered with Sb1 and stabilized in a bicapped trigonal prismatic coordination sphere. Between these La/Sb/S slabs, La2S{sub 8} square antiprisms are connected via edge-sharing into 2D building blocks, creating tetrahedral sites partially occupied by the Ga1 atoms. UV/Vis diffuse reflectance spectroscopy study shows that the optical gap of La{sub 2}Ga{sub 0.33}SbS{sub 5} is about 1.76 eV. - Graphical abstract: Two new quaternary sulfides La{sub 2}Ga{sub 0.33}SbS{sub 5} and Ce{sub 4}GaSbS{sub 9} have been prepared by solid-state reactions. Ce{sub 4}GaSbS{sub 9} crystallizes in RE{sub 4}GaSbS{sub 9} (RE=Pr, Nd, Sm, Gd–Ho) structure type, while La{sub 2}Ga{sub 0.33}SbS{sub 5} belongs to the family of La{sub 4}FeSb{sub 2}S{sub 10}-related structure and exhibits an

Synthesis and magnetic properties of layered MnPSxSe3-x (0 < x < 3) and corresponding intercalation compounds of 2,2'-bipyridine

International Nuclear Information System (INIS)

Yan, Xiaobing; Chen, Xingguo; Qin, Jingui

2011-01-01

Graphical abstract: A series of new layered MnPS x Se 3-x (0 x Se 3-x exhibited antiferromagnetism similar to MnPS 3 or MnPSe 3 , but the intercalation of 2,2'-bipyridine can dramatically change the properties of MnPS x Se 3-x slab. Research highlights: → A series of new MnPS x Se 3-x are designed and synthesized for the first time and their layered structure has been determined. → The intercalation chemistry has been initially studied via the intercalation of 2,2'-bipyridine with MnPS x Se 3-x . → The magnetic properties of the series MnPS x Se 3-x and the corresponding intercalation compounds of 2,2'-bipydine have been studied. And the relationship between the structure and the magnetic propertied has been primarily explored. -- Abstract: In this work, we synthesize a series of new MnPS x Se 3-x (0 1-y PS x Se 3-x (bipy) 4y , x = 1.2, 1.8 and 2.4) via the intercalation of 2,2'-bipyridine with MnPS x Se 3-x . XRD results confirm that MnPS x Se 3-x compounds show the layered structure and can be regarded as the solid solution of MnPS 3 and MnPSe 3 . Magnetic measurements indicate that MnPS x Se 3-x compounds exhibit paramagnetism with negative Weiss constant in the paramagnetic temperature region, and an antiferromagnetic phase transition occurs at the Neel temperature. It is found that the magnetic properties of MnPS x Se 3-x slab are dramatically changed after the intercalation of 2,2'-bipyridine, which is close related to the relative ratio of S and Se atom as well as the intralayered Mn 2+ vacancies of MnPS x Se 3-x slab.

Thermodynamic stability studies of Ce-Sb compounds with Fe

Science.gov (United States)

Xie, Yi; Zhang, Jinsuo; Benson, Michael T.; Mariani, Robert D.

2018-02-01

Lanthanide fission products can migrate to the fuel periphery and react with cladding, causing fuel-cladding chemical interaction (FCCI). Adding a fuel additive dopant, such as Sb, can bind lanthanide, such as Ce, into metallic compounds and thus prevent migration. The present study focuses on the thermodynamic stability of Ce-Sb compounds when in contact with the major cladding constituent Fe by conducting diffusion couple tests. Ce-Sb compounds have shown high thermodynamic stability as they did not react with Fe. When Fe-Sb compounds contacted with Ce, Sb was separated out of Fe-Sb compounds and formed the more stable Ce-Sb compounds.

Synthesis, Characterization, and Catalytic Performance of Sb2Se3 Nanorods

Directory of Open Access Journals (Sweden)

Ning Hu

2017-01-01

Full Text Available Antimony selenide has many potential applications in thermoelectric, photovoltaic, and phase-change memory devices. A novel method is described for the rapid and scalable preparation of antimony selenide (Sb2Se3 nanorods in the presence of hydrazine hydrate and/or permanganate at 40°C. Crystalline nanorods are obtained by the addition of hydrazine hydrate in a reaction mixture of antimony acetate and/or chloride and sodium selenite in neutral and basic media, while amorphous nanoparticles are formed by the addition of KMnO4 in a reaction mixture of antimony acetate/chloride and sodium selenite. The powder X-ray diffraction pattern confirms orthorhombic phase crystalline Sb2Se3 for the first and second reactions with lattice parameters a=1.120 nm, b=1.128 nm, and c=0.383 nm and amorphous Sb2Se3 for the third reaction. Scanning electron microscopy (SEM, transmission electron microscopy (TEM, and high-resolution TEM (HRTEM images show the diameter of nanorods for the first and second reactions to be in the order of 100 nm to 150 nm and about 20 nm particles for the third reaction. EDX and XPS suggest that the nanorods are pure Sb2Se3. The UV-vis analysis indicates a band gap of 4.14 and 4.97 eV for the crystalline and amorphous Sb2Se3, respectively, corresponding to a blue shift. The photocatalytic study shows that the decolorization of Rhodamine in solution by nanoparticles is slightly greater than nanorods.

Tetrahedral 1B4Sb nanoclusters in GaP:(B, Sb)

Energy Technology Data Exchange (ETDEWEB)

Elyukhin, V A, E-mail: elyukhin@cinvestav.m [Departamento de Ingenieria Electrica-SEES, CINVESTAV-IPN, Avenida IPN 2508, Col. San Pedro Zacatenco, C. P. 07360, Mexico, D. F. (Mexico)

2009-05-01

Self-assembling conditions of 1B4Sb tetrahedral nanoclusters in GaP doped with boron and Sb isoelectronic impurities are represented in the ultradilute and dilute limits of the boron and Sb contents, respectively. The fulfilled estimates demonstrated the preferential complete or almost complete allocation of boron atoms in 1B4Sb nanoclusters at temperatures of 500 {sup 0}C and 900 {sup 0}C, respectively. The significant decrease of the sum of the free energies of the constituent compounds is the main origin of self-assembling. The reduction of the strain energy is the additional cause of this phenomenon.

Crystal structure, chemical bond and enhanced performance of β-Zn{sub 4}Sb{sub 3} compounds with interstitial indium dopant

Energy Technology Data Exchange (ETDEWEB)

Tang, Dingguo [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Key Laboratory of Catalysis and Materials Science of the State Ethnic Affair Commission and Ministry of Education, South-Central University for Nationalities, Wuhan 430074 (China); Zhao, Wenyu, E-mail: wyzhao@whut.edu.cn [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Yu, Jian; Wei, Ping; Zhou, Hongyu; Zhu, Wanting [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); Zhang, Qingjie, E-mail: zhangqj@whut.edu.cn [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China)

2014-07-15

Highlights: • The interstitial In dopant leads to the local structural perturbations in β-Zn{sub 4}Sb{sub 3}. • The simultaneous increases in α and σ are observed in the In-doped Zn{sub 4}Sb{sub 3} compounds. • The In dopant plays different doping behaviors by the dopant contents in the samples. • A maximum ZT of 1.41 at 700 K is achieved for the In-doped Zn{sub 4}Sb{sub 3} compounds. - Abstract: In-doped β-Zn{sub 4}Sb{sub 3} compounds (Zn{sub 4−x}In{sub x}Sb{sub 3}, 0 ⩽ x ⩽ 0.24) were prepared by melt-quenching and spark plasma sintering technology in the work. The resultant samples were systematically investigated by X-ray diffraction, X-ray photoelectron spectroscopy, differential scanning calorimetry and thermoelectric property measurements. The In dopant was identified to preferentially occupy the interstitial site in β-Zn{sub 4}Sb{sub 3} and led to the local structural perturbations near the 12c Sb2 and 36f Zn1 sites. The Auger parameters of Zn and Sb indicated that the increase in the valence of Zn was attributed to the charge transfer from Zn to In atoms. The binding energies of In 3d{sub 5/2} core level showed that the interstitial In dopant was n-type dopant (In{sup 3+}) in slightly In-doped Zn{sub 4−x}In{sub x}Sb{sub 3}, but acted as acceptor and was p-type dopant (In{sup +}) in heavily In-doped ones. The discovery provides a reasonable explanation for the puzzled relation between σ and x for Zn{sub 4−x}In{sub x}Sb{sub 3}. Simultaneously increasing the electrical conductivity and Seebeck coefficient of Zn{sub 4−x}In{sub x}Sb{sub 3} can be realized through the local structural perturbations. The significantly enhanced power factor and the intrinsic low thermal conductivity resulted in a remarkable increase in the dimensionless figure of merit (ZT). The highest ZT reached 1.41 at 700 K for Zn{sub 3.82}In{sub 0.18}Sb{sub 3} and increased by 68% compared with that of the undoped β-Zn{sub 4}Sb{sub 3}.

Raman spectra of the system TeCl4-SbCl5

International Nuclear Information System (INIS)

Brockner, W.; Demiray, A.F.

1980-01-01

Raman spectra of the solid and molten TeCl 4 . SbCl 5 addition compound and of some TeCl 4 -SbCl 5 mixtures have been recorded. Two modifications of the crystalline TeCl 4 -SbCl 5 compound have been found. The structure of the melt can be described by the equilibrium TeCl 3 + + SbCl 6 - reversible TeCl 4 + SbCl 5 lying on the left side. Mixtures with other stoichiometry contain the 1:1 adduct only and excess TeCl 4 or SbCl 5 , respectively. Such melts are built up by the ionic species TeCl 3 + and SbCl 6 - also and TeCl 4 or SbCl 5 according to stoichiometry. (author)

Fermi surfaces of the pyrite-type cubic AuSb2 compared with split Fermi surfaces of the ullmannite-type cubic chiral NiSbS and PdBiSe

Science.gov (United States)

Nishimura, K.; Kakihana, M.; Nakamura, A.; Aoki, D.; Harima, H.; Hedo, M.; Nakama, T.; Ōnuki, Y.

2018-05-01

We grew high-quality single crystals of AuSb2 with the pyrite (FeS2)-type cubic structure by the Bridgman method and studied the Fermi surface properties by the de Haas-van Alphen (dHvA) experiment and the full potential LAPW band calculation. The Fermi surfaces of AuSb2 are found to be similar to those of NiSbS and PdBiSe with the ullmannite (NiSbS)-type cubic chiral structure because the crystal structures are similar each other and the number of valence electrons is the same between two different compounds. Note that each Fermi surface splits into two Fermi surfaces in NiSbS and PdBiSe, reflecting the non-centrosymmetric crystal structure.

Ba9V3Se15: a novel compound with spin chains

Science.gov (United States)

Zhang, Jun; Liu, Min; Wang, Xiancheng; Zhao, Kan; Duan, Lei; Li, Wenmin; Zhao, Jianfa; Cao, Lipeng; Dai, Guangyang; Deng, Zheng; Feng, Shaomin; Zhang, Sijia; Liu, Qingqing; Yang, Yi-feng; Jin, Changqing

2018-05-01

In this work, a novel compound Ba9V3Se15 with one-dimensional (1D) spin chains was synthesized under high-pressure and high-temperature conditions. It was systematically characterized via structural, magnetic, thermodynamic and transport measurements. Ba9V3Se15 crystallizes into a hexagonal structure with a space group of P-6c2 (188) and the lattice constants of a  =  b  =  9.5745(7) Å and c  =  18.7814(4) Å. The crystal structure consists of face-sharing octahedral VSe6 chains along c axis, which are trimeric and arranged in a triangular lattice in ab-plane. Ba9V3Se15 is a semiconductor and undergoes complex magnetic transitions. In the zero-field-cooled (ZFC) process with magnetic field of 10 Oe, Ba9V3Se15 sequentially undergoes ferrimagnetic and spin cluster glass transition at 2.5 K and 3.3 K, respectively. When the magnetic field exceeds 50 Oe, only the ferrimagnetic transition can be observed. Above the transition temperature, the specific heat contains a significant magnetic contribution that is proportional to T 1/2. The calculation suggests that the nearest neighbor (NN) intra-chain antiferromagnetic exchange J 1 is much larger than the next nearest neighbor (NNN) intra-chain ferromagnetic exchange J 2. Therefore, Ba9V3Se15 can be regarded as an effective ferromagnetic chains with effective spin-1/2 by the formation of the V(2)(↓) V(1)(↑) V(2)(↓) cluster.

Study of magnetic structure of neptunium compounds: Np As, Np Sb, Np Se et Np Ru2 Si2

International Nuclear Information System (INIS)

Bonnisseau, D.

1987-11-01

Magnetic behavior and localization of 5f electrons in actinide compounds is studied experimentally by Moessbauer spectroscopy and neutron diffraction. Binary actinide compounds with a NaCl structure are examined and properties of U, Pu and Np monopnictides and monochalcogenides are recalled. Results of neutron diffraction by NpAs and NpSb are discussed and results of magnetic susceptibility, magnetization, Moessbauer spectroscopy and neutron diffraction measurements on NpSe and NpTe are presented. Magnetic properties of NpRu 2 Si 2 are also presented. Heavy fermion system electronic and magnetic properties are described and theory is discussed. Electronic and magnetic properties of CeCu 2 Si 2 , CeRu 2 Si 2 and URu 2 Si 2 are compared to NpRu 2 Si 2 which has the same crystal structure [fr

Effect of Se substitution on the phase change properties of Ge2Sb2Te5

Science.gov (United States)

Shekhawat, Roopali; Rangappa, Ramanna; Gopal, E. S. R.; Ramesh, K.

2018-05-01

Ge2Sb2Te5 popularly known as GST is being explored for non-volatile phase change random access memory(PCRAM) applications. Under high electric field, thin films of amorphous GST undergo a phase change from amorphous to crystalline with a high contrast in electrical resistivity (about 103). The phase change is between amorphous and metastable NaCl structure occurs at about 150°C and not to the stable hexagonal phase which occurs at a high temperature (> 250 °C). In GST, about 50 % of Te substituted by Se (Ge2Sb2Te2.5Se2.5) is found to increase the contrast in electrical resistivity by 7 orders of magnitude (about 4 orders of magnitude higher than GST). The phase transition in Se added GST also found to be between amorphous and the stable hexagonal structure. The threshold voltage at which the Ge2Sb2Te2.5Se2.5 switches to the high conducting state increases to 9V as compared to 2V in GST. Interestingly, the threshold current decrease to 1mA as compared to 1.8mA in GST indicating the Se substitution reduces the power needed for switching between the low and high conducting states. The reduction in power needed for phase change, high contrast in electrical resistivity with high thermal stability makes Ge2Sb2Te2.5Se2.5 as a better candidate for PCRAM.

Preparation and crystal structure of Ca4Sb2O

International Nuclear Information System (INIS)

Eisenmann, B.; Limartha, H.; Schaefer, H.

1980-01-01

The formerly described compound Ca 2 Sb is to be corrected to Ca 4 Sb 2 O as shown by X-ray diffractometer data of single crystals and neutron diffraction diagrams of powders. The compound crystallizes in the K 2 NiF 4 structure type. (orig.)

22 CFR 9.4 - Original classification.

Science.gov (United States)

2010-04-01

... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Original classification. 9.4 Section 9.4 Foreign Relations DEPARTMENT OF STATE GENERAL SECURITY INFORMATION REGULATIONS § 9.4 Original classification. (a) Definition. Original classification is the initial determination that certain information...

22 CFR 9a.4 - Classification.

Science.gov (United States)

2010-04-01

... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Classification. 9a.4 Section 9a.4 Foreign... ENERGY PROGRAMS; RELATED MATERIAL § 9a.4 Classification. (a) Section 1 of E.O. 11932, August 4, 1976.... If the officer determines that the information or material warrants classification, he shall assign...

Microstructures and thermoelectric properties of GeSbTe based layered compounds

Energy Technology Data Exchange (ETDEWEB)

Yan, F.; Zhu, T.J.; Zhao, X.B. [Zhejiang University, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Hangzhou (China); Dong, S.R. [Zhejiang University, Department of Information and Electronics Engineering, Hangzhou (China)

2007-08-15

Microstructures and thermoelectric properties of Ge{sub 1}Sb{sub 2}Te{sub 4} and Ge{sub 2}Sb{sub 2}Te{sub 5} chalcogenide semiconductors have been investigated to explore the possibility of their thermoelectric applications. The phase transformation from the face-centered cubic to hexagonal structure was observed in Ge{sub 2}Sb{sub 2}Te{sub 5} compounds prepared by the melt spinning technique. The Seebeck coefficient and electrical resistivity of the alloys were increased due to the enhanced scattering of charge carriers at grain boundaries. The maximum power factors of the rapidly solidified Ge{sub 1}Sb{sub 2}Te{sub 4} and Ge{sub 2}Sb{sub 2}Te{sub 5} attained 0.975 x 10{sup -3} Wm{sup -1}K{sup -2} at 750 K and 0.767 x 10{sup -3} Wm{sup -1}K{sup -2} at 643 K respectively, higher than those of water quenched counterparts, implying that thermoelectric properties of GeSbTe based layered compounds can be improved by grain refinement. The present results show this class of chalcogenide semiconductors is promising for thermoelectric applications. (orig.)

Thermoelectric study of Ag doped SnSe-Sb2Se3 based alloy

Science.gov (United States)

Das, Anish; Talukdar, M.; Kumar, Aparabal; Sarkar, Kalyan Jyoti; Dhama, P.; Banerji, P.

2018-05-01

In this article we have synthesized p-type alloy of SnSe and Sb2Se3 (10 atomic %) to study the thermoelectric transport properties. The alloy was prepared by melt grown technique followed by spark plasma sintering and latter doped with 2 atomic % Ag to compensate the carrier density in order to achieve higher electrical conductivity (σ). Out of these, the doped sample resulted in the maximum figure of merit, ZT˜0.7 at 773 K due to the existence of the secondary phase AgSbSe2 and reduced lattice thermal conductivity (0.61 W m-1 K-1 at 300 K). The fitted lattice thermal conductivity shows that point defect and Umklapp scattering are the primary process of phonon scattering for all the samples whereas the fitted mobility data confirms acoustic phonon scattering along with point defect and grain boundary scattering to be the main carrier scattering mechanism. More over room temperature carrier density and electrical conductivity are found to increase for the doped sample which further corroborate (90%)SnSe-(10%)Sb2Se3:2%Ag to be a potential candidate for highly efficient thermoelectric materials.

Microstructural and thermoelectric properties of p-type Te-doped Bi{sub 0.5}Sb{sub 1.5}Te{sub 3} and n-type SbI{sub 3}-doped Bi{sub 2}Te{sub 2.85}Se{sub 0.15} compounds

Energy Technology Data Exchange (ETDEWEB)

Seo, J; Park, K; Lee, C; Kim, J

1997-07-01

The p-type Te-doped Bi{sub 0.5}Sb{sub 1.5}Te{sub 3} and n-type SbI{sub 3}-doped Bi{sub 2}Te{sub 2.85}Se{sub 0.15} thermoelectric compounds were fabricated by hot pressing in the temperature range of 380 to 440 C under 200 MPa in Ar. Both the compounds were highly dense and showed high crystalline quality. The grains of the compounds were preferentially oriented and contained many dislocations through the hot pressing. The fracture path followed the transgranular cleavage planes, which are perpendicular to the c-axis. In addition, with increasing the pressing temperature, the figure of merit was increased. The highest values of figure of merit for the p- and n-type compounds, which were obtained at 420 C, were 2.69 x 10{sup {minus}3}/K and 2.35 x 10{sup {minus}3}/K, respectively.

Pulsed laser deposited heterogeneous mixture of Li2Se-Sb2Se3 nanocomposite as a new storage lithium material

International Nuclear Information System (INIS)

Yu Le; Chen Jie; Fu Zhengwen

2010-01-01

Li 2 Se-Sb 2 Se 3 nanocomposites with a highly heterogeneous mixture have been fabricated by reactive pulsed laser deposition method. The electrochemical properties of the as-deposited Li 2 Se-Sb 2 Se 3 thin film during the first charging and discharging have been investigated by the galvanostatic cycling and cyclic voltammetry measurements for the first time. By using ex situ X-ray diffraction (XRD), X-ray photoelectron spectra (XPS), scanning electron microscopy (SEM), high-resolution transmission electron microscopy (HRTEM), and selected-area electron diffraction (SAED) measurements, the decomposition of Li 2 Se driven by Sb 2 Se 3 under the electrochemical potential is revealed. In the first cycle, the oxidation peaks at 2.5 V and 3.2 V and the reduction peaks at 2.0 V can be attributed to the decomposition and formation of Li 2 Se with the conversion reaction of Sb 2 Se 3 into Sb 2 Se 5 . Our findings demonstrate that nanocomposite Li 2 Se-Sb 2 Se 3 can possess very high electrochemical activity. These results present a special case of solid-state heterogeneous electrochemistry with both nanostructured binary materials.

Neutron scattering study of Ce3Au3Sb4

International Nuclear Information System (INIS)

Kasaya, Mitsuo; Katoh, Kenichi; Kohgi, Masahumi; Osakabe, Toyotaka

1993-01-01

Rare-earth compounds with an Y 3 Au 3 Sb 4 -type crystal structure are semiconductors or semi-metals. Among them, Ce 3 Au 3 Sb 4 is a semiconductor with an activation energy of about 640 K and shows no magnetic order down to 1.5 K. The magnetic part of the specific heat for Ce 3 Au 3 Sb 4 obtained by subtracting the value for La 3 Au 3 Sb 4 from the total specific heat of Ce 3 Au 3 Sb 4 shows a broad peak at around 10 K, the origin of which is well explained by the crystalline-field splitting determined by neutron scattering. (author)

Solid Liquid Interdiffusion Bonding of Zn4Sb3 Thermoelectric Material with Cu Electrode

Science.gov (United States)

Lin, Y. C.; Lee, K. T.; Hwang, J. D.; Chu, H. S.; Hsu, C. C.; Chen, S. C.; Chuang, T. H.

2016-10-01

The ZnSb intermetallic compound may have thermoelectric applications because it is low in cost and environmentally friendly. In this study, a Zn4Sb3 thermoelectric element coated with a Ni barrier layer and a Ag reaction layer was bonded with a Ag-coated Cu electrode using a Ag/Sn/Ag solid-liquid interdiffusion bonding process. The results indicated that a Ni5Zn21 intermetallic phase formed easily at the Zn4Sb3/Ni interface, leading to sound adhesion. In addition, Sn film was found to react completely with the Ag layer to form a Ag3Sn intermetallic layer having a melting point of 480°C. The resulting Zn4Sb3 thermoelectric module can be applied at the optimized operation temperature (400°C) of Zn4Sb3 material as a thermoelectric element. The bonding strengths ranged from 14.9 MPa to 25.0 MPa, and shear tests revealed that the Zn4Sb3/Cu-joints fractured through the interior of the thermoelectric elements.

Zr3NiSb7: a new antimony-enriched ZrSb2 derivative

Directory of Open Access Journals (Sweden)

V. Romaka

2008-08-01

Full Text Available Single crystals of trizirconium nickel heptaantimonide were synthesized from the constituent elements by arc-melting. The compound crystallizes in a unique structure type and belongs to the family of two-layer structures. All crystallographically unique atoms (3 × Zr, 1 × Ni and 7 × Sb are located at sites with m symmetry. The structure contains `Zr2Ni2Sb5' and `Zr4Sb9' fragments and might be described as a new ZrSb2 derivative with a high Sb content.

Determination of total Sb,Se Te, and Bi and evaluation of their inorganic species in garlic by hydride-generation-atomic-fluorescence spectrometry

Energy Technology Data Exchange (ETDEWEB)

Matos Reyes, M.N.; Cervera, M.L.; Guardia, M. de la [University of Valencia, Department of Analytical Chemistry, Burjassot, Valencia (Spain)

2009-07-15

A sensitive and simple analytical method has been developed for determination of Sb(III), Sb(V), Se(IV), Se(VI), Te(IV), Te(VI), and Bi(III) in garlic samples by using hydride-generation-atomic-fluorescence spectrometry (HG-AFS). The method is based on a single extraction of the inorganic species by sonication at room temperature with 1 mol L{sup -1} H{sub 2}SO{sub 4} and washing of the solid phase with 0.1% (w/v) EDTA, followed by measurement of the corresponding hydrides generated under two different experimental conditions directly and after a pre-reduction step. The limit of detection of the method was 0.7 ng g{sup -1} for Sb(III), 1.0 ng g{sup -1} for Sb(V), 1.3 ng g{sup -1} for Se(IV), 1.0 ng g{sup -1} for Se(VI), 1.1 ng g{sup -1} for Te(IV), 0.5 ng g{sup -1} for Te(VI), and 0.9 ng g{sup -1} for Bi(III), in all cases expressed in terms of sample dry weight. (orig.)

Sn-Sb-Se based binary and ternary alloys for phase change memory applications

Energy Technology Data Exchange (ETDEWEB)

Chung, Kyung-Min

2008-10-28

In this work, the effect of replacing Ge by Sn and Te by Se was studied for a systematic understanding and prediction of new potential candidates for phase change random access memories applications. The temperature dependence of the electrical/structural properties and crystallization kinetics of the Sn-Se based binary and Sn-Sb-Se based ternary alloys were determined and compared with those of the GeTe and Ge-Sb-Te system. The temperature dependence of electrical and structural properties were investigated by van der Pauw measurements, X-ray diffraction, X-ray reflectometry. By varying the heating rate, the Kissinger analysis has been used to determine the combined activation barrier for crystallization. To screen the kinetics of crystallization, a static laser tester was employed. In case of binary alloys of the type Sn{sub x}Se{sub 1-x}, the most interesting candidate is SnSe{sub 2} since it crystallizes into a single crystalline phase and has high electrical contrast and reasonably high activation energy for crystallization. In addition, the SnSe{sub 2}-Sb{sub 2}Se{sub 3} pseudobinary alloy system also might be sufficient for data retention due to their higher transition temperature and activation energy for crystallization in comparison to GeTe-Sb{sub 2}Te{sub 3} system. Furthermore, SnSe{sub 2}-Sb{sub 2}Se{sub 3} pseudobinary alloys have a higher crystalline resistivity. The desired rapid crystallization speed can be obtained for Sn{sub 1}Sb{sub 2}Se{sub 5} and Sn{sub 2}Sb{sub 2}Se{sub 7} alloys. (orig.)

Silver(I) complexes of the weakly coordinating solvents SO(2) and CH(2)Cl(2): crystal structures, bonding, and energetics of [Ag(OSO)][Al{OC(CF(3))(3)}(4)], [Ag(OSO)(2/2)][SbF(6)], and [Ag(CH(2)Cl(2))(2)][SbF(6)].

Science.gov (United States)

Decken, Andreas; Knapp, Carsten; Nikiforov, Grigori B; Passmore, Jack; Rautiainen, J Mikko; Wang, Xinping; Zeng, Xiaoqing

2009-06-22

Pushing the limits of coordination chemistry: The most weakly coordinated silver complexes of the very weakly coordinating solvents dichloromethane and liquid sulfur dioxide were prepared. Special techniques at low temperatures and the use of weakly coordinating anions allowed structural characterization of [Ag(OSO)][Al{OC(CF(3))(3)}(4)], [Ag(OSO)(2/2)][SbF(6)], and [Ag(Cl(2)CH(2))(2)][SbF(6)] (see figure). An investigation of the bonding shows that these complexes are mainly stabilized by electrostatic monopole-dipole interactions.The synthetically useful solvent-free silver(I) salt Ag[Al(pftb)(4)] (pftb=--OC(CF(3))(3)) was prepared by metathesis reaction of Li[Al(pftb)(4)] with Ag[SbF(6)] in liquid SO(2). The solvated complexes [Ag(OSO)][Al(pftb)(4)], [Ag(OSO)(2/2)][SbF(6)], and [Ag(CH(2)Cl(2))(2)][SbF(6)] were prepared and isolated by special techniques at low temperatures and structurally characterized by single-crystal X-ray diffraction. The SO(2) complexes provide the first examples of coordination of the very weak Lewis base SO(2) to silver(I). The SO(2) molecule in [Ag(OSO)][Al(pftb)(4)] is eta(1)-O coordinated to Ag(+), while the SO(2) ligands in [Ag(OSO)(2/2)][SbF(6)] bridge two Ag(+) ions in an eta(2)-O,O' (trans,trans) manner. [Ag(CH(2)Cl(2))(2)][SbF(6)] contains [Ag(CH(2)Cl(2))(2)](+) ions linked through [SbF(6)](-) ions to give a polymeric structure. The solid-state silver(I) ion affinities (SIA) of SO(2) and CH(2)Cl(2), based on bond lengths and corresponding valence units in the corresponding complexes and tensimetric titrations of Ag[Al(pftb)(4)] and Ag[SbF(6)] with SO(2) vapor, show that SO(2) is a weaker ligand to Ag(+) than the commonly used weakly coordinating solvent CH(2)Cl(2) and indicated that binding strength of SO(2) to silver(I) in the silver(I) salts increases with increasing size of the corresponding counteranion ([Al(pftb)(4)](-)>[SbF(6)](-)). The experimental findings are in good agreement with theoretical gas-phase ligand

Preparation and crystal structure of Ca/sub 4/Sb/sub 2/O

Energy Technology Data Exchange (ETDEWEB)

Eisenmann, B; Limartha, H; Schaefer, H; Graf, H A

1980-12-01

The formerly described compound Ca/sub 2/Sb is to be corrected to Ca/sub 4/Sb/sub 2/O as shown by X-ray diffractometer data of single crystals and neutron diffraction diagrams of powders. The compound crystallizes in the K/sub 2/NiF/sub 4/ type structure.

121Sb-NMR study of filled skutterudite CeOs4Sb12

International Nuclear Information System (INIS)

Yogi, M.; Niki, H.; Mukuda, H.; Kitaoka, Y.; Sugawara, H.; Sato, H.

2007-01-01

121 Sb nuclear magnetic resonance (NMR) of filled skutterudite compound CeOs 4 Sb 12 has been carried out to investigate a spin fluctuation below T∼25K. In spite of a powdered sample, many sharp peaks, similar to a data for single crystal, were observed because of an orientation of the sample from the anisotropy of the magnetization. A numerical calculation well reproduces resonance fields for Sb(1) sites with H parallel V zz . The nuclear spin-lattice relaxation rate divided by temperature 1/T 1 T shows continuous decrease with increasing magnetic field, indicating a suppression of the spin fluctuation by the field

Enhanced thermoelectric properties of N-type polycrystalline In4Se3-x compounds via thermally induced Se deficiency

Science.gov (United States)

Zhao, Ran; Shu, Yu-Tian; Guo, Fu

2014-03-01

In4Se3-x compound is considered as a potential thermoelectric material due to its comparably low thermal conductivity among all existing ones. While most studies investigated In4Se3-x thermoelectric properties by controlling selennium or other dopants concentrations, in the current study, it was found that even for a fixed initial In/Se ratio, the resulting In/Se ratio varied significantly with different thermal processing histories (i.e., melting and annealing), which also resulted in varied thermoelectric properties as well as fracture surface morphologies of In4Se3-x polycrystalline specimens. Single phase polycrystalline In4Se3-x compounds were synthesized by combining a sequence of melting, annealing, pulverizing, and spark plasma sintering. The extension of previous thermal history was observed to significantly improve the electrical conductivity (about 121%) and figure of merit (about 53%) of In4Se3-x polycrystalline compounds. The extended thermal history resulted in the increase of Se deficiency (x) from 0.39 to 0.53. This thermally induced Se deficiency was observed to associate with increasing carrier mobility but decreasing concentration, which differs from the general trend observed for the initially adjusted Se deficiency at room temperature. Unusually large dispersed grains with nanosize layers were observed in specimens with the longest thermal history. The mechanism(s) by which previous thermal processing enhances carrier mobility and affect microstructural evolution are briefly discussed.

Crystal structure of the Hg4SiS6 and Hg4SiSe6 compounds

International Nuclear Information System (INIS)

Gulay, L.D.; Olekseyuk, I.D.; Parasyuk, O.V.

2002-01-01

The crystal structures of Hg 4 SiS 6 and Hg 4 SiSe 6 compounds were investigated using X-ray powder diffraction. These compounds crystallize in the monoclinic Cc space group with the lattice parameters a=1.23020(5), b=0.71031(4), c=1.22791(4) nm, β=109.721(3) deg. for Hg 4 SiS 6 and a=1.28110(4), b=0.74034(4), c=1.27471(1) nm, β=109.605(3) deg. for Hg 4 SiSe 6 . Atomic parameters were refined in the isotropic approximation (R I =0.0571 and R I =0.0555 for the Hg 4 SiS 6 and Hg 4 SiSe 6 , respectively)

Optical properties of Sb(Se,Te)I and photovoltaic applications

Energy Technology Data Exchange (ETDEWEB)

Tablero, C., E-mail: ctablero@etsit.upm.es

2016-09-05

SbXI (X = Se, Te) are ferroelectric semiconductors that allow a variety of applications including optoelectronic and photovoltaic applications. An analysis of the optical properties is carried out starting from first-principles density-functional theory with orbital-dependent one-electron potentials. To go into the contributions to the optical properties more deeply, the absorption coefficients have been split into inter- and intra-species contributions and into atomic angular momentum contributions. The optical results are used to evaluate the efficiencies when this material is used to absorb sunlight at several sunlight concentrations and the usual radiative and the ferroelectric photovoltaic mechanisms. The results indicate their applicability in photovoltaic devices as absorbent of the solar spectrum with high conversion efficiency. - Highlights: • The SbXI (X = Se, Te) are ferroelectric semiconductors with a high optical absorption. • The absorption coefficients have been split into different contributions to understand the cause of the high absorption. • Using the first-principles results the maximum efficiency of this photovoltaic absorber material has been estimated. • The efficiency of this compound is near the maximum efficiency for single-gap solar cells even using small-width devices. • The coexistence of the R-PV and R-PV effects has been evaluated.

NMR studies in the half-Heusler type compound YbPtSb

Energy Technology Data Exchange (ETDEWEB)

Koyama, T; Abe, M; Mito, T; Ueda, K; Kohara, T [Graduate School of Material Science, University of Hyogo, Kamigori, Hyogo 678-1297 (Japan); Suzuki, H S, E-mail: t-koyama@sci.u-hyogo.ac.jp [National Institute for Materials Science, Tsukuba 305-0047 (Japan)

2011-01-01

{sup 121}Sb and {sup 19B}Pt nuclear magnetic resonance (NMR) has been studied in the half-Heusler type compound YbPtSb to obtain information on local magnetic behavior. The characteristics of the localized 4f spins are observed in the Cuire-Weiss type behavior of the Knight shifts K for both {sup 121}Sb and {sup 19B}Pt. From the slope of K-{sub {chi}} plots we estimated hyperfine coupling constants of -3.8 and -4.6 kOe/{mu}{sub B} at Sb and Pt sites, respectively. It was found that the spin-echo decay rate 1/T{sub 2} of {sup 121}Sb shows a clear peaks at 10 K. Similar tendency was also observed in case of {sup 19B}Pt. However, static properties do not show any anomalies near 10 K.

Optical band gap study of a-Se and Se-Sb thin films

International Nuclear Information System (INIS)

Kaur, Ramandeep; Singh, Palwinder; Thakur, Anup

2016-01-01

Amorphous selenium (a-Se) and a-Se_9_5Sb_5 alloy were prepared using melt quenching technique. X-ray diffraction (XRD) pattern confirmed the amorphous nature of the prepared samples. Composition of the prepared samples has been determined using Energy dispersive X-ray fluorescence (EDXRF) technique. Differential thermal analysis (DTA) confirmed the glassy nature of the prepared samples. Thin films of the prepared samples were deposited on glass substrate using thermal evaporation method. Amorphous nature of the deposited films was confirmed using XRD. Optical properties of these films were obtained from the UV-VIS transmission spectra, at normal incidence, over 200-1100 nm spectral range. The optical absorption edge was described by using the model given by the Tauc. Optical band gap of the deposited films was calculated using Tauc plot. Optical characterization showed that average transmission and optical band gap decreased with the addition of antinomy.

First-principles study of amorphous Ga4Sb6Te3 phase-change alloys

Science.gov (United States)

Bouzid, Assil; Gabardi, Silvia; Massobrio, Carlo; Boero, Mauro; Bernasconi, Marco

2015-05-01

First-principles molecular dynamics simulations within the density functional theory framework were performed to generate amorphous models of the Ga4Sb6Te3 phase change alloy by quenching from the melt. We find that Ga-Sb and Ga-Te are the most abundant bonds with only a minor amount of Sb-Te bonds participating to the alloy network. Ga and four-coordinated Sb atoms present a tetrahedral-like geometry, whereas three-coordinated Sb atoms are in a pyramidal configuration. The tetrahedral-like geometries are similar to those of the crystalline phase of the two binary compounds GaTe and GaSb. A sizable fraction of Sb-Sb bonds is also present, indicating a partial nanoscale segregation of Sb. Despite the fact that the composition Ga4Sb6Te3 lies on the pseudobinary Ga Sb -Sb2Te3 tie line, the amorphous network can be seen as a mixture of the two binary compounds GaTe and GaSb with intertwined elemental Sb.

A new solid solution compound with the Sr{sub 21}Mn{sub 4}Sb{sub 18} structure type. Sr{sub 13}Eu{sub 8}Cd{sub 3}Mn{sub 1}Sb{sub 18}

Energy Technology Data Exchange (ETDEWEB)

Kunz Wille, Elizabeth L.; Cooley, Joya A.; Fettinger, James C.; Kazem, Nasrin; Kauzlarich, Susan M. [California Univ., Davis, CA (United States). Dept. of Chemistry

2017-09-01

The title compound with the nominal formula, Sr{sub 13}Eu{sub 8}Cd{sub 3}Mn{sub 1}Sb{sub 18}, was synthesized by Sn-flux. Structure refinement was based on single-crystal X-ray diffractometer data. Employing the exact composition, the formula is Sr{sub 13.23}Eu{sub 7.77}Cd{sub 3.12}Mn{sub 0.88}Sb{sub 18} for the solid solution Sr{sub 21-x}Eu{sub x}Cd{sub 4-y}Mn{sub y}Sb{sub 18}. This phase adopts the Sr{sub 21}Mn{sub 4}Sb{sub 18} type structure with site preferences for both Eu and Cd. The structure crystallizes in the monoclinic system in space group C2/m and Z=4: a=18.1522(11), b=17.3096(10), c=17.7691(10) Aa, β=91.9638(8) , 6632 F{sup 2} values, 216 variables, R1=0.0254 and wR2=0.0563. Site selectivity of the elements in this new compound will be discussed in relationship with the Sr{sub 21}Mn{sub 4}Sb{sub 18} type structure and other related structure types. Temperature dependent magnetic susceptibility data reveal Curie-Weiss paramagnetism with an experimental moment of 19.3 μ{sub B}/f.u. and a Weiss constant of 0.4 K. Magnetic ordering is seen at low temperatures, with a transition temperature of 3.5 K.

The morphologies of fractured surfaces and fracture toughness in some As-Se-Sb-S-I glasses

International Nuclear Information System (INIS)

Lukic, S.R.; Petrovic, D.M.; Skuban, F.; Sidanin, L.; Guth, I.O.

2006-01-01

As part of a general physical characterization of amorphous materials in the pseudobinary system (As 2 Se 3 ) 100-x (SbSI) x type, their indentation fracture toughness was determined. It is a system with the variable ratio of classical amorphous compound As 2 Se 3 and the molecule of antimony sulfoiodide, SbSI, which in the monocrystal form is characterized as ferroelectrics. Because of chalcogenides are generally very brittle and under load they crack very easily, these glasses have been studied with the aim of examining the possibility of obtaining some new structures on the basis of the materials with amorphous internal network, the structures that will have a higher quality in respect of mechanical properties. The morphologies of fractured surfaces were investigated by scanning electron microscope

The morphologies of fractured surfaces and fracture toughness in some As-Se-Sb-S-I glasses

Energy Technology Data Exchange (ETDEWEB)

Lukic, S.R. [Department of Physics, Faculty of Sciences, University of Novi Sad, Trg D. Obradovica 4, 21000 Novi Sad (Serbia and Montenegro)]. E-mail: svetdrag@im.ns.ac.yu; Petrovic, D.M. [Department of Physics, Faculty of Sciences, University of Novi Sad, Trg D. Obradovica 4, 21000 Novi Sad (Serbia and Montenegro); Skuban, F. [Department of Physics, Faculty of Sciences, University of Novi Sad, Trg D. Obradovica 4, 21000 Novi Sad (Serbia and Montenegro); Sidanin, L. [Department for Production Engineering, Faculty of Technical Sciences, University of Novi Sad, Trg D. Obradovica 6, 21000 Novi Sad (Serbia and Montenegro); Guth, I.O. [Department of Physics, Faculty of Sciences, University of Novi Sad, Trg D. Obradovica 4, 21000 Novi Sad (Serbia and Montenegro)

2006-09-15

As part of a general physical characterization of amorphous materials in the pseudobinary system (As{sub 2}Se{sub 3}){sub 100-x}(SbSI) {sub x} type, their indentation fracture toughness was determined. It is a system with the variable ratio of classical amorphous compound As{sub 2}Se{sub 3} and the molecule of antimony sulfoiodide, SbSI, which in the monocrystal form is characterized as ferroelectrics. Because of chalcogenides are generally very brittle and under load they crack very easily, these glasses have been studied with the aim of examining the possibility of obtaining some new structures on the basis of the materials with amorphous internal network, the structures that will have a higher quality in respect of mechanical properties. The morphologies of fractured surfaces were investigated by scanning electron microscope.

Growth and characterization of chalcostibite CuSbSe2 thin films for photovoltaic application

Science.gov (United States)

Tiwari, Kunal J.; Vinod, Vijay; Subrahmanyam, A.; Malar, P.

2017-10-01

Bulk copper antimony selenide was synthesized using mechanical alloying from the elemental precursors. Phase formation in milled powders was studied using x-ray diffraction (XRD) and Raman spectroscopy studies. The synthesized bulk source after cold compaction was used as source material for thin film deposition by e-beam evaporation. Thin film deposition was carried out at various e-beam current values (Ib ∼30, 40 and 50 mA) and at a substrate temperature of 200 °C. Near stoichiometric CuSbSe2 thin films were obtained for Ib values closer to 50 mA and post annealing at a temperature of 380 °C for 1 h. Thin films deposited using above conditions were found to exhibit an absorption coefficient (α) values of >105 cm-1 and a band gap value ∼1.18 eV that is closer to the reported band gap for CuSbSe2 compound.

Thermoelectric properties of p-type sb-doped Cu2SnSe3 near room and mid temperature applications

Science.gov (United States)

Prasad, K. Shyam; Rao, Ashok; Chauhan, Nagendra S.; Bhardwaj, Ruchi; Vishwakarma, Avinash; Tyagi, Kriti

2018-02-01

In this study, we report low and mid temperature range thermoelectric properties of Sb-substituted Cu2SnSe3 compounds. The Cu2Sn1- x Sb x Se3 (0 ≤ x ≤ 0.04) alloys were prepared using conventional solid-state reaction followed by spark plasma sintering. The crystal structure was characterized using XRD and it reveals that all the samples exhibit cubic structure with space group -4/3m. The electrical transport characteristics indicate degenerate semiconducting behavior. Electrical resistivity was found to follow small polaron hopping (SPH) model in the entire temperature range of investigation. The Seebeck coefficient data reveals that the majority of charge carriers are holes and the analysis of Seebeck coefficient data gives negative values of Fermi energy indicating that the Fermi energy is below the edge of valence band. The electronic contribution ( κ e) for total thermal conductivity is found to be less than 1%. The maximum ZT value of 0.64 is observed for the sample with x = 0.03 (at 700 K) which is approximately 2.3 times that of the pristine sample.

Complexing in the system Rb2SeO4-UO2SeO4-H2O

International Nuclear Information System (INIS)

Kuchumova, N.V.; Shtokova, I.P.; Serezhkina, L.B.; Serezhkin, V.N.

1989-01-01

Method of isothermal solubility at 25 deg C is used to study interaction of rubidium and uranyl selenates in aqueous solution. Formation of congruently soluble Rb 2 UO 2 (SeO 4 ) 2 x2H 2 O and Rb 2 (UO 2 ) 2 x(SeO 4 ) 3 x6H 2 O is stated. For the last compound crystallographic characteristics (a=10.668; b=14.935(9); c=13.891(7) A; β=104.94(1); Z=4, sp.gr. P2 1 /c) are determined. Thermal decomposition of a compound results in formation of Rb 2 U 2 O 7

AgLnSb/sub 2/O/sub 7/ compounds with weberite structure

Energy Technology Data Exchange (ETDEWEB)

Lopatin, S S; Aver' yanova, L N; Belyaev, I N; Zvyagintsev, B I; Dyatlov, Eh V [Rostovskij-na-Donu Gosudarstvennyj Univ. (USSR)

1982-11-01

The interaction between AgSbO/sub 3/ and LnSbO/sub 4/ in the solid phase at 1100-1150 deg C has been investigated. AgLnSb/sub 2/O/sub 7/ compounds with weberite crystal structure are formed in Ln=La, Pr, Nd, Sm cases but in Ln=Eu, Cd, Dy, Er cases the formation of termary oxides of the indicated composition has not been observed. Inasmuch as compounds of the general formula A/sub 2/B/sub 2/O/sub 7/ with average cation radii Rsub(B) >0.60 A and 1.65 <= Rsub(A)/Rsub(B) <= 2.20 can crystallize in weberite, pyrochlore and laminated perovskite-like structurer, conditions of the existence of the above mentioned structures depending on A and B dimensions and electronegativity are discussed.

Infrared absorption in pseudobinary InSb1-xBix compounds

International Nuclear Information System (INIS)

El-Den, M.B.; Mina, N.K.; Samy, A.M.; El-Mously, M.K.

1988-08-01

The group III-V pseudobinary InSb 1-x Bi x compounds, with x = 0, 0.2 and 0.04, were prepared in thin ribbon forms (30 μ) by splat cooling in air. The optical absorption α(λ) was measured in the wavelength range from 4 to 15 μm. The optical energy gap E opt. , was calculated for the three compounds. A shift of the absorption edge towards longer wavelengths with increasing Bi content was observed. (author). 7 refs, 4 figs

Role of interlayer coupling for the power factor of CuSbS2 and CuSbSe2

KAUST Repository

Alsaleh, Najebah Mohammed Abdullah; Singh, Nirpendra; Schwingenschlö gl, Udo

2017-01-01

The electronic and transport properties of bulk and monolayer CuSbS2 and CuSbSe2 are determined by using density functional theory and semiclassical Boltzmann transport theory, in order to investigate the role of interlayer coupling

Role of defects on the electronic and magnetic properties of CrAs, CrSe and CrSb zinc-blende compounds

International Nuclear Information System (INIS)

Galanakis, I.; Pouliasis, S.G.

2009-01-01

We present an extended study of single impurity atoms and atomic swaps in half-metallic CrAs, CrSb and CrSe zinc-blende compounds. Although the perfect alloys present a rather large gap in the minority-spin band, all defects under study, with the exception of void impurities at Cr and sp sites and Cr impurities at sp sites (as long as no swap occurs), induce new states within the gap. The Fermi level can be pinned within these new minority states depending on the lattice constant used for the calculations and the electronegativity of the sp atoms. Although these impurity states are localized in space around the impurity atoms and very fast we regain the bulk behavior, their interaction can lead to wide bands within the gap and thus loss of the half-metallic character

Synthesis and vibrational spectrum of antimony phosphate, SbPO4.

Science.gov (United States)

Brockner, Wolfgang; Hoyer, Lars P

2002-07-01

SbPO4 was synthesized via a new route by reacting antimony metal with meta-phosphoric acid, (HPO3)n at high temperatures. The Raman and IR spectra of the title compound were recorded and the vibrational modes assigned on the basis of a factor group analysis. The internal vibrations are derived from tetrahedral PO4 units (approaching Sb[PO4]) by the correlation method, although the structure is polymeric and not ionic.

The crystal structure of franckeite, Pb21.7Sn9.3Fe4.0Sb8.1S56.9

DEFF Research Database (Denmark)

Makovicky, Emil; Petricek, Vaclav; Dusek, Michal

2011-01-01

and forms a homologous pair with cylindrite, which has thinner Q slabs. The Q slabs in franckeite are four atomic layers thick. The two components have their own lattices and a common modulation. The Q slab of the refined franckeite structure, Pb21.74Sn9.34Fe3.95Sb8.08S56.87, is an MS layer (M = Pb2+, Sn2...... layer (M = Sn4+, Fe2+) with a = 3.665(8), b = 6.2575(16), c = 17.419(5) Å, a = 95.25(2)°, ß = 95.45(2)°, ¿ = 89.97(2)°; the modulation vector is q = –0.00087(8) a* + 0.13725(16) b* – 0.0314(4) c*. The a and b vectors of both subsystems are parallel; the c vectors diverge. (3+2)D superspace refinement...... was refined as Pb0.74(Sn,Sb)0.26, whereas that of cations, which are adjacent to the interspace with lone electron pairs, with a configuration analogous to that observed in orthorhombic SnS, corresponds to (Sn,Sb)0.73Pb0.27. Iron is dispersed over the octahedral Sn4+ sites in the H layer. Transversal...

ELECTRICAL PROPERTIES OF COMPOUNDS AND ALLOYS OF RARE-EARTH METALS WITH ELEMENTS OF GROUPS V AND VI

Energy Technology Data Exchange (ETDEWEB)

Reid, F. J.; Matson, L. K.; Miller, J. F.; Himes, R. C.

1963-04-15

The electric properties of rare earth compounds and alloys with As, Sb, Se, and Te are reported. Without exception, samples of Se and Te compounds with normally trivalent Nd, Gd, and Ce having synthetic compositions, MX and M/sub 3/X/ sub 4/, are n-type wrth free electron concentrations in the range 10/sup 20/ to 10 /sup 22//cm/sup 3/, and have very low electric resistivities. Room temperature electric properties and thermoelectric data are tabulated. (P.C H.)

Characterization of basic physical properties of Sb2Se3 and its relevance for photovoltaics

Institute of Scientific and Technical Information of China (English)

Chao CHEN; Matthew C.BEARD; Jiang TANG; David C.BOBELA; Ye YANG; Shuaicheng LU; Kai ZENG; Cong GE; Bo YANG; Liang GAO; Yang ZHAO

2017-01-01

Antimony selenide (Sb2Se3) is a promising absorber material for thin film photovoltaics because of its attractive material,optical and electrical properties.In recent years,the power conversion efficiency (PCE) of Sb2Se3 thin film solar cells has gradually enhanced to 5.6％.In this article,we systematically studied the basic physical properties of Sb2Se3 such as dielectric constant,anisotropic mobility,carrier lifetime,diffusion length,defect depth,defect density and optical band tail states.We believe such a comprehensive characterization of the basic physical properties of Sb2Se3 lays a solid foundation for further optimization of solar device performance.

Treatment for GaSb surfaces using a sulphur blended (NH4)2S/(NH4)2SO4 solution

International Nuclear Information System (INIS)

Murape, D.M.; Eassa, N.; Neethling, J.H.; Betz, R.; Coetsee, E.; Swart, H.C.; Botha, J.R.; Venter, A.

2012-01-01

A sulphur based chemical, [(NH 4 ) 2 S/(NH 4 ) 2 SO 4 ] to which S has been added, not previously reported for the treatment of (1 0 0) n-GaSb surfaces, is introduced and benchmarked against the commonly used passivants Na 2 S·9H 2 O and (NH 4 ) 2 S. The surfaces of the treated material were studied by scanning electron microscopy (SEM), Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). It has been found that the native oxides present on the GaSb surface are more effectively removed when treated with ([(NH 4 ) 2 S/(NH 4 ) 2 SO 4 ] + S) than with (NH 4 ) 2 S or Na 2 S·9H 2 O, as evidenced by the ratio of the O 506eV to Sb 457eV AES peaks. XPS results reveal that Sb 2 S 3 /Sb 2 S 5 “replaces” Sb 2 O 3 /Sb 2 O 5 , suggesting that sulphur atoms substitute oxygen atoms in Sb 2 O 3 /Sb 2 O 5 to form Sb-S. It seems sulphurization only partially removes Ga 2 O 3 . Treatment with ([(NH 4 ) 2 S/(NH 4 ) 2 SO 4 ] + S) also results in a noteworthy improvement in the current-voltage (I-V) characteristics of Au/n-GaSb Schottky contacts compared to those fabricated on as-received material.

Copper Selenidophosphates Cu4P2Se6, Cu4P3Se4, Cu4P4Se3, and CuP2Se, Featuring Zero-, One-, and Two-Dimensional Anions.

Science.gov (United States)

Kuhn, Alexander; Schoop, Leslie M; Eger, Roland; Moudrakovski, Igor; Schwarzmüller, Stefan; Duppel, Viola; Kremer, Reinhard K; Oeckler, Oliver; Lotsch, Bettina V

2016-08-15

Five new compounds in the Cu/P/Se phase diagram have been synthesized, and their crystal structures have been determined. The crystal structures of these compounds comprise four previously unreported zero-, one-, and two-dimensional selenidophosphate anions containing low-valent phosphorus. In addition to two new modifications of Cu4P2Se6 featuring the well-known hexaselenidohypodiphosphate(IV) ion, there are three copper selenidophosphates with low-valent P: Cu4P3Se4 contains two different new anions, (i) a monomeric (zero-dimensional) selenidophosphate anion [P2Se4](4-) and (ii) a one-dimensional selenidophosphate anion [Formula: see text], which is related to the well-known gray-Se-like [Formula: see text] Zintl anion. Cu4P4Se3 contains one-dimensional [Formula: see text] polyanions, whereas CuP2Se contains the 2D selenidophosphate [Formula: see text] polyanion. It consists of charge-neutral CuP2Se layers separated by a van der Waals gap which is very rare for a Zintl-type phase. Hence, besides black P, CuP2Se constitutes a new possible source of 2D oxidized phosphorus containing layers for intercalation or exfoliation experiments. Additionally, the electronic structures and some fundamental physical properties of the new compounds are reported. All compounds are semiconducting with indirect band gaps of the orders of around 1 eV. The phases reported here add to the structural diversity of chalcogenido phosphates. The structural variety of this family of compounds may translate into a variety of tunable physical properties.

Determination of As, Cd, Cr, Cu, Hg, Sb and Se concentrations by radiochemical neutron activation analysis in different Brazilian regional diets

International Nuclear Information System (INIS)

Favaro, D.I.T.; Maihara, V.A.; Armelin, M.J.A.; Vasconcellos, M.B.A.; Cozzolino, S.M.

1994-01-01

Radiochemical separation procedures developed for the determination of seven elements: As, Cd, Cr, Cu, Hg, Sb and Se in different Brazilian regional diets are described. In the case of the elements As, Hg, Sb and Se, the procedure was based on retention in inorganic exchanger TFO (tin dioxide) and determination of Hg by extraction with Ni(DDC) 2 . For determination of Cd, Cr, Cu and Se the procedure chosen was based on retention in inorganic exchanger HMD (hydrated manganese dioxide) and extraction of Cu and Cd as diethyldithiocarbamate compounds. The accuracy and precision of the methods studied were tested by means of analyses of different reference materials-Due to the lack of data on trace element levels in Brazilian foodstuffs and diets, these methods were applied to determination of these elements in different Brazilian regional diets. These s were supplied by the Food and Experimental Nutrition Department of the Faculty of Pharmaceutical Science, University of Sao Paulo. The daily intake values for these diets are presented for As, Cd, Cr, Cu, Hg, Sb and Se. (author) 21 refs.; 6 tabs

Exotic topological insulator states and topological phase transitions in Sb2Se3-Bi2Se3 heterostructures

KAUST Repository

Zhang, Qianfan

2012-03-27

Topological insulator is a new state of matter attracting tremendous interest due to its gapless linear dispersion and spin momentum locking topological states located near the surface. Heterostructures, which have traditionally been powerful in controlling the electronic properties of semiconductor devices, are interesting for topological insulators. Here, we studied the spatial distribution of the topological state in Sb 2Se 3-Bi 2Se 3 heterostructures by first-principle simulation and discovered that an exotic topological state exists. Surprisingly, the state migrates from the nontrivial Bi 2Se 3 into the trivial Sb 2Se 3 region and spreads across the entire Sb 2Se 3 slab, extending beyond the concept of "surface" state while preserving all of the topological surface state characteristics. This unusual topological state arises from the coupling between different materials and the modification of electronic structure near Fermi energy. Our study demonstrates that heterostructures can open up opportunities for controlling the real-space distribution of the topological state and inducing quantum phase transitions between topologically trivial and nontrivial states. © 2012 American Chemical Society.

Sb{sup III} - Sb{sup V} Exchange Reaction in Hydrochloric: Acid Solutions; Echange Sb{sup III}-Sb{sup V} dans des Solutions d'Acide Chlorhydrique; Reaktsiya obmena Sb(III) - Sb(V) v rastvorakh khloristovodorodnoj kisloty; Intercambio Sb{sup III}-Sb{sup V} en Soluciones de HCl

Energy Technology Data Exchange (ETDEWEB)

Kambara, T.; Yamaguchi, K.; Yasuba, S. [Shizuoka University, Shizuoka City (Japan)

1965-10-15

the chloride concentration was increased to 3.0M by an addition of LiCl. It is noteworthy that an almost linear and sharp increase of the rate was observed until 2.0M chloride concentration. The above fact obtained at a constant hydrogen ion concentration suggests that the chloride atoms act as bridge formation atoms of the intermediate compound for the antimony exchange. To summarize these results, the existence of the maximum exchange rate at about 2.0M HCl concentration in a low HCl concentration region is thought to be well explained. (author) [French] En utilisant {sup 124}Sb comme radioindicateur, les auteurs ont etudie l'echange Sb{sup III} - Sb{sup V} dans des solutions diluees de HCl, notamment les effets de la concentration en HCl et de la forme chimique de l'antimoine sur la vitesse d'echange. Ils ont fait varier la concentration en HCl des solutions d'antimoine ((Sb{sup III}) =(Sb{sup V}) = 6.8 x 10{sup -4}M) de 0,8 a 4,0M et ils ont mesure le temps de demi-echange en tracant la courbe de log(1 - F) en fonction du temps t, en vue de calculer la vitesse d'echange, la reaction etant supposee du deuxieme ordre. Les auteurs ont constate que la vitesse d'echange augmentait fortement avec l'accroissement de la concentration en HCl (a 25 Degree-Sign C, de 0,8 a 2,0M); le maximum a ete atteint pour une concentration de 2,0M, apres quoi la vitesse a diminue avec l'augmentation de la concentration en HCl (a 25 Degree-Sign C, de 2,0 J 4,0M). Dans leurs recherches, les auteurs ont eu recours a deux Sb{sup V}; ils ont utilise le premier aussitot apres dilution dans l'eau d'une solution de Sb{sup V} dans HCl 10M, et la seconde apres avoir laisse reposer 24 heures a la temperature ambiante. (On a aussi laisse reposer les especes de Sb{sup III} apres les avoir preparees a partir d'une solution de Sb{sup III} dans HCl 10M). Dans les deux cas, les maximums ont ete atteints pour une concentration de 2,0M. Dans le premier cas (aussitot apres dilution), la vitesse R{sub 1

Analysis of the 4d7 (4f + 6p) and 4p54d9 configurations of Sn VII, Sb VIII and Te IX

International Nuclear Information System (INIS)

Azarov, V.I.; Joshi, Y.N.; Churilov, S.S.; Ryabtsev, A.N.

1994-01-01

The spectra of tin, antimony and tellerium were photographed in the 120-200 A region on 10.7 m and 3 m grazing incidence spectrographs using a triggered spark source. The 4d 8 -4d 7 (4f + 6p) + 4p 5 4d 9 transitions of Sn VII, Sb VIII and Te IX were investigated. In the Sn VII spectrum 109 new lines were classified in the 152-192 A region and 34 new levels were established, in the Sb VIII spectrum 78 new lines were classified in the 138-158 A region and 21 new levels were established, and in the Te IX 76 new lines were classified in the 121-139 A region and 21 new levels were established. Strong configuration interaction among the 4d 7 (np + mf), and 4p 5 4d 9 (n = 5, 6; m = 4, 5) configurations was observed. Least-squares-fitting (LSF) parametric calculations involving configuration interaction were carried out to interpret the observed spectra. (orig.)

X-ray photoelectron spectra and electronic structure of quasi-one-dimensional SbSeI crystals

Directory of Open Access Journals (Sweden)

J.Grigas

2007-01-01

Full Text Available The paper presents the X-ray photoelectron spectra (XPS of the valence band (VB and of the principal core levels from the (110 and (001 crystal surfaces for the quasi-one-dimensional high permittivity SbSeI single crystal isostructural to ferroelectric SbSI. The XPS were measured with monochromatized Al Ka radiation in the energy range of 0-1400 eV at room temperature. The VB is located from 1.6 to 20 eV below the Fermi level. Experimental energies of the VB and core levels are compared with the results of theoretical ab initio calculations of the molecular model of the SbSeI crystal. The electronic structure of the VB is revealed. Shifts in the core-level binding energies of surface atoms relative to bulk ones, which show a dependency on surface crystallography, have been observed. The chemical shifts of the core levels (CL in the SbSeI crystal for the Sb, I and Se states are obtained.

New pathway for the formation of metallic cubic phase Ge-Sb-Te compounds induced by an electric current.

Science.gov (United States)

Park, Yong-Jin; Cho, Ju-Young; Jeong, Min-Woo; Na, Sekwon; Joo, Young-Chang

2016-02-23

The novel discovery of a current-induced transition from insulator to metal in the crystalline phase of Ge2Sb2Te5 and GeSb4Te7 have been studied by means of a model using line-patterned samples. The resistivity of cubic phase Ge-Sb-Te compound was reduced by an electrical current (~1 MA/cm(2)), and the final resistivity was determined based on the stress current density, regardless of the initial resistivity and temperature, which indicates that the conductivity of Ge-Sb-Te compound can be modulated by an electrical current. The minimum resistivity of Ge-Sb-Te materials can be achieved at high kinetic rates by applying an electrical current, and the material properties change from insulating to metallic behavior without a phase transition. The current-induced metal transition is more effective in GeSb4Te7 than Ge2Sb2Te5, which depends on the intrinsic vacancy of materials. Electromigration, which is the migration of atoms induced by a momentum transfer from charge carriers, can easily promote the rearrangement of vacancies in the cubic phase of Ge-Sb-Te compound. This behavior differs significantly from thermal annealing, which accompanies a phase transition to the hexagonal phase. This result suggests a new pathway for modulating the electrical conductivity and material properties of chalcogenide materials by applying an electrical current.

Optical nonlinear absorption characteristics of Sb2Se3 nanoparticles

Science.gov (United States)

Muralikrishna, Molli; Kiran, Aditha Sai; Ravikanth, B.; Sowmendran, P.; Muthukumar, V. Sai; Venkataramaniah, Kamisetti

2014-04-01

In this work, we report for the first time, the nonlinear optical absorption properties of antimony selenide (Sb2Se3) nanoparticles synthesized through solvothermal route. X-ray diffraction results revealed the crystalline nature of the nanoparticles. Electron microscopy studies revealed that the nanoparticles are in the range of 10 - 40 nm. Elemental analysis was performed using EDAX. By employing open aperture z-scan technique, we have evaluated the effective two-photon absorption coefficient of Sb2Se3 nanoparticles to be 5e-10 m/W at 532 nm. These nanoparticles exhibit strong intensity dependent nonlinear optical absorption and hence could be considered to have optical power limiting applications in the visible range.

Effect of Pressure on the Ferromagnetic Cerium Compound CeCu9Sn4

International Nuclear Information System (INIS)

Ishii, Y.; Mori, N.; Hedo, M.; Uwatoko, Y.

2003-01-01

Electrical resistivity measurements under hydrostatic pressure up to 2.2 GPa was carried out for a ferromagnetic ternary cerium compound CeCu 9 Sn 4 . The ferromagnetic transition temperature increases with increasing pressure up to 0.8 GPa and then decreases with increasing pressure above 1 GPa. Origins of this pressure dependence may be the competition between magnetic interaction in the c-plane and along the c-direction. (author)

Analysis of the Structures and Properties of (GaSb)n (n = 4-9) Clusters through Density Functional Theory.

Science.gov (United States)

Lu, Qi Liang; Luo, Qi Quan; Huang, Shou Guo; Li, Yi De; Wan, Jian Guo

2016-07-07

An optimization strategy combining global semiempirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (GaSb)n clusters up to n = 9. The growth pattern of the clusters differed from those of previously reported group III-V binary clusters. A cagelike configuration was found for cluster sizes n ≤ 7. The structure of (GaSb)6 deviated from that of other III-V clusters. Competition existed between core-shell and hollow cage structures of (GaSb)7. Novel noncagelike structures were energetically preferred over the cages for the (GaSb)8 and (GaSb)9 clusters. Electronic properties, such as vertical ionization potential, adiabatic electron affinities, HOMO-LUMO gaps, and average on-site charges on Ga or Sb atoms, as well as binding energies, were computed.

Laser-induced fluorescence of se, as, and sb in an electrothermal atomizer.

Science.gov (United States)

Swart, D J; Ezer, M; Pacquette, H L; Simeonsson, J B

1998-04-01

Trace detection of Se, As, and Sb atoms has been performed by electrothermal atomization laser-induced fluorescence (ETA-LIF) approaches. Production of far-UV radiation necessary for excitation of As atoms at 193.696 nm and Se atoms at 196.026 nm was accomplished by stimulated Raman shifting (SRS) of the output of a frequency-doubled dye laser operating near 230 nm. Both wavelengths were obtained as second-order anti-Stokes shifts of the dye laser radiation and provided up to 10 μJ/pulse, which was shown through power dependence studies to be sufficient for saturation in the ETA. An excited-state direct line fluorescence approach using excitation at 206.279 nm was also investigated for the LIF detection of Se. High-sensitivity LIF of Sb atoms was accomplished using 206.833-nm excitation and detection at 259.805 nm. The accuracy of the ETA-LIF approaches was demonstrated by determining the As and Se content of aqueous reference samples. The limits of detection (absolute mass) were 200 fg by ground-state LIF and 150 fg by excited-state direct line fluorescence for Se, 200 fg for As, and 10 fg for Sb; these LODs compare favorably with results reported previously in the literature for ETA-LIF, GFAAS, and ICP-MS methods.

Effect of SbSn additions on the physical characterization of amorphous Se

Energy Technology Data Exchange (ETDEWEB)

Abdel-Rahim, Farid M., E-mail: farid.elkhateb@gmail.com [Physics Department, Faculty of Science, Al-Azhar, University, Assiut Branch, Assiut (Egypt); Physics Department, Faculty of Science and Arts, Khulais, King Abdulaziz University (KAU) (Saudi Arabia); Aly, K.A., E-mail: Kamalaly2001@gmail.com [Physics Department, Faculty of Science, Al-Azhar, University, Assiut Branch, Assiut (Egypt); Physics Department, Faculty of Science and Arts, Khulais, King Abdulaziz University (KAU) (Saudi Arabia); Dahshan, A. [Department of Physics, Faculty of Science, Port Said, University, Port Said (Egypt); Physics Department - Faculty of Girls - King Khalid University, Abha (Saudi Arabia)

2011-08-15

Highlights: {yields} The present work deals with the incorporation the optical properties of amorphous Se with SbSn. {yields} High accuracy determination of the film thickness and the complex index of refraction. {yields} The allowed non-direct electronic transitions are mainly responsible for the photon absorption in the investigated films. {yields} The changes in the refractive index were discussed in terms of the single-oscillator model (Wemple-DiDomenico relationship). {yields} The obtained results were discussed in terms of the chemical-bond approach. - Abstract: Different compositions of Se{sub 100-x}(SbSn){sub x} (0 {<=} x {<=} 14 at.%) glasses were prepared by the well-known melt quench technique. Thin films of these glasses were prepared by thermal evaporation onto ultrasonic cleaned glass substrate. Transmittance spectra of these films were measured in the wavelength range 400-2500 nm by using Jasco double beam spectrophotometer. A straight forward analysis proposed by Swanepoel, based on the maxima and minima of the transmittance spectra, allows to accurate determination of the film thickness and the complex index of refraction. Increasing SbSn content at the expense of Se atoms is found to affect the refractive index and the extinction coefficient of these films. The refractive indexes were discussed in terms of the single-oscillator Wemple-DiDomenico model. The compositional dependence of the optical band gap for the Se{sub 100-x}(SbSn){sub x} (0 {<=} x {<=} 14 at.%) thin films is discussed in terms of the chemical-bond approach.

Synthesis and Thermoelectric Properties of Ni-Doped ZrCoSb Half-Heusler Compounds

Directory of Open Access Journals (Sweden)

Degang Zhao

2018-01-01

Full Text Available The Ni-doped ZrCo1−xNixSb half-Heusler compounds were prepared by arc-melting and spark plasma sintering technology. X-ray diffraction analysis results showed that all samples were crystallized in a half-Heusler phase. Thermoelectric properties of ZrCo1−xNixSb compounds were measured from room temperature to 850 K. The electrical conductivity and the absolute value of Seebeck coefficient increased with the Ni-doping content increasing due to the Ni substitution at Co. sites. The lattice thermal conductivity of ZrCo1−xNixSb samples was depressed dramatically because of the acoustic phonon scattering and point defect scattering. The figure of merit of ZrCo1−xNixSb compounds was improved due to the decreased thermal conductivity and improved power factor. The maximum ZT value of 0.24 was achieved for ZrCo0.92Ni0.08Sb sample at 850 K.

Density functional study of BiSbTeSe{sub 2} topological insulator thin films

Energy Technology Data Exchange (ETDEWEB)

Mohammadpourrad, Zahra; Abolhassani, Mohammadreza [Department of Physics, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

2017-08-15

In this work, using density functional theory calculations, we have investigated the band topology of bulk BiSbTeSe{sub 2} and its thin film electronic properties in several thicknesses. It is one member of the quaternary compounds Bi{sub 2-x}Sb{sub x}Te{sub 3-y}Se{sub y} (BSTS) with the best intrinsic bulk insulating behavior. Based on our calculations we have found that a band inversion at Γ-point is induced when spin-orbit coupling is turned on, with an energy gap of about 0.318 eV. The film thickness has an effect on the surface states such that a gap opens at Dirac point in 6 quintuple-layers film and with decrease in thickness, the magnitude of the gap increases. The atomic contributions have been mapped out for the first few layers of thin films to demonstrate the surface states. The relative charge density has been calculated layer-wise and the penetration depth of the surface states into the bulk region is found to be about 2.5-3.5 quintuple layers, depending on the termination species of thin films. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Synthetic Cu 0.507(5)Pb 8.73(9)Sb 8.15(8)I 1.6S 20.0(2) nanowires

Science.gov (United States)

Kryukova, Galina N.; Heuer, Matthias; Wagner, Gerald; Doering, Thomas; Bente, Klaus

2005-01-01

Nanowires of an iodine containing Pb-Sb-sulfosalt have been synthesized by chemical vapor transport. Their structure was studied using high-resolution transmission electron microscopy and X-ray powder diffraction. The lattice parameters show values equal to a=4.9801(4) nm, b=0.41132(8) nm (with two-fold superstructure), c=2.1989(1) nm and β=99.918(6)°. These parameters and the results of a multislice simulation are in good agreement with the mineral pillaite, Cu 0.10Pb 9.16Sb 9.84S 22.94Cl 1.06O 0.5 (space group C2/m, a=4.949(1) nm, b=0.41259(8) nm, c=2.1828(4) nm, and β=99.62(3)°). Microprobe and EDX analyses yielded a chemical composition of Cu 0.507(5)Pb 8.73(9)Sb 8.15(8)I 1.6S 20.0(2) which is close to natural pillaite but contains no oxygen and iodine instead of chlorine. The structure of the investigated material is based on chains of M-S polyhedra ( M=Pb or Sb) typical for the architecture of sulfosalts implying iodine atoms in trigonal prismatic coordination with Pb atoms from the M-S polyhedra of neighboring chains. The [010] superstructure of the specimen was found to be unstable under electron beam irradiation with a rapid decrease of the b lattice parameter from 0.8 to 0.4 nm within 5 min.

Synthetic Cu0.507(5)Pb8.73(9)Sb8.15(8)I1.6S20.0(2) nanowires

International Nuclear Information System (INIS)

Kryukova, Galina N.; Heuer, Matthias; Wagner, Gerald; Doering, Thomas; Bente, Klaus

2005-01-01

Nanowires of an iodine containing Pb-Sb-sulfosalt have been synthesized by chemical vapor transport. Their structure was studied using high-resolution transmission electron microscopy and X-ray powder diffraction. The lattice parameters show values equal to a=4.9801(4)nm, b=0.41132(8)nm (with two-fold superstructure), c=2.1989(1)nm and β=99.918(6) o . These parameters and the results of a multislice simulation are in good agreement with the mineral pillaite, Cu 0.10 Pb 9.16 Sb 9.84 S 22.94 Cl 1.06 O 0.5 (space group C2/m, a=4.949(1)nm, b=0.41259(8)nm, c=2.1828(4)nm, and β=99.62(3) o ). Microprobe and EDX analyses yielded a chemical composition of Cu 0.507(5) Pb 8.73(9) Sb 8.15(8) I 1.6 S 20.0(2) which is close to natural pillaite but contains no oxygen and iodine instead of chlorine. The structure of the investigated material is based on chains of M-S polyhedra (M=Pb or Sb) typical for the architecture of sulfosalts implying iodine atoms in trigonal prismatic coordination with Pb atoms from the M-S polyhedra of neighboring chains. The [010] superstructure of the specimen was found to be unstable under electron beam irradiation with a rapid decrease of the b lattice parameter from 0.8 to 0.4nm within 5min

Exotic topological insulator states and topological phase transitions in Sb2Se3-Bi2Se3 heterostructures

KAUST Repository

Zhang, Qianfan; Zhang, Zhiyong; Zhu, Zhiyong; Schwingenschlö gl, Udo; Cui, Yi

2012-01-01

in controlling the electronic properties of semiconductor devices, are interesting for topological insulators. Here, we studied the spatial distribution of the topological state in Sb 2Se 3-Bi 2Se 3 heterostructures by first-principle simulation and discovered

Discovery of highly spin-polarized conducting surface states in the strong spin-orbit coupling semiconductor Sb2Se3

Science.gov (United States)

Das, Shekhar; Sirohi, Anshu; Kumar Gupta, Gaurav; Kamboj, Suman; Vasdev, Aastha; Gayen, Sirshendu; Guptasarma, Prasenjit; Das, Tanmoy; Sheet, Goutam

2018-06-01

Majority of the A2B3 -type chalcogenide systems with strong spin-orbit coupling (SOC), such as Bi2Se3,Bi2Te3 , and Sb2Te3 , etc., are topological insulators. One important exception is Sb2Se3 where a topological nontrivial phase was argued to be possible under ambient conditions, but such a phase could be detected to exist only under pressure. In this paper, we show that Sb2Se3 like Bi2Se3 displays a generation of highly spin-polarized current under mesoscopic superconducting point contacts as measured by point-contact Andreev reflection spectroscopy. In addition, we observe a large negative and anisotropic magnetoresistance of the mesoscopic metallic point contacts formed on Sb2Se3 . Our band-structure calculations confirm the trivial nature of Sb2Se3 crystals and reveal two trivial surface states one of which shows large spin splitting due to Rashba-type SOC. The observed high spin polarization and related phenomena in Sb2Se3 can be attributed to this spin splitting.

Structure and thermoelectric property of Te doped paracostibite CoSb1-xTexS compounds

Science.gov (United States)

You, Yonghui; Su, Xianli; Liu, Wei; Yan, Yonggao; Fu, Jiefei; Cheng, Xin; Zhang, Cheng; Tang, Xinfeng

2018-06-01

Paracostibite (CoSbS), a newly developed thermoelectric material, has aroused lots of interest due to its highly earth abundant and inexpensive constituent elements and potential application for thermoelectric power generation in the intermediate temperature range. Herein, a series of CoSb1-xTexS (x = 0-0.09) compounds were prepared by vacuum melting and annealing followed by SPS processing, and the effects of Te doping on the structure and thermoelectric properties were systematically investigated. Doping Te on the Sb site increases the carrier concentration up to 7.24 × 1020 cm-3 for CoSb0.93Te0.07S compound which is several orders of magnitude higher than that of un-doped CoSbS, and enhances the power factor. The maximum power factor of 14.07 μW cm-1 K-2 is attained at 900 K. Concomitantly, doping with Te on the Sb site leads to effective scattering of heat carrying phonon, accompanying with a strong suppression of the thermal conductivity with the increase of Te content, resulting in an increase of the ZT. A maximum ZT of 0.43 at 900 K is attained for CoSb0.93Te0.07S compound, which is 139% higher than that of un-doped CoSbS compound.

Selective Se-for-S substitution in Cs-bearing uranyl compounds

Energy Technology Data Exchange (ETDEWEB)

Gurzhiy, Vladislav V., E-mail: vladgeo17@mail.ru [Department of Crystallography, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, Russia Federation (Russian Federation); Tyumentseva, Olga S.; Krivovichev, Sergey V. [Department of Crystallography, St. Petersburg State University, University Emb. 7/9, 199034 St. Petersburg, Russia Federation (Russian Federation); Tananaev, Ivan G. [Far Eastern Federal University, Suhanova st. 8, Vladivostok 690950 (Russian Federation)

2017-04-15

Phase formation in the mixed sulfate-selenate aqueous system of uranyl nitrate and cesium nitrate has been investigated. Two types of crystalline compounds have been obtained and characterized using a number of experimental (single crystal XRD, FTIR, SEM) and theoretical (information-based complexity calculations, topological analysis) techniques. No miscibility gaps have been observed for Cs{sub 2}[(UO{sub 2}){sub 2}(TO{sub 4}){sub 3}] (T= S, Se), which crystallizes in tetragonal system, P-42{sub 1}m, a =9.616(1)–9.856(2), c =8.105(1)–8.159(1) Å, V =749.6(2)–792.5(3) Å{sup 3}. Nine phases with variable amount of S and Se have been structurally characterized. The structures of the Cs{sub 2}[(UO{sub 2}){sub 2}(TO{sub 4}){sub 3}] (T= S, Se) compounds are based upon the [(UO{sub 2}){sub 2}(TO{sub 4}){sub 3}]{sup 2-} layers of corner-sharing uranyl pentagonal bipyramids and TO{sub 4} tetrahedra. The layers contain two types of tetrahedral sites: T1 (3-connected, i.e. having three O atoms shared by adjacent uranyl polyhedra) and T2 (4-connected). The Se-for-S substitution in tetrahedral sites is highly selective with smaller S{sup 6+} cation showing a strong preference for the more tightly bonded T2 site. Crystallization in the pure Se system starts with the formation of Cs{sub 2}[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)](H{sub 2}O) crystals, its subsequent dissolution and formation of Cs{sub 2}[(UO{sub 2}){sub 2}(SeO{sub 4}){sub 3}]. The information-based structural complexity calculations for these two phases support the rule that more topologically complex structures form at the latest stages of crystallization. - Graphical abstract: Nine phases representing the Cs{sub 2}[(UO{sub 2}){sub 2}(TO{sub 4}){sub 3}] (T= S, Se) solid solution series with variable amount of S and Se have been prepared by isothermal evaporation from aqueous solutions and characterized using a number of experimental and theoretical techniques. No immiscibility is observed between the

Linear and nonlinear optical properties of Sb-doped GeSe2 thin films

Science.gov (United States)

Zhang, Zhen-Ying; Chen, Fen; Lu, Shun-Bin; Wang, Yong-Hui; Shen, Xiang; Dai, Shi-Xun; Nie, Qiu-Hua

2015-06-01

Sb-doped GeSe2 chalcogenide thin films are prepared by the magnetron co-sputtering method. The linear optical properties of as-deposited films are derived by analyzing transmission spectra. The refractive index rises and the optical band gap decreases from 2.08 eV to 1.41 eV with increasing the Sb content. X-ray photoelectron spectra further confirm the formation of a covalent Sb-Se bond. The third-order nonlinear optical properties of thin films are investigated under femtosecond laser excitation at 800 nm. The results show that the third-order nonlinear optical properties are enhanced with increasing the concentration of Sb. The nonlinear refraction indices of these thin films are measured to be on the order of 10-18 m2/W with a positive sign and the nonlinear absorption coefficients are obtained to be on the order of 10-10 m/W. These excellent properties indicate that Sb-doped Ge-Se films have a good prospect in the applications of nonlinear optical devices. Project supported by the National Key Basic Research Program of China (Grant No. 2012CB722703), the National Natural Science Foundation of China (Grant No. 61377061), the Young Leaders of Academic Climbing Project of the Education Department of Zhejiang Province, China (Grant No. pd2013092), the Program for Innovative Research Team of Ningbo City, China (Grant No. 2009B217), and the K. C. Wong Magna Fund in Ningbo University, China.

AgSb(S{sub x}Se{sub 1−x}){sub 2} thin films for solar cell applications

Energy Technology Data Exchange (ETDEWEB)

González, J.O. [Universidad Autónoma de Nuevo León, Facultad de Ingeniería Mecánica y Eléctrica, San Nicolás de los Garza, Nuevo León 66450, México (Mexico); Shaji, S.; Avellaneda, D. [Universidad Autónoma de Nuevo León, Facultad de Ingeniería Mecánica y Eléctrica, San Nicolás de los Garza, Nuevo León 66450, México (Mexico); Universidad Autónoma de Nuevo León-CIIDIT, Apodaca, Nuevo León, México (Mexico); Castillo, A.G.; Roy, T.K. Das [Universidad Autónoma de Nuevo León, Facultad de Ingeniería Mecánica y Eléctrica, San Nicolás de los Garza, Nuevo León 66450, México (Mexico); and others

2013-05-15

Highlights: ► AgSb(S{sub x}Se{sub 1−x}){sub 2} thin films were formed by heating Na{sub 2}SeSO{sub 3} dipped Sb{sub 2}S{sub 3}/Ag layers. ► S/Se ratio was varied by changing the dipping time in Na{sub 2}SeSO{sub 3} solution. ► Characterized the films using XRD, XPS, SEM, Optical and electrical measurements. ► Band gap engineering of 1−1.1 eV for x = 0.51 and 0.52 respectively. ► PV Glass/FTO/CdS/AgSb(S{sub x}Se{sub 1−x}){sub 2}/C were prepared showing V{sub oc} = 410 mV, J{sub sc} = 5.7 mA/cm{sup 2}. - Abstract: Silver antimony sulfoselenide (AgSb(S{sub x}Se{sub 1−x}){sub 2}) thin films were prepared by heating glass/Sb{sub 2}S{sub 3}/Ag layers after selenization using sodium selenosulphate solution. First, Sb{sub 2}S{sub 3} thin films were deposited on glass substrates from a chemical bath containing SbCl{sub 3} and Na{sub 2}S{sub 2}O{sub 3}. Then Ag thin films were thermally evaporated onto glass/Sb{sub 2}S{sub 3}, followed by selenization by dipping in an acidic solution of Na{sub 2}SeSO{sub 3}. The duration of selenium dipping was varied as 30 min and 2 h. The heating condition was at 350 °C for 1 h in vacuum. Analysis of X-ray diffraction pattern of the thin films formed after heating showed the formation of AgSb(S{sub x}Se{sub 1−x}){sub 2}. Morphology and elemental analysis were done by scanning electron microscopy and energy dispersive X-ray detection. Depth profile of composition of the thin films was performed by X-ray Photoelectron Spectroscopy. The spectral study showed the presence of Ag, Sb, S, and Se, and the corresponding binding energy analysis confirmed the formation of AgSb(S{sub x}Se{sub 1−x}){sub 2}. Photovoltaic structures (PV) were prepared using AgSb(S{sub x}Se{sub 1−x}){sub 2} thin films as absorber and CdS thin films as window layers on FTO coated glass substrates. The PV structures were heated at 60–80 °C in air for 1 h to improve ohmic contact. Analysis of J–V characteristics of the PV structures showed V

Electronic and magnetic structures of ferrimagnetic Mn{sub 2}Sb compound

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2015-01-15

The Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Mn{sub 1} and Mn{sub 2} atoms. Magnetic moment considered to lie along (0 0 1) axes are computed. The antiferromagnetic energy of Mn{sub 2}Sb systems is obtained. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Mn{sub 1}−Mn{sub 2} in Mn{sub 2}Sb are given by using the mean field theory. The HTSEs of the magnetic susceptibility of with the magnetic moments in Mn{sub 2}Sb (m{sub Mn{sub 1}}and m{sub Mn{sub 2}}) through Ising model is given up to tenth order series in (x=J(Mn{sub 1}−Mn{sub 2})/k{sub B}T). The Néel temperature T{sub N}(K) is obtained by HTSEs applied to the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well. - Highlights: • Ab initio calculations is using to investigate both electronic and magnetic properties of the Mn{sub 2}Sb compound. • Obtained data from ab initio calculations are used as input for the HTSEs. • The Néel temperature is obtained for Mn{sub 2}Sb compound.

Chemical and structural evolution in the Th-SeO3(2-)/SeO4(2-) system: from simple selenites to cluster-based selenate compounds.

Science.gov (United States)

Xiao, Bin; Langer, Eike; Dellen, Jakob; Schlenz, Hartmut; Bosbach, Dirk; Suleimanov, Evgeny V; Alekseev, Evgeny V

2015-03-16

While extensive success has been gained in the structural chemistry of the U-Se system, the synthesis and characterization of Th-based Se structures are widely unexplored. Here, four new Th-Se compounds, α-Th(SeO3)2, β-Th(SeO3)2, Th(Se2O5)2, and Th3O2(OH)2(SeO4)3, have been obtained from mild hydrothermal or low-temperature (180-220 °C) flux conditions and were subsequently structurally and spectroscopically characterized. The crystal structures of α-Th(SeO3)2 and β-Th(SeO3)2 are based on ThO8 and SeO3 polyhedra, respectively, featuring a three-dimensional (3D) network with selenite anions filling in the Th channels along the a axis. Th(Se2O5)2 is a 3D framework composed of isolated ThO8 polyhedra interconnected by [Se2O5](2-) dimers. Th3O2(OH)2(SeO4)3 is also a 3D framework constructed by octahedral hexathorium clusters [Th6(μ3-O)4(μ3-OH)4](12+), which are interlinked by selenate groups SeO4(2-). The positions of the vibrational modes associated with both Se(IV)O3(2-) and Se(VI)O4(2-) units, respectively, were determined for four compounds, and the Raman spectra of α- and β-Th(SeO3)2 are compared and discussed in detail.

Structural and optical properties of Sb65Se35-xGex thin films

Science.gov (United States)

Saleh, S. A.; Al-Hajry, A.; Ali, H. M.

2011-07-01

Sb65Se35-xGex (x=0-20 at.%) thin films, prepared by the electron beam evaporation technique on ultrasonically cleaned glass substrates at 300 K, were investigated. The amorphous structure of the thin films was confirmed by x-ray diffraction analysis. The structure was deduced from the Raman spectra measured for all germanium contents in the Sb-Se-Ge matrix. The absorption coefficient (α) of the films was determined by optical transmission measurements. The compositional dependence of the optical band gap is discussed in light of topological and chemical ordered network models.

Giant magnetoresistance associated with a first-order transition between two ferrimagnetic states in Mn2-xZnxSb (x < 0.3) compounds

International Nuclear Information System (INIS)

Zhang, Q; Zhang, Y Q; Li, Y B; Du, J; Feng, W J; Li, D; Zhang, Z D

2008-01-01

A giant magnetoresistance (GMR) is observed in the Mn 2-x Zn x Sb (x 1.9 Zn 0.1 Sb compound. Different from other Mn 2 Sb-based compounds, the GMR in Mn 2-x Zn x Sb is closely correlated with a field-induced transition from a weak ferrimagnetic (WFI) state to a ferrimagnetic (FI) state. It is understood that the influences of both super-zone gap and spin-dependent scattering are responsible for GMR in the present system. Magnetic hysteresis and phase coexistence of the WFI and the FI phases suggest that this WFI-FI transition is of first order. The different mechanisms responsible for butterfly loops of magnetization/resistivity curves in different magnetic states are discussed

Phase stability and lattice thermal conductivity reduction in CoSb{sub 3} skutterudites, doped with chalcogen atoms

Energy Technology Data Exchange (ETDEWEB)

Battabyal, M., E-mail: manjusha.battabyal@project.arci.res.in; Priyadarshini, B.; Gopalan, R. [International Advanced Research Centre for Powder Metallurgy and New Materials (ARCI), IIT M Research Park, Taramani, Chennai-600113 (India); Pradipkanti, L.; Satapathy, Dillip K. [Department of Physics, Indian Institute of Technology Madras, Chennai-600036 (India)

2016-07-15

We report a significant reduction in the lattice thermal conductivity of the CoSb{sub 3} skuttertudites, doped with chalcogen atoms. Te/Se chalcogen atoms doped CoSb{sub 3} skutterudite samples (Te{sub 0.1}Co{sub 4}Sb{sub 12}, Se{sub 0.1}Co{sub 4}Sb{sub 12}, Te{sub 0.05}Se{sub 0.05}Co{sub 4}Sb{sub 12}) are processed by ball milling and spark plasma sintering. X-ray diffraction data combined with energy dispersive X-ray spectra indicate the doping of Te/Se chalcogen atoms in the skutterudite. The temperature dependent X-ray diffraction confirms the stability of the Te/Se doped CoSb{sub 3} skutterudite phase and absence of any secondary phase in the temperature range starting from 300 K to 773 K. The Raman spectroscopy reveals that different chalcogen dopant atoms cause different resonant optical vibrational modes between the dopant atom and the host CoSb{sub 3} skutterudite lattice. These optical vibrational modes do scatter heat carrying acoustic phonons in a different spectral range. It was found that among the Te/Se chalcogen atoms, Te atoms alter the host CoSb{sub 3} skutterudite lattice vibrations to a larger extent than Se atoms, and can potentially scatter more Sb related acoustic phonons. The Debye model of lattice thermal conductivity confirms that the resonant phonon scattering has important contributions to the reduction of lattice thermal conductivity in CoSb{sub 3} skutterudites doped with Te/Se chalcogen atoms. Lattice thermal conductivity ∼ 0.9 W/mK at 773 K is achieved in Te{sub 0.1}Co{sub 4}Sb{sub 12} skutterudites, which is the lowest value reported so far in CoSb{sub 3} skutterudites, doped with single Te chalcogen atom.

Structural stability of ternary C22–Zr6X2Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22–Zr6Sn2T′ (T′=Fe, Co, Ni, Cu) compounds

International Nuclear Information System (INIS)

Colinet, Catherine; Crivello, Jean-Claude; Tedenac, Jean-Claude

2013-01-01

The crystal and electronic structures, and the thermodynamic properties of Zr 6 X 2 Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr 6 Sn 2 T′ (T′=Fe, Co, Ni, Cu) ternary compounds in the Fe 2 P-type structure have been investigated by means of first principle calculations. The calculated structural parameters are in good agreement with the experimental data. The total electronic densities of states as well as the Bader charges of the atoms have been computed. Both electronic and size effects allow to explain the stability of the ternary Zr 6 X 2 Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr 6 Sn 2 T′ (T′=Fe, Co, Ni, Cu) compounds. - Graphical abstract: Valence charge electronic localization function (ELF) calculated for Zr 6 Sb 2 Co compound. Display Omitted - Highlights: • Structural stability of Zr 6 X 2 T′ compounds (X: p element, T′: late transition metal) in the Fe 2 P-type structure. • First principles calculation of lattice parameters and enthalpies of formation. • Electronic densities of state in the series Zr 6 Sn 2 T′ (T′=Fe, Co, Ni, Cu). • Electronic densities of state in the series Zr 6 X 2 Co (X=Al, Ga, Sn, As, Sb, Bi, Te)

Density functional simulations of Sb-rich GeSbTe phase change alloys

International Nuclear Information System (INIS)

Gabardi, S; Bernasconi, M; Caravati, S; Parrinello, M

2012-01-01

We generated models of the amorphous phase of Sb-rich GeSbTe phase change alloys by quenching from the melt within density functional molecular dynamics. We considered the two compositions Ge 1 Sb 1 Te 1 and Ge 2 Sb 4 Te 5 . Comparison with previous results on the most studied Ge 2 Sb 2 Te 5 allowed us to draw some conclusions on the dependence of the structural properties of the amorphous phase on the alloy composition. Vibrational and electronic properties were also scrutinized. Phonons at high frequencies above 200 cm -1 are localized in tetrahedra around Ge atoms in Sb-rich compounds as well as in Ge 2 Sb 2 Te 5 . All compounds are semiconducting in the amorphous phase, with a band gap in the range 0.7-1.0 eV.

Density functional simulations of Sb-rich GeSbTe phase change alloys

Science.gov (United States)

Gabardi, S.; Caravati, S.; Bernasconi, M.; Parrinello, M.

2012-09-01

We generated models of the amorphous phase of Sb-rich GeSbTe phase change alloys by quenching from the melt within density functional molecular dynamics. We considered the two compositions Ge1Sb1Te1 and Ge2Sb4Te5. Comparison with previous results on the most studied Ge2Sb2Te5 allowed us to draw some conclusions on the dependence of the structural properties of the amorphous phase on the alloy composition. Vibrational and electronic properties were also scrutinized. Phonons at high frequencies above 200 cm-1 are localized in tetrahedra around Ge atoms in Sb-rich compounds as well as in Ge2Sb2Te5. All compounds are semiconducting in the amorphous phase, with a band gap in the range 0.7-1.0 eV.

Treatment for GaSb surfaces using a sulphur blended (NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4} solution

Energy Technology Data Exchange (ETDEWEB)

Murape, D.M., E-mail: Davison.Murape@nmmu.ac.za [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa); Eassa, N.; Neethling, J.H. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa); Betz, R. [Department of Chemistry, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa); Coetsee, E.; Swart, H.C. [Department of Physics, University of the Free State, PO Box 339, Bloemfontein, 9300 (South Africa); Botha, J.R.; Venter, A. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth, 6031 (South Africa)

2012-07-01

A sulphur based chemical, [(NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}] to which S has been added, not previously reported for the treatment of (1 0 0) n-GaSb surfaces, is introduced and benchmarked against the commonly used passivants Na{sub 2}S{center_dot}9H{sub 2}O and (NH{sub 4}){sub 2}S. The surfaces of the treated material were studied by scanning electron microscopy (SEM), Auger electron spectroscopy (AES) and X-ray photoelectron spectroscopy (XPS). It has been found that the native oxides present on the GaSb surface are more effectively removed when treated with ([(NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}] + S) than with (NH{sub 4}){sub 2}S or Na{sub 2}S{center_dot}9H{sub 2}O, as evidenced by the ratio of the O{sub 506eV} to Sb{sub 457eV} AES peaks. XPS results reveal that Sb{sub 2}S{sub 3}/Sb{sub 2}S{sub 5} 'replaces' Sb{sub 2}O{sub 3}/Sb{sub 2}O{sub 5}, suggesting that sulphur atoms substitute oxygen atoms in Sb{sub 2}O{sub 3}/Sb{sub 2}O{sub 5} to form Sb-S. It seems sulphurization only partially removes Ga{sub 2}O{sub 3}. Treatment with ([(NH{sub 4}){sub 2}S/(NH{sub 4}){sub 2}SO{sub 4}] + S) also results in a noteworthy improvement in the current-voltage (I-V) characteristics of Au/n-GaSb Schottky contacts compared to those fabricated on as-received material.

Phase diagram of ZnCr2pA12-2pS(Se)4 and Zn1-pCdpCr2S(Se)4

International Nuclear Information System (INIS)

Afif, K.; Benyoussef, A.; Hamedoun, M.; Hourmatallah, A.

1999-06-01

We compute the phase diagram of the nonmetallic compounds ZnCr2 p A1 2-2p S(Se) 4 (I[S,Se]) and Zn 1-p Cd p Cr 2 S(Se) 4 (II[S,Se]). We consider the bond-diluted Ising model on the spinel B site (S.B.S.) lattice with competitive exchange interactions, i.e. the ferromagnetic exchange interaction J 1 between nearest neighbours (n.n.) and the antiferromagnetic superexchange interaction J 2 between next-nearest neighbours' (n.n.n.) (and/or the more distant superexchange interactions J i (i > 1). Dilution and competition are found to be responsible for the spill glass phase and the percolation behaviour. (author)

Impact of microstructure on the thermoelectric properties of the ternary compound Ce{sub 3}Cu{sub 3}Sb{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Witas, Piotr, E-mail: pwitas@us.edu.pl [Institute of Physics, University of Silesia, Uniwersytecka 4, Katowice 40-007 (Poland); Goraus, Jerzy; Zajdel, Paweł; Balin, Katarzyna; Koperski, Janusz [Institute of Physics, University of Silesia, Uniwersytecka 4, Katowice 40-007 (Poland); Lelątko, Józef [Institute of Materials Science, University of Silesia, 75 Pułku Piechoty 1a, Chorzów 41-500 (Poland); Ślebarski, Andrzej [Institute of Physics, University of Silesia, Uniwersytecka 4, Katowice 40-007 (Poland)

2017-01-15

We present detailed structural and thermoelectric studies of the ternary compound Ce{sub 3}Cu{sub 3}Sb{sub 4}. This material is of interest due to previously reported considerable thermopower above room temperature (∼ 100 μV/K) and low thermal conductivity (2 W/(m K)). Here, we present detailed studies concerning microstructural and thermoelectric data, their variation across the samples and possible explanations for the observed behaviour. We have used X-ray diffraction, scanning electron microscopy (SEM), and time-of-flight secondary ion mass spectrometry (TOF-SIMS) for microstructural analysis. The thermoelectric properties were examined using a physical property measurement system (PPMS). We analyse the impact of the sample quality on the thermoelectric properties. The most unstable parameter is the material resistivity which varies between 1.5 and 15 mΩ cm at room temperature. The properties variability is mainly due to structural defects caused by stresses during material preparation and also due to formation of foreign phases CeCuSb{sub 2} and CeSb. The figure of merit ZT is also strongly dependent on the quality of the sample. The largest value ZT ≈ 0.15 at 400 K is determined for the almost stoichiometric sample with small amounts of a impurity phases. - Highlights: •The Ce{sub 3}Cu{sub 3}Sb{sub 4} has considerable thermoelectric properties and potential for further chemical and/or structural modification. •The control over foreign phases formation is challenging. •The defects arising during arc melting process highly deteriorate ZT of material.

First-principles study of the amorphous In3SbTe2 phase change compound

Science.gov (United States)

Los, Jan H.; Kühne, Thomas D.; Gabardi, Silvia; Bernasconi, Marco

2013-11-01

Ab initio molecular dynamics simulations based on density functional theory were performed to generate amorphous models of the phase change compound In3SbTe2 by quenching from the melt. In-Sb and In-Te are the most abundant bonds with only a minor fraction of Sb-Te bonds. The bonding geometry in the amorphous phase is, however, strongly dependent on the density in the range 6.448-5.75 g/cm3 that we investigated. While at high density the bonding geometry of In atoms is mostly octahedral-like as in the cubic crystalline phase of the ternary compound In3SbTe2, at low density we observed a sizable fraction of tetrahedral-like geometries similar to those present in the crystalline phase of the two binary compounds InTe and InSb that the ternary system can be thought to be made of. We show that the different ratio between octahedral-like and tetrahedral-like bonding geometries has fingerprints in the optical and vibrational spectra.

New antiferromagnetic semiconductor CuCr1.5Sb0.5S4

International Nuclear Information System (INIS)

Kesler, Ya.A.; Koroleva, L.I.; Mikheev, M.G.; Odintsov, A.G.; Filimonov, D.S.

1993-01-01

New halcogenide compound with spinel-antiferromagnetic semiconductor CuCr 1.5 Sb 0.5 S 4 are obtained and studied for the first time. Magnetic properties of this compound, namely, magnetization linear dependence, maximum on PHI(T) curve in the low-temperature area and realization of the Curie-Weis law for paramagnetic susceptibility with negative paramagnetic temperature testiby to the fact that this compound is antiferromagnetic

Synthesis and crystal structure of Cd2SbBr2

International Nuclear Information System (INIS)

Reshetova, L.N.; Shevel'kov, A.V.; Popovkin, B.A.

1999-01-01

A new cadmium antimonidobromide, i.e. Cd 2 SbBr 2 , has been synthesized by the standard ampoule method. The compound is crystallized in monoclinic system of sp. gr. P2 1 :a=8.244 (1), b=9.920(1), c=8.492(1) A, Β=116.80(1) deg. Binuclear anions of Sb 2 4- (Sb-Sb 2.78 A), octahedrically surrounded by six cadmium atoms, are a basic specific feature of the structure. Octahedrons of Sb 2 Cd 6 , by collectivizing the equatorial vertices. form layers, the alternation mode of which is similar to the one described for cadmium and mercury arsenidochlorides

High absorption coefficients of the CuSb(Se,Te2 and CuBi(S,Se2 alloys enable high-efficient 100 nm thin-film photovoltaics

Directory of Open Access Journals (Sweden)

Chen Rongzhen

2017-01-01

Full Text Available We demonstrate that the band-gap energies Eg of CuSb(Se,Te2 and CuBi(S,Se2 can be optimized for high energy conversion in very thin photovoltaic devices, and that the alloys then exhibit excellent optical properties, especially for tellurium rich CuSb(Se1−xTex2. This is explained by multi-valley band structure with flat energy dispersions, mainly due to the localized character of the Sb/Bi p-like conduction band states. Still the effective electron mass is reasonable small: mc ≈ 0.25m0 for CuSbTe2. The absorption coefficient α(ω for CuSb(Se1−xTex2 is at ħω = Eg + 1 eV as much as 5–7 times larger than α(ω for traditional thin-film absorber materials. Auger recombination does limit the efficiency if the carrier concentration becomes too high, and this effect needs to be suppressed. However with high absorptivity, the alloys can be utilized for extremely thin inorganic solar cells with the maximum efficiency ηmax ≈ 25% even for film thicknesses d ≈ 50 − 150 nm, and the efficiency increases to ∼30% if the Auger effect is diminished.

High absorption coefficients of the CuSb(Se,Te)2 and CuBi(S,Se)2 alloys enable high-efficient 100 nm thin-film photovoltaics

Science.gov (United States)

Chen, Rongzhen; Persson, Clas

2017-06-01

We demonstrate that the band-gap energies Eg of CuSb(Se,Te)2 and CuBi(S,Se)2 can be optimized for high energy conversion in very thin photovoltaic devices, and that the alloys then exhibit excellent optical properties, especially for tellurium rich CuSb(Se1-xTex)2. This is explained by multi-valley band structure with flat energy dispersions, mainly due to the localized character of the Sb/Bi p-like conduction band states. Still the effective electron mass is reasonable small: mc ≈ 0.25m0 for CuSbTe2. The absorption coefficient α(ω) for CuSb(Se1-xTex)2 is at ħω = Eg + 1 eV as much as 5-7 times larger than α(ω) for traditional thin-film absorber materials. Auger recombination does limit the efficiency if the carrier concentration becomes too high, and this effect needs to be suppressed. However with high absorptivity, the alloys can be utilized for extremely thin inorganic solar cells with the maximum efficiency ηmax ≈ 25% even for film thicknesses d ≈ 50 - 150 nm, and the efficiency increases to ˜30% if the Auger effect is diminished.

Influence of silver on the anodic corrosion and gas evolution of Pb-Sb-As-Se alloys as positive grids in lead acid batteries

International Nuclear Information System (INIS)

Tizpar, A.; Ghasemi, Z.

2006-01-01

The influence of silver addition in the range 0.01-0.09 wt.% on the anodic corrosion and gas evolution of Pb-Sb-As-Se alloy in 1.28 sp.gr. H 2 SO 4 solution at 25 deg. C was studied using linear sweep voltammetry, cyclic voltammetry, weight loss measurements and scanning electron microscopy. The results drawn from different techniques are comparable. The effect of different concentration of silver on the corrosion behavior of Pb-Sb-As-Se was investigated. The experimental results show that the silver added to Pb-Sb-As-Se alloy inhibits the growth of anodic corrosion layer. A decrease in the oxygen evolution overpotential and an increase in the hydrogen evolution overpotential with the addition of Ag were also observed during the experiments. Cyclic voltammetric measurements provided information on the effect of Ag on the oxidation of PbSO 4 to PbO 2

The system analysis of temperature and melting enthalpy of intermetallic compounds of antimony-lanthanoids system of Sb Ln, Sb2Ln composition

International Nuclear Information System (INIS)

Badalova, M.A.; Chamanova, M.; Dodkhoev, E.S.; Badalov, A.; Abdusalyamova, M.N.

2015-01-01

Present article is devoted to system analysis of temperature and melting enthalpy of intermetallic compounds of antimony-lanthanoids system of Sb Ln, Sb 2 Ln composition. The melting enthalpy was estimated. The temperature value was determined.

Disordered Zinc in Zn4Sb3 with Phonon-Glass and Electron-Crystal Thermoelectric Properties

Science.gov (United States)

Snyder, G. Jeffrey; Christensen, Mogens; Nishibori, Eiji; Caillat, Thierry; Brummerstedt Iversen, Bo

2004-01-01

By converting waste heat into electricity, thermoelectric generators could be an important part of the solution to today's energy challenges. The compound Zn4Sb3 is one of the most efficient thermoelectric materials known. Its high efficiency results from an extraordinarily low thermal conductivity in conjunction with the electronic structure of a heavily doped semiconductor. Previous structural studies have been unable to explain this unusual combination of properties. Here, we show through a comprehensive structural analysis using single-crystal X-ray and powder-synchrotron-radiation diffraction methods, that both the electronic and thermal properties of Zn4Sb3 can be understood in terms of unique structural features that have been previously overlooked. The identification of Sb3- ions and Sb-2(4-) dimers reveals that Zn4Sb3 is a valence semiconductor with the ideal stoichiometry Zn13Sb10. In addition, the structure contains significant disorder, with zinc atoms distributed over multiple positions. The discovery of glass-like interstitial sites uncovers a highly effective mechanism for reducing thermal conductivity. Thus Zn4Sb3 is in many ways an ideal 'phonon glass, electron crystal' thermoelectric material.

Synthesis, crystal structure, thermal analysis and dielectric properties of [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound

Energy Technology Data Exchange (ETDEWEB)

Trigui, W., E-mail: walatrigui@yahoo.fr; Oueslati, A.; Chaabane, I.; Hlel, F.

2015-07-15

A new organic–inorganic tri-tetrabutylammonium nonachlorobibismuthate(III) compound was prepared. It was found to crystallize in the monoclinic system (P2{sub 1}/n space group) with the following lattice parameters: a=11.32(2) Å, b=22.30(3) Å, c=28.53(2) Å and β=96.52(0)°. The [Bi{sub 2}Cl{sub 9}]{sup 3−} anions are surrounded by six [(C{sub 4}H{sub 9})N]{sup +} cations, forming an octahedral configuration. These octahedra are sharing corners in order to provide the tri-dimensional network cohesion. The differential scanning calorimetry reveals four order-disorder reversible phase transitions located at 214, 238, 434 and 477 K. The Raman and infrared spectra confirm the presence of both cationic [(C{sub 4}H{sub 9})N]{sup +} and anionic [Bi{sub 2}Cl{sub 9}]{sup 3−} parts. The dielectric parameters, real and imaginary dielectric permittivity (ε′ and ε″), and dielectric loss tangent (tg δ), were measured in the frequency range of 209 kHz–5 MHz at different temperatures. The variations of dielectric dispersion (ε') and dielectric absorption (ε″) with frequency show a distribution of relaxation times, which is probably related to the change in the dynamical state of the [(C{sub 4}H{sub 9}){sub 4}N]{sup +} cations and the [Bi{sub 2}Cl{sub 9}]{sup 3−} anions. - Graphical abstract: Projection of the atomic arrangement of the [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound along the b axis. - Highlights: • The structure of the (TBA){sub 3}Bi{sub 2}Cl{sub 9} compound was solved and reported. • The cristal belongs to the monoclinic system with P2{sub 1}/n space group. • DSC discloses four order–disorder reversible phases transitions. • The temperature-dependent permittivity ε' and ε″ has been investigated.

Effect of InSb/In0.9Al0.1Sb superlattice buffer layer on the structural and electronic properties of InSb films

Science.gov (United States)

Zhao, Xiaomeng; Zhang, Yang; Guan, Min; Cui, Lijie; Wang, Baoqiang; Zhu, Zhanping; Zeng, Yiping

2017-07-01

The effect of InSb/In0.9Al0.1Sb buffer layers on InSb thin films grown on GaAs (0 0 1) substrate by molecular beam epitaxy (MBE) is investigated. The crystal quality and the surface morphology of InSb are characterized by XRD and AFM. The carrier transport property is researched through variable temperature hall test. The sharp interface between InSb/In0.9Al0.1Sb is demonstrated important for the high quality InSb thin film. We try different superlattice buffer layers by changing ratios, 2-0.5, thickness, 300-450 nm, and periods, 20-50. According to the function of the dislocation density to the absolute temperature below 150 K with different periods of SL buffers, we can find that the number of periods of superlattice is a major factor to decrease the density of threading dislocations. With the 50 periods SL buffer layer, the electron mobility of InSb at the room temperature and liquid nitrogen cooling temperature is ∼63,000 and ∼4600 cm2/V s, respectively. We deduce that the interface in the SL structure works as a filter layer to prevent the dislocation propagating to the upper InSb thin films.

3+ and [Sb13Se16Br2] 5+ - Double and quadruple spiro cubanes from ionic liquids

KAUST Repository

Ahmed, Ejaz; Breternitz, Joachim; Groh, Matthias Friedrich; Isaeva, Anna A.; Ruck, Michael J.

2014-01-01

The reaction of antimony and selenium in the bromine-rich Lewis acidic ionic liquid [BMIm]Br·4.7AlBr3 (BMIm: 1-butyl-3- methylimidazolium) in the presence of a small amount of NbCl5 at 160 °C yielded dark-red crystals of [Sb7Se8Br 2][AlX4]3. For X

The crystal structure of ferdowsiite Ag8Sb4(As,Sb)4S16 and its relations to other ABX2 (A=Ag; B=As,Sb,Bi; X=S,Se) structures

DEFF Research Database (Denmark)

Makovicky, Emil; Topa, Dan

2014-01-01

arsenic. The crystal structure of ferdowsiite is a superstructure of a PbS like motif. The {100} planes of the PbS-like substructure are the (105̅), (301) and (010) planes in terms of the ferdowsiite lattice. The structure contains zig-zag chains of Sb1 connected via short Sb-S bonds and flanked by (Sb...

Calculations of hyperfine parameters in antimony compounds

International Nuclear Information System (INIS)

Svane, A.

2003-01-01

The electron contact density and electric-field gradient on the Sb nuclear position is calculated in a series of 22 Sb compounds, comprising metallic, covalent as well as ionic Sb(III) and Sb(V) systems. The full-potential linear-muffin-tin-orbitals method is used with the local-density-approximation for exchange and correlation effects. By comparison with experimental 121 Sb and 123 Sb nuclear quadrupole resonance data and 121 Sb Moessbauer data, the calibration constants relating measured quadrupole coupling constants and isomer shifts to the electric-field gradient and the electron contact density, respectively, are derived. This leads to an accurate determination of the quadrupole moment of the 121 Sb nuclear ground state as Q=-66.9 fm 2 . The difference between the mean-square radius of the 121 Sb nucleus in its excited isomeric and ground states is found to be Δ 2 >=-0.0521 fm 2

New sulfido antimonates of the heavy alkali metals. Synthesis, crystal structure and chemical bonding of (K/Rb/Cs){sub 3}SbS{sub 3} and Cs{sub 3}SbS{sub 4} . H{sub 2}O; Neue Sulfido-Antimonate der schweren Alkalimetalle. Synthese, Kristallstruktur und chemische Bindung von (K/Rb/Cs){sub 3}SbS{sub 3} und Cs{sub 3}SbS{sub 4} . H{sub 2}O

Energy Technology Data Exchange (ETDEWEB)

Schindler, Lisa V.; Schwarz, Michael; Roehr, Caroline [Freiburg Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie

2013-12-15

The new sulfido antimonates(III) (Rb/Cs){sub 3}SbS{sub 3} were prepared from the alkali metal sulfides Rb{sub 2}S/Cs{sub 2}S{sub 2} and elemental antimony and sulfur or Sb{sub 2}S{sub 3} at reaction temperatures of about 700 C. The known isotypic potassium compound was similarly synthesized from the elements. The structures of the light-yellow crystals were refined using single-crystal X-ray data. Both compounds are isotypic to the respective Na salt forming the Na{sub 3}AsS{sub 3} structure type (cubic, space group P2{sub 1}3, K/Rb/Cs: a = 947.21(7)/982.28(5)/1025.92(5) pm, Z = 4, R1 = 0.0159/0.0560/0.0582). The {psi}-tetrahedral SbS{sub 3}{sup 3-} anions with Sb-S bond lengths of 242 pm are arranged in a cubic face centered packing, in which the three crystallographically different A{sup +} cations occupy the tetrahedral and octahedral voids, overall exhibiting a distorted octahedral sulfur coordination. The chemical bonding and the characteristics of the stereochemically active lone electron pair have been investigated by means of FP-LAPW band structure calculations. Needle-shaped crystals of the monohydrate of the antimony(V) salt Cs{sub 3}SbS{sub 4} . H{sub 2}O were obtained from a suspension of Sb{sub 2}O{sub 3}, CsOH and elemental sulfur. Cs{sub 3}SbS{sub 4} . H{sub 2}O crystallizes in a new structure type (monoclinic, space group P2{sub 1}/c, a = 987.17(10), b = 994.83(7), c = 1600.46(14) pm, {beta} = 126.895(8) , Z = 4, R1 = 0.0234). As expected, the Sb-S distances (233.1-234.7 pm) in the nearly ideally tetrahedral anion SbS{sub 4}{sup 3-} are considerably shorter than in the antimonates(III) but match the bond lengths in the anhydrous sulfido antimonate(V) Cs{sub 3}SbS{sub 4}. Due to their similar fcc-like anion packing and the stereochemically active lone electron pair of Sb in the antimonates(III), the whole series of compounds A{sub 3}Sb{sup III,V}S{sub 3/4} shows a uniform structure relation, which is elucidated using crystallographic group

Extended networks, porous sheets, and chiral frameworks. Thorium materials containing mixed geometry anions: Structures and properties of Th(SeO3)(SeO4), Th(IO3)2(SeO4)(H2O)3.H2O, and Th(CrO4)(IO3)2

International Nuclear Information System (INIS)

Sullens, Tyler A.; Almond, Philip M.; Byrd, Jessica A.; Beitz, James V.; Bray, Travis H.; Albrecht-Schmitt, Thomas E.

2006-01-01

Three novel Th(IV) compounds containing heavy oxoanions, Th(SeO 3 )(SeO 4 ) (1), Th(IO 3 ) 2 (SeO 4 )(H 2 O) 3 .H 2 O (2), and Th(CrO 4 )(IO 3 ) 2 (3), have been synthesized under mild hydrothermal conditions. Each of these three distinct structures contain trigonal pyramidal and tetrahedral oxoanions. Compound 1 adopts a three-dimensional structure formed from ThO 9 tricapped trigonal prisms, trigonal pyramidal selenite, SeO 3 2- , anions containing Se(IV), and tetrahedral selenate, SeO 4 2- , anions containing Se(VI). The structure of 2 contains two-dimensional porous sheets and occluded water molecules. The Th centers are found as isolated ThO 9 tricapped trigonal prisms and are bound by four trigonal pyramidal iodate anions, two tetrahedral selenate anions, and three coordinating water molecules. In the structure of 3, the Th(IV) cations are found as ThO 9 tricapped trigonal prisms. Each Th center is bound by six IO 3 1- anions and three CrO 4 2- anions forming a chiral three-dimensional structure. Second-harmonic generation of 532nm light from 1064nm radiation by a polycrystalline sample of 3 was observed. Crystallographic data (193K, MoKα, λ=0.71073): 1; monoclinic, P2 1 /c; a=7.0351(5)A, b=9.5259(7)A, c=9.0266(7)A, β=103.128(1), Z=4, R(F)=2.47% for 91 parameters with 1462 reflections with I>2σ(I); 2, monoclinic, P2 1 /n, a=7.4889(9)A, b=8.002(1)A, c=20.165(3)A, β=100.142(2), Z=4, R(F)=4.71% for 158 parameters with 2934 reflections with I>2σ(I); 3, orthorhombic, P2 1 2 1 2 1 , a=7.3672(5)A, b=9.3617(6)A, c=11.9201(7)A, Z=4, R(F)=2.04% for 129 parameters with 2035 reflections with I>2σ(I)

A Novel Framework Antimony (III) Phosphate: Synthesis and Structure of NaSb 3O 2(PO 4) 2

Science.gov (United States)

Adair, Brian A.; de Delgado, Graciela Díaz; Miguel Delgado, J.; Cheetham, Anthony K.

2000-04-01

The antimony (III) phosphate, NaSb3O2(PO4)2, is a framework structure built from SbIII and PV centers; orthorhombic, space group Pca21 (No. 29), a=13.944(3), b=6.6822(13), c=20.886(4) Å, V=1946.1(7) Å3, Z=8. Stereochemically active lone pairs of electrons associated with SbIIIO5 and SbIIIO4 polyhedra point into eight-ring channels, approximately 5×7 Å2, which dominate the architecture of the title compound. Charge-compensating sodium cations occupy the remaining space in the channels.

High pressure driven superconducting critical temperature tuning in Sb{sub 2}Se{sub 3} topological insulator

Energy Technology Data Exchange (ETDEWEB)

Anversa, Jonas [Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS (Brazil); Escola de Engenharia Civil, Faculdade Meridional, 99070-220, Passo Fundo, RS (Brazil); Chakraborty, Sudip, E-mail: sudiphys@gmail.com [Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala (Sweden); Piquini, Paulo [Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS (Brazil); Ahuja, Rajeev [Condensed Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, S-75120 Uppsala (Sweden); Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), S-100 44 Stockholm (Sweden)

2016-05-23

In this letter, we are reporting the change of superconducting critical temperature in Sb{sub 2}Se{sub 3} topological insulator under the influence of an external hydrostatic pressure based on first principles electronic structure calculations coupled with Migdal–Eliashberg model. Experimentally, it was shown previously that Sb{sub 2}Se{sub 3} was undergoing through a transition to a superconducting phase when subjected to a compressive pressure. Our results show that the critical temperature increases up to 6.15 K under the pressure unto 40 GPa and, subsequently, drops down until 70 GPa. Throughout this pressure range, the system is preserving the initial Pnma symmetry without any structural transformation. Our results suggest that the possible relevant mechanism behind the superconductivity in Sb{sub 2}Se{sub 3} is primarily the electron–phonon coupling.

Compositional dependence of physical properties in Se-Sb-In glassy system

Energy Technology Data Exchange (ETDEWEB)

Sharma, Shaveta, E-mail: shaveta.sharma1987@yahoo.com; Sharma, Rita; Kumar, Praveen; Chander, Ravi; Thangaraj, R.; Mian, M. [Semiconductors Laboratory, Department of Physics, GND University, Amritsar (India)

2015-08-28

The growing interest in the investigation of the properties of chalcogenide glasses stems from their potential application as phase change recording media and photoconductive elements in solid state devices.In the present work, the different theoretical parameters viz. coordination number, constraints, number of lone pair electrons, bond energy, heat of atomization, mean bond energy and glass transition temperature for Se{sub 75-x}Sb{sub 25}In{sub x} (x= 0, 1, 3, 5, 7, 9, 11) chalcogenide system have been calculated and their composition variation has been discussed. It has been found that average heat of atomization increases with In content. The glass transition temperature and mean bond energy increases with In. An attempt has been made to explain the varying trend of various parameters with increasing In content.

Lanthanide(III) complexes with μ-SnSe{sub 4} and μ-Sn{sub 2}Se{sub 6} linkers. Solvothermal syntheses and properties of new Ln(III) selenidostannates decorated with linear polyamine

Energy Technology Data Exchange (ETDEWEB)

Liu, Shuzhen; Sun, Peipei; Shen, Yali; Han, Jingyu; Sun, Hui; Jia, Dingxian [Soochow Univ., Suzhou (China). College of Chemistry, Chemical Engineering and Materials Science

2017-06-01

New lanthanide-selenidostannate complexes [{La(peha)(Cl)}{La(peha)(NO_3)}(μ-1κ{sup 2}:2κ{sup 2}-SnSe{sub 4})] (1), [H{sub 2}trien][{La(trien)_2}{sub 2}(μ-1-κ:2κ-Sn{sub 2}Se{sub 6})][Sn{sub 2}Se{sub 6}].H{sub 2}O (2) and [{Ln(tepa)(μ-OH)}{sub 2}(μ-1κ:2κ-Sn{sub 2}Se{sub 6})]{sub n}.nH{sub 2}O (Ln=Sm(3), Eu(4)) were prepared by solvothermal methods in pentaethylenehexamine (peha), triethylenetetramine (trien) and tetraethylenepentamine (tepa), respectively. Acting as a tetradentate chelating and bridging ligand, μ-1κ{sup 2}:2κ{sup 2}-SnSe{sub 4}, the tetrahedral SnSe{sub 4} unit joins {La(peha)(Cl)}{sup 2+} and {La(peha)(NO_3)}{sup 2+} complex fragments to generate the neutral coordination compound 1. The tetradentate μ-1κ{sup 2}:2κ{sup 2} bridge in 1 represents a new coordination mode for the SnSe{sub 4} tetrahedron. In 2, dinuclear [Sn{sub 2}Se{sub 6}]{sup 4-} anions are formed of SnSe{sub 4} tetrahedra via edge-sharing. One [Sn{sub 2}Se{sub 6}]{sup 4-} anion acts as a bidentate bridging ligand in a μ-1κ:2κ coordination mode to join two {La(trien)_2}{sup 3+} units, and the other [Sn{sub 2}Se{sub 6}]{sup 4-} anion exists as a free charge compensating ion. In 3 and 4, the [Sn{sub 2}Se{sub 6}]{sup 4-} anion connects binuclear [{Ln(tepa)(μ-OH)}{sub 2}]{sup 2+}(Ln=Sm, Eu) units with a bidentate μ-1κ:2κ mode, giving neutral coordination polymers [{Ln(tepa)(μ-OH)}{sub 2}(μ-1κ:2κ-Sn{sub 2}Se{sub 6})]{sub n}. The La(2){sup 3+} ion in 1 is in a 10-fold coordination environment of LaN{sub 6}O{sub 2}Se{sub 2}, whereas the La(1){sup 3+} ions in 1 and 2 are in 9-fold coordinated environments forming polyhedra LaN{sub 6}ClSe{sub 2} and LaN{sub 8}Se, respectively. The Sm{sup 3+} and Eu{sup 3+} ions in 3 and 4 are both in an 8-fold coordination environment of LnN{sub 5}O{sub 2}Se. Compounds 1-4 exhibit optical band gaps between 2.21 and 2.42 eV. Their thermal stabilities were investigated by thermogravimetric analyses.

Atomic structure determination of InSb(100)c(4x4) and c(8x2)phases by X-ray photoelectron diffraction

International Nuclear Information System (INIS)

Carvalho, V.E. de; Soares, E.A.; Magalhaes, M.R.P.; Paniago, R.; Siervo, A. de; Landers, R.

2004-01-01

Full text: The (100) surfaces of III-V compound semiconductors exhibit a variety of surface reconstructions that have attracted a lot of attention because of their importance in both homo epitaxial and heteroepitaxial growth. In the special case of the narrow bandgap InSb compound semiconductor its potential application in high-speed electronic and optoelectronic devices has encourage many studies of its (100) surface atomic structure. Among the reconstructions presented by the InSb(100) surface two of them have received more attention, that is, the observed well-ordered In-rich c(8x2) and Sb terminated c(4x4) surfaces. The c(8x2) structure can be obtained by exposing the surface to low energy ion bombardment and annealing, whereas the c(4x4) structure involves the chemisorption of Sb onto an already Sb-terminated surface. These two structures have been studied mainly by scanning tunneling microscopy (STM) and surface X-ray diffraction (SXRD) techniques and all the proposed models are based on the occurrence of group III (and/or V) blocks of dimmers occupying sites on the top or at subsurface layer. However, there are still difficulties in determining either the exact number of atoms in each dimmer or the number of dimmers in each block. With the goal of getting a better structure determination of the InSb(100) surface phases a photoelectron diffraction experiment (XPD) was carried out at LNLS where synchrotron and Al-K α radiations have been used. In the present work, the experimental and preliminary results of structure determination for both In Sn(100)c(8x2) and InSb(100)c(4x4) phases will be presented and discussed. (author)

Detection of current-induced spin polarization in BiSbTeSe{sub 2} toplogical insulator

Energy Technology Data Exchange (ETDEWEB)

Yang, Fan; Ghatak, Subhamoy; Taskin, Alexey; Ando, Yoichi [Institute of Physics II, University of Cologne (Germany); Ando, Yuichiro [Department of Electronic Science and Engineering, Kyoto University (Japan)

2016-07-01

Topological insulators (TIs) are a class of quantum matter which possess spin-momentum-locked Dirac Fermions on the surfaces. Due to the spin-momentum locking, spin polarization will be induced when a charge current flows through the surface of a TI. Such spin polarization can be detected by using a ferromagnetic tunneling contact as a detector. In this talk, we present our results measured in devices fabricated from BiSbTeSe{sub 2} flakes. Spin signals were observed in both n-type and p-type BiSbTeSe{sub 2} samples.

Ba{sub 4}In{sub 8}Sb{sub 16}: Thermoelectric properties of a new layered Zintl phase with infinite zigzag Sb chains and pentagonal tubes

Energy Technology Data Exchange (ETDEWEB)

Kim, S J; Hu, S; Uher, C; Kanatzidis, M G

1999-11-01

A new Zintl phase Ba{sub 4}In{sub 8}Sb{sub 16} was obtained from a direct element combination reaction of the elements in a sealed graphite tube at 700 C, and its structure was determined by single-crystal X-ray diffraction methods. It crystallizes in the orthorhombic space group Pnma (No. 62) with a = 10.166(3) {angstrom}, b = 4.5239(14) {angstrom}, c = 19.495(6) {angstrom}, and Z = 1. Ba{sub 4}In{sub 8}Sb{sub 16} has a two-dimensional structure with thick corrugated (In{sub 8}Sb{sub 16}){sup 8{minus}} layers separated by Ba{sup 2+} ions. In the layer, InSb{sub 4} tetrahedra are connected by sharing three corners and by bridging the fourth corner in such a manner that infinite pentagonal tubes are formed. The compound is a narrow band gap ({approximately} 0.10 eV) semiconductor and satisfies the classical Zintl rule. Band structure calculations confirm that the material is a semiconductor and indicate that it has optimized In-Sb bonding interactions. Polycrystalline ingots of Ba{sub 4}In{sub 8}Sb{sub 16} show room-temperature electrical conductivity of 135 S/cm and a Seebeck coefficient of 70 {micro}V/K. The thermal conductivity of Ba{sub 4}In{sub 8}Sb{sub 16} is about 1.7 W/m{sm{underscore}bullet}K in the temperature range 150--300 K.

Chalcogenidosilicates: Ba/sub 2/SiTe/sub 4/ and Ba/sub 2/SiSe/sub 4/

Energy Technology Data Exchange (ETDEWEB)

Brinkmann, C; Eisenmann, B; Schaefer, H [Technische Hochschule Darmstadt (Germany, F.R.). Fachbereich Anorganische Chemie und Kernchemie

1985-05-01

The new compounds Ba/sub 2/SiSe/sub 4/ and Ba/sub 2/SiTe/sub 4/ crystallize in the monoclinic system, space group: P2/sub 1//m (No. 11) with the lattice constants Ba/sub 2/SiSe/sub 4/: a = 918.4(5) pm, b = 703.3(3) pm, c = 687.2(3) pm, ..beta.. = 109.2(1)/sup 0/, Ba/sub 2/SiTe/sub 4/: a = 965.0(5) pm, b = 762.6(3) pm, c = 746.6(3) pm, ..beta.. = 108.9(1)/sup 0/. Both compounds are isotypic to the Sr/sub 2/GeS/sub 4/ structure. Ba/sub 2/SiTe/sub 4/ is the first o-telluridosilicate with discrete SiTe/sub 4//sup 4 -/ anions.

Atmospheric emissions of F, As, Se, Hg, and Sb from coal-fired power and heat generation in China.

Science.gov (United States)

Chen, Jian; Liu, Guijian; Kang, Yu; Wu, Bin; Sun, Ruoyu; Zhou, Chuncai; Wu, Dun

2013-02-01

Coal is one of the major energy resources in China, with nearly half of produced Chinese coal used for power and heat generation. The large use of coal for power and heat generation in China may result in significant atmospheric emissions of toxic volatile trace elements (i.e. F, As, Se, Hg, and Sb). For the purpose of estimating the atmospheric emissions from coal-fired power and heat generation in China, a simple method based on coal consumption, concentration and emission factor of trace element was adopted to calculate the gaseous emissions of elements F, As, Se, Hg, and Sb. Results indicate that about 162161, 236, 637, 172, and 33 t F, As, Se, Hg, and Sb, respectively, were introduced into atmosphere from coal combustion by power and heat generation in China in 2009. The atmospheric emissions of F, As, Se, Hg, and Sb by power and heat generation increased from 2005 to 2009 with increasing coal consumptions. Crown Copyright © 2012. Published by Elsevier Ltd. All rights reserved.

Proton conducting system (ImH2)2SeO4·2H2O investigated with vibrational spectroscopy

Science.gov (United States)

Zięba, Sylwia; Mizera, Adam; Pogorzelec-Glaser, Katarzyna; Łapiński, Andrzej

2017-06-01

Imidazolium selenate dihydrate (ImH2)2SeO4·2H2O crystals have been investigated using Raman and IR spectroscopy. Experimental data were supported by the quantum-chemical calculations (DFT), Hirshfield surfaces and fingerprint plots analysis, and Bader theory calculations. The imidazolium selenate dihydrate crystal exhibits high proton conductivity of the order of 10- 1 S/m at T = 333 K. The spectra of this compound are dominated by bands related to the lattice modes, the internal vibrations of the protonated imidazole cation, selenate anion, water molecules, and hydrogen bonds network. For the imidazolium selenate dihydrate crystal, the formal classification of the fundamental modes has been carried out.

Ternary CaCu4P2-type pnictides AAg4Pn2 (A=Sr, Eu; Pn=As, Sb)

Science.gov (United States)

Stoyko, Stanislav S.; Khatun, Mansura; Scott Mullen, C.; Mar, Arthur

2012-08-01

Four ternary pnictides AAg4Pn2 (A=Sr, Eu; Pn=As, Sb) were prepared by reactions of the elements at 850 °C and their crystal structures were determined from single-crystal X-ray diffraction studies. These silver-containing pnictides AAg4Pn2 adopt the trigonal CaCu4P2-type structure (Pearson symbol hR21, space group R3¯m, Z=3; a=4.5555(6) Å, c=24.041(3) Å for SrAg4As2; a=4.5352(2) Å, c=23.7221(11) Å for EuAg4As2; a=4.7404(4) Å, c=25.029(2) Å for SrAg4Sb2; a=4.7239(3) Å, c=24.689(2) Å for EuAg4Sb2), which can be derived from the trigonal CaAl2Si2-type structure of the isoelectronic zinc-containing pnictides AZn2Pn2 by insertion of additional Ag atoms into trigonal planar sites within [M2Pn2]2- slabs built up of edge-sharing tetrahedra. Band structure calculations on SrAg4As2 and SrAg4Sb2 revealed that these charge-balanced Zintl phases actually exhibit no gap at the Fermi level and are predicted to be semimetals.

Synthesis and characterization of Fe-Ti-Sb intermetallic compounds: Discovery of a new Slater-Pauling phase

Science.gov (United States)

Naghibolashrafi, N.; Keshavarz, S.; Hegde, Vinay I.; Gupta, A.; Butler, W. H.; Romero, J.; Munira, K.; LeClair, P.; Mazumdar, D.; Ma, J.; Ghosh, A. W.; Wolverton, C.

2016-03-01

Compounds of Fe, Ti, and Sb were prepared using arc melting and vacuum annealing. Fe2TiSb , expected to be a full Heusler compound crystallizing in the L 21 structure, was shown by XRD and SEM analyses to be composed of weakly magnetic grains of nominal composition Fe1.5TiSb with iron-rich precipitates in the grain boundaries. FeTiSb, a composition consistent with the formation of a half-Heusler compound, also decomposed into Fe1.5TiSb grains with Ti-Sb rich precipitates and was weakly magnetic. The dominant Fe1.5TiSb phase appears to crystallize in a defective L 21 -like structure with iron vacancies. Based on this finding, a first-principles DFT-based binary cluster expansion of Fe and vacancies on the Fe sublattice of the L 21 structure was performed. Using the cluster expansion, we computationally scanned >103 configurations and predict a novel, stable, nonmagnetic semiconductor phase to be the zero-temperature ground state. This new structure is an ordered arrangement of Fe and vacancies, belonging to the space group R 3 m , with composition Fe1.5TiSb , i.e., between the full- and half-Heusler compositions. This phase can be visualized as alternate layers of L 21 phase Fe2TiSb and C 1b phase FeTiSb, with layering along the [111] direction of the original cubic phases. Our experimental results on annealed samples support this predicted ground-state composition, but further work is required to confirm that the R 3 m structure is the ground state.

Pr4N2S3 and Pr4N2Se3: two non-isostructural praseodymium(iii) nitride chalcogenides

International Nuclear Information System (INIS)

Lissner, Falk; Schleid, Thomas

2005-01-01

The non-isostructural nitride chalcogenides of praseodymium, Pr 4 N 2 S 3 and Pr 4 N 2 Se 3 , are formed by the reaction of the praseodymium metal with sodium azide (NaN 3 ), praseodymium trihalide (PrX 3 ; X = Cl, Br, I) and the respective chalcogen (sulfur or selenium) at 900 C in evacuated silica ampoules after seven days. Both crystallize monoclinically in space group C2/c (Pr 4 N 2 S 3 : a = 1788.57(9), b = 986.04(5), c = 1266.49(6) pm, β = 134.546(7) , Z = 8; Pr 4 N 2 Se 3 : a = 1311.76(7), b = 1017.03(5), c = 650.42(3) pm, β = 90.114(6) , Z = 4). The crystal structures of both compounds show a layered construction, dominated by N 3- -centred (Pr 3+ ) 4 tetrahedra which share a common edge first. Continuing linkage of the so resulting bitetrahedral [N 2 Pr 6 ] 12+ units via the non-connected vertices to layers according to [stack ∞ 2 ]{[N(Pr) 2/2 e (Pr') 2/2 v ] 3+ } forms different kinds of tetrahedral nets which can be described as layers consisting of ''four- and eight-rings'' for Pr 4 N 2 S 3 and as layers of ''six-rings'' for Pr 4 N 2 Se 3 . Whereas the crystal structure of Pr 4 N 2 S 3 exhibits four different Pr 3+ cations with coordination numbers of six (2 x) and seven (2 x) against N 3- and S 2- , the number of cations in the nitride selenide (Pr 4 N 2 Se 3 ) is reduced to half (Pr1 and Pr2) also having six- and sevenfold anionic coordination spheres. Further motifs for the connection of [NM 4 ] 9+ tetrahedra in crystal structures of nitride chalcogenides and halides of the rare-earth elements with ratios of N: M = 1: 2 are presented and discussed. (Abstract Copyright [2005], Wiley Periodicals, Inc.) [de

Structural, hyperfine and Raman properties of RE2FeSbO7 compounds

International Nuclear Information System (INIS)

Berndt, G.; Silva, K.L.; Ivashita, F.F.; Paesano, A.; Blanco, M.C.; Miner, E.V.P.; Carbonio, R.E.; Dantas, S.M.; Ayala, A.P.; Isnard, O.

2015-01-01

Highlights: • We prepared monophasic RE 2 FeSbO 7 pyrochlores. • RE 2 FeSbO 7 compounds were characterized regarding crystallographic, vibrational and hyperfine properties. • We find out that a site disorder takes place for the RE’s of larger ionic radii. • Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. - Abstract: Pyrochlores of the RE 2 FeSbO 7 type were synthesized by ball-milling followed by annealing in free atmosphere at high temperatures. The samples prepared were characterized by X-ray diffraction, Raman spectroscopy and 57 Fe Mössbauer spectroscopy, at room temperature. The results showed that RE 2 FeSbO 7 compounds have a cubic structure, i.e., Fd-3m (#227) space group, and that a site disorder takes place for the RE’s of larger ionic radii. Lattice parameters, Raman bands and quadrupole splittings were shown to depend correlatedly on the RE ionic radius. This behavior is discussed in terms of the pyrochlore crystallographic structure

Hydrothermal synthesis and structural characterization of an organic–inorganic hybrid sandwich-type tungstoantimonate [Cu(en)2(H2O)]4[Cu(en)2(H2O)2][Cu2Na4(α-SbW9O33)2]·6H2O

International Nuclear Information System (INIS)

Liu, Yingjie; Cao, Jing; Wang, Yujie; Li, Yanzhou; Zhao, Junwei; Chen, Lijuan; Ma, Pengtao; Niu, Jingyang

2014-01-01

An organic–inorganic hybrid sandwich-type tungstoantimonate [Cu(en) 2 (H 2 O)] 4 [Cu(en) 2 (H 2 O) 2 ][Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ]·6H 2 O (1) has been synthesized by reaction of Sb 2 O 3 , Na 2 WO 4 ·2H 2 O, CuCl 2 ·2H 2 O with en (en=ethanediamine) under hydrothermal conditions and structurally characterized by elemental analysis, inductively coupled plasma atomic emission spectrometry, IR spectrum and single-crystal X-ray diffraction. 1 displays a centric dimeric structure formed by two equivalent trivacant Keggin [α-SbW 9 O 33 ] 9− subunits sandwiching a hexagonal (Cu 2 Na 4 ) cluster. Moreover, those related hexagonal hexa-metal cluster sandwiched tungstoantimonates have been also summarized and compared. The variable-temperature magnetic measurements of 1 exhibit the weak ferromagnetic exchange interactions within the hexagonal (Cu 2 Na 4 ) cluster mediated by the oxygen bridges. - Graphical abstract: An organic–inorganic hybrid (Cu 2 Na 4 ) sandwiched tungstoantimonate [Cu(en) 2 (H 2 O)] 4 [Cu (en) 2 (H 2 O) 2 ][Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ]·6H 2 O was synthesized and magnetic properties was investigated. Display Omitted - Highlights: • Organic–inorganic hybrid sandwich-type tungstoantimonate. • (Cu 2 Na 4 sandwiched) tungstoantimonate [Cu 2 Na 4 (α-SbW 9 O 33 ) 2 ] 10− . • Ferromagnetic tungstoantimonate

Nd2(SeO3)2(SeO4) . 2H2O - a mixed-valence compound containing selenium in the oxidation states +IV and +VI

International Nuclear Information System (INIS)

Berdonosov, P.S.; Dityat'yev, O.A.; Dolgikh, V.A.; Schmidt, P.; Ruck, Michael; Lightfoot, P.

2004-01-01

Pale pink crystals of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O were synthesized under hydrothermal conditions from H 2 SeO 3 and Nd 2 O 3 at about 200 C. X-ray diffraction on powder and single-crystals revealed that the compound crystallizes with the monoclinic space group C 2/c (a = 12.276(1) A, b = 7.0783(5) A, c = 13.329(1) A, β = 104.276(7) ). The crystal structure of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O is an ordered variant of the corresponding erbium compound. Eight oxygen atoms coordinate the Nd III atom in the shape of a bi-capped trigonal prism. The oxygen atoms are part of pyramidal (Se IV O 3 ) 2- groups, (Se VI O 4 ) 2- tetrahedra and water molecules. The [NdO 8 ] polyhedra share edges to form chains oriented along [010]. The selenate ions link these chains into layers parallel to (001). The layers are interconnected by the selenite ions into a three-dimensional framework. The dehydration of Nd 2 (SeO 3 ) 2 (SeO 4 ) . 2H 2 O starts at 260 C. The thermal decomposition into Nd 2 SeO 5 , SeO 2 and O 2 at 680 C is followed by further loss of SeO 2 leaving cubic Nd 2 O 3 . (Abstract Copyright [2004], Wiley Periodicals, Inc.) [de

DWPF SB6 Initial CPC Flowsheet Testing SB6-1 TO SB6-4L Tests Of SB6-A And SB6-B Simulants

International Nuclear Information System (INIS)

Lambert, D.; Pickenheim, B.; Best, D.

2009-01-01

The Defense Waste Processing Facility (DWPF) will transition from Sludge Batch 5 (SB5) processing to Sludge Batch 6 (SB6) processing in late fiscal year 2010. Tests were conducted using non-radioactive simulants of the expected SB6 composition to determine the impact of varying the acid stoichiometry during the Sludge Receipt and Adjustment Tank (SRAT) and Slurry Mix Evaporator (SME) processes. The work was conducted to meet the Technical Task Request (TTR) HLW/DWPF/TTR-2008-0043, Rev.0 and followed the guidelines of a Task Technical and Quality Assurance Plan (TT and QAP). The flowsheet studies are performed to evaluate the potential chemical processing issues, hydrogen generation rates, and process slurry rheological properties as a function of acid stoichiometry. These studies were conducted with the estimated SB6 composition at the time of the study. This composition assumed a blend of 101,085 kg of Tank 4 insoluble solids and 179,000 kg of Tank 12 insoluble solids. The current plans are to subject Tank 12 sludge to aluminum dissolution. Liquid Waste Operations assumed that 75% of the aluminum would be dissolved during this process. After dissolution and blending of Tank 4 sludge slurry, plans included washing the contents of Tank 51 to ∼1M Na. After the completion of washing, the plan assumes that 40 inches on Tank 40 slurry would remain for blending with the qualified SB6 material. There are several parameters that are noteworthy concerning SB6 sludge: (1) This is the second batch DWPF will be processing that contains sludge that has had a significant fraction of aluminum removed through aluminum dissolution; (2) The sludge is high in mercury, but the projected concentration is lower than SB5; (3) The sludge is high in noble metals, but the projected concentrations are lower than SB5; and(4) The sludge is high in U and Pu - components that are not added in sludge simulants. Six DWPF process simulations were completed in 4-L laboratory-scale equipment using

Experimental and theoretical distribution of electron density and thermopolimerization in crystals of Ph3Sb(O2CCH=CH2)2 complex

Science.gov (United States)

Fukin, Georgy K.; Samsonov, Maxim A.; Arapova, Alla V.; Mazur, Anton S.; Artamonova, Tatiana O.; Khodorkovskiy, Mikhail A.; Vasilyev, Aleksander V.

2017-10-01

In this paper we present the results of a high-resolution single crystal X-ray diffraction experiment of a triphenylantimony diacrylate (Ph3Sb(O2CCH=CH2)2 (1)) and a subsequent charge density study based on a topological analysis according to quantum theory of atoms in molecules (QTAIM) together with density functional theory (DFT) calculation of isolated molecule. The QTAIM was used to investigate nature of the chemical bonds and molecular graph of Ph3Sb(O2CCH=CH2)2 complex. The molecular graph shows that only in one acrylate group there is an evidence of bonding between antimony and carbonyl oxygen atom in terms of the presence of a bond path. Thus the molecular graph for this class of compounds does not provide a definitive picture of the chemical bonding and should be complemented with other descriptors, such as and a source function (SF), noncovalent interaction (NCI) index and delocalization index (DI). Moreover the realization of π…π interactions between double bonds of acrylate groups in adjacent molecules allowed us to carry out a thermopolimerization reaction in crystals of Ph3Sb(O2CCH=CH2)2 complex and to determine a probable structure of polymer by solid state CP/MAS 13C NMR.

Determination of As, Se and Sb in different trades and blends of tobacco by neutron activation analysis

International Nuclear Information System (INIS)

Francisconi, Lucilaine S.; Damatto, Sandra R.; Silva, Paulo S.C. da

2011-01-01

The concentrations of As, Se and Sb were determined in two different cigarette trades (M and F). For each trade, four blends were selected for analysis: red, blue, silver and gold for M and red, blue, silver and fresh for F. The As, Se and Sb concentrations were determined by neutron activation analysis. For the analysis the samples were dried to eliminate moisture and the results were given in dry weight. Samples were irradiated together reference standards materials in the IEA-R1 IPEN reactor and counted in Ge-hiperpure detector. It was observed that As and Sb showed higher concentrations in M than in F and no significant differences were observed between the blends. (author)

Determination of As, Se and Sb in different trades and blends of tobacco by neutron activation analysis

Energy Technology Data Exchange (ETDEWEB)

Francisconi, Lucilaine S.; Damatto, Sandra R.; Silva, Paulo S.C. da, E-mail: pscsilva@ipen.b [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil)

2011-07-01

The concentrations of As, Se and Sb were determined in two different cigarette trades (M and F). For each trade, four blends were selected for analysis: red, blue, silver and gold for M and red, blue, silver and fresh for F. The As, Se and Sb concentrations were determined by neutron activation analysis. For the analysis the samples were dried to eliminate moisture and the results were given in dry weight. Samples were irradiated together reference standards materials in the IEA-R1 IPEN reactor and counted in Ge-hiperpure detector. It was observed that As and Sb showed higher concentrations in M than in F and no significant differences were observed between the blends. (author)

Study of 5f electron based filled skutterudite compound EuFe{sub 4}Sb{sub 12}, a thermoelectric (TE) material: FP-LAPW method

Energy Technology Data Exchange (ETDEWEB)

Shankar, A., E-mail: amitshan2009@gmail.com [Department of Physics, Mizoram University, Aizawl 796004 (India); Rai, D.P., E-mail: dibyaprakashrai@gmail.com [Beijing Computational Science Research Center, 3 Heqing Road, Beijing 100084 (China); Khenata, R. [Laboratoire de Physique Quantique et de Modlisation Mathmatique (LPQ3M), Dpartement de Technologie, Universit de Mascara, 29000 Mascara (Algeria); Maibam, J. [Department of Physics, Assam University, Silchar 788011 (India); Sandeep, E-mail: sndp.chettri@gmail.com [Department of Physics, Mizoram University, Aizawl 796004 (India); Thapa, R.K., E-mail: r.k.thapa@gmail.com [Department of Physics, Mizoram University, Aizawl 796004 (India)

2015-01-15

Highlights: • The compound EuFe{sub 4}Sb{sub 12} shows a semi-metallic behavior with pseudo gap. • The inherent dense band near E{sub F} facilitate the charge carriers. • The magnetic moment within LSDA and mBJ are underestimated. • The inclusion of onsite Coulomb repulsion (U) in LSDA has improved the result. • The results obtained from LSDA + U are consistent with the experimental data. - Abstract: We have studied the elastic, electronic and magnetic properties along with the thermoelectric properties of an undoped filled skutterudite EuFe{sub 4}Sb{sub 12} using full-potential linearized augmented plane wave (FP-LAPW) method. The LSDA, LSDA + U and a new exchange-correlation functional called modified Becke Johnson (mBJ) potential based on density functional theory (DFT) were used for studying material properties. The Eu-f and Fe-d are strongly correlated elements thus the inclusion of Coulomb repulsion (U) expected to give an exact ground state properties. The exchange-splitting of Eu-4f states were analyzed to explain the ferromagnetic behavior of EuFe{sub 4}Sb{sub 12} (half-metallic behavior). The numerical values of isotropic elastic parameters and related properties are estimated in the framework of the Voigt–Reuss–Hill approximation. The calculation of thermal transport properties at various temperature shows the high value of Seebeck coefficient and figure of merit (ZT) = 0.25 at room temperature in consistent to the experimental results.

Structure, microstructure and microhardness of rapidly solidified Smy(FexNi1-x)4Sb12 (x = 0.45, 0.50, 0.70, 1) thermoelectric compounds

Science.gov (United States)

Artini, C.; Castellero, A.; Baricco, M.; Buscaglia, M. T.; Carlini, R.

2018-05-01

Skutterudites are interesting compounds for thermoelectric applications. The main drawback in the synthesis of skutterudites by solidification of the melt is the occurrence of two peritectic reactions requiring long annealing times to form a single phase. Aim of this work is to investigate an alternative route for synthesis, based on rapid solidification by planar flow casting. The effect of cooling rate on phases formation and composition, as well as on structure, microstructure and mechanical properties of the filled Smy(FexNi1-x)4Sb12 (x = 0.45, 0.50, 0.70, 1) skutterudites was studied. Conversely to slowly cooled ingots, rapidly quenched ribbons show skutterudite as the main phase, suggesting that deep undercooling of the liquid prevents the nucleation of high temperature phases, such as (Fe,Ni)Sb and (Fe,Ni)Sb2. In as-quenched samples, a slightly out of equilibrium Sm content is revealed, which does not alter the position of the p/n boundary; nevertheless, it exerts an influence on crystallographic properties, such as the cell parameter and the shape of the Sb4 rings in the structure. As-quenched ribbons show a fine microstructure of the skutterudite phase (grain size of 2-20 μm), which only moderately coarsens after annealing at 873 K for 4 days. Vickers microhardness values (350-400 HV) of the skutterudite phase in as-quenched ribbons are affected by the presence of softer phases (i.e. Sb), which are homogeneously and finely dispersed within the sample. The skutterudite hardens after annealing as a consequence of a moderate grain growth, which limits the matrix effect due to the presence of additional phases.

Structural stability of ternary C22–Zr{sub 6}X{sub 2}Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and C22–Zr{sub 6}Sn{sub 2}T′ (T′=Fe, Co, Ni, Cu) compounds

Energy Technology Data Exchange (ETDEWEB)

Colinet, Catherine, E-mail: ccolinet@simap.grenoble-inp.fr [Science et Ingénierie des Matériaux et Procédés, Grenoble INP, UJF, CNRS, 38402 Saint Martin d’Hères, Cedex (France); Crivello, Jean-Claude [ICMPE-CMTR, CNRS UMR-7182, 2-8 rue Henri Dunant, 94320 Thiais (France); Tedenac, Jean-Claude [Institut de Chimie Moléculaire et des Matériaux I.C.G., UMR-CNRS 5253, Université Montpellier II, Place E. Bataillon, 34095 Montpellier Cedex 5 (France)

2013-09-15

The crystal and electronic structures, and the thermodynamic properties of Zr{sub 6}X{sub 2}Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr{sub 6}Sn{sub 2}T′ (T′=Fe, Co, Ni, Cu) ternary compounds in the Fe{sub 2}P-type structure have been investigated by means of first principle calculations. The calculated structural parameters are in good agreement with the experimental data. The total electronic densities of states as well as the Bader charges of the atoms have been computed. Both electronic and size effects allow to explain the stability of the ternary Zr{sub 6}X{sub 2}Co (X=Al, Ga, Sn, As, Sb, Bi, Te) and Zr{sub 6}Sn{sub 2}T′ (T′=Fe, Co, Ni, Cu) compounds. - Graphical abstract: Valence charge electronic localization function (ELF) calculated for Zr{sub 6}Sb{sub 2}Co compound. Display Omitted - Highlights: • Structural stability of Zr{sub 6}X{sub 2}T′ compounds (X: p element, T′: late transition metal) in the Fe{sub 2}P-type structure. • First principles calculation of lattice parameters and enthalpies of formation. • Electronic densities of state in the series Zr{sub 6}Sn{sub 2}T′ (T′=Fe, Co, Ni, Cu). • Electronic densities of state in the series Zr{sub 6}X{sub 2}Co (X=Al, Ga, Sn, As, Sb, Bi, Te)

High-pressure syntheses of lanthanide polysulfides and polyselenides LnX_1_._9 (Ln = Gd-Tm, X = S, Se)

International Nuclear Information System (INIS)

Mueller, Carola J.; Schwarz, Ulrich; Doert, Thomas

2012-01-01

The polysulfides LnS_1_._9 and polyselenides LnSe_1_._9 of the lanthanide metals from gadolinium to thulium were prepared by high-pressure high-temperature synthesis. The compounds adopt the tetragonal CeSe_1_._9 structure type in space group P4_2/n (No. 86) with lattice parameters of 8.531 Aa ≤ a ≤ 8.654 Aa and 15.563 Aa ≤ c ≤ 15.763 Aa for the sulfides and 8.869 Aa ≤ a ≤ 9.076 Aa and 16.367 Aa ≤ c ≤ 16.611 Aa for the selenides. The atomic pattern consists of puckered double slabs [LnX]"+ and planar chalcogenide layers with ten possible chalcogen positions, of which eight are occupied by chalcogen atoms forming dinuclear X_2"2"- dianions, one by a single X"2"- ion and one remaining vacant. This resembles a √5 x √5 x 2 superstructure of the ZrSSi aristotype. Structural relationships to the aristotype and the related lanthanide polychalcogenides LnX_2_-_δ (Ln = La-Tm, X = S-Te, δ = 0 - 0.3) are discussed. The samples synthesized under high-pressure conditions (p > 1 GPa) decompose slowly under release of sulfur or selenium at ambient conditions. The crystal structure of a partially degraded thulium-polysulfide sample can be described as an incommensurate variant of the original TmS_1_._9 motif. Additionally, the isostructural ternary compound Gd(S_1_-_xSe_x)_1_._9 was synthesized and characterized by powder X-ray diffraction. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

Science.gov (United States)

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H.; Kühne, Thomas D.; Bernasconi, Marco

2016-05-01

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge2Sb2Te5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

International Nuclear Information System (INIS)

Gabardi, Silvia; Caravati, Sebastiano; Bernasconi, Marco; Los, Jan H.; Kühne, Thomas D.

2016-01-01

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In 3 SbTe 2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge 2 Sb 2 Te 5 phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

Structural analysis of quaternary Se{sub 85−x}Sb{sub 10}In{sub 5}Ag{sub x} bulk glassy alloys

Energy Technology Data Exchange (ETDEWEB)

Sharma, Rita, E-mail: reetasharma2012@gmail.com; Sharma, Shaveta; Kumar, Praveen; Chander, Ravi; Thangaraj, R.; Mian, M. [Semiconductors Laboratory, Department of Physics, GND University, Amritsar (India)

2015-08-28

The physical properties of chalcogenide semiconductor have attracted much attention recently due to their applications in optical recording media and inorganic resist due to photo induced structural transformations observed in these materials. The bulk samples of Se{sub 85-x}Sb{sub 10}In{sub 5}Ag{sub x} system are prepared by melt-quenching technique. X-ray diffraction technique and RAMAN spectroscopy have been used to study the role of Ag additive on the amorphous/crystalline nature and molecular structure of Se{sub 85}Sb{sub 10}In{sub 5} glassy alloys. The phases Sb{sub 2}Se{sub 3}, In-Sb and In{sub 2}Se{sub 3} has been observed by X-ray diffraction. The formation of AgInSe{sub 2} phase along with the enhancement in intensity has been observed with the Ag addition.Three bands observed by raman spectroscopy for Se85Sb10In5 are at 70 cm-1, 212cm-1 and 252cm-1. The formation of small bands up to wavenumber 188cm{sup -1} and shifting in second band along with the increase in intensity up to sample x=5 has been observed with the Ag addition. The enhancement in intensity in third band with Ag content has been observed.

Thermal conductivity of Zn{sub 4{minus}x}Cd{sub x}Sb{sub 3} solid solutions

Energy Technology Data Exchange (ETDEWEB)

Caillat, T; Borshchevsky, A; Fleurial, J P

1997-07-01

{beta}-Zn{sub 4}Sb{sub 3} was recently identified at the Jet Propulsion Laboratory as a new high performance p-type thermoelectric material with a maximum dimensionless thermoelectric figure of merit ZT of 1.4 at a temperature of 673K. A usual approach, used for many state-of-the-art thermoelectric materials, to further improve ZT values is to alloy {beta}-Zn{sub 4}Sb{sub 3} with isostructural compounds because of the expected decrease in lattice thermal conductivity. The authors have grown Zn{sub 4{minus}x}Cd{sub x}Sb{sub 3} crystals with 0.2 {le} x < 1.2 and measured their thermal conductivity from 10 to 500K. The thermal conductivity values of Zn{sub 4{minus}x}Cd{sub x}Sb{sub 3} alloys are significantly lower than those measured for {beta}-Zn{sub 4}Sb{sub 3} and are comparable to its calculated minimum thermal conductivity. A strong atomic disorder is believed to be primarily at the origin of the very low thermal conductivity of these materials which are also fairly good electrical conductors and are therefore excellent candidates for thermoelectric applications.

The Ag2Se-HgSe-GeSe2 system and crystal structures of the compounds

International Nuclear Information System (INIS)

Parasyuk, O.V.; Gulay, L.D.; Romanyuk, Ya.E.; Olekseyuk, I.D.; Piskach, L.V.

2003-01-01

The phase diagram of the quasi-ternary Ag 2 Se-HgSe-GeSe 2 system at 298 K was investigated using X-ray phase analysis and metallography. The formation of five intermediate quaternary phases β (Ag ∼7.12-∼6.32 Hg ∼0.44-∼0.82 GeSe 6 ), γ (Ag ∼6.08-∼4.00 Hg ∼0.96-∼2.00 GeSe 6 ), δ (Ag 3.4 Hg 2.3 GeSe 6 ), ε (Ag ∼2.24-∼2.00 Hg ∼2.88-∼3.00 GeSe 6 ) and ∼Ag 1.4 Hg 1.3 GeSe 6 was established. The crystal structure of the β-phase (for the Ag 6.504 Hg 0.912 GeSe 6 composition) was determined using X-ray single crystal diffraction. It crystallizes in a cubic structure (space group F4-bar 3m) with the lattice parameter a=1.09026(4) nm. The crystal structure of the δ-phase (Ag 3.4 Hg 2.3 GeSe 6 ) was determined using X-ray powder diffraction (space group F4-bar 3m, a=1.07767(8) nm). The crystal structure determination of the γ-phase (space group Pmn2 1 ) was performed for the compositions Ag 5.6 Hg 1.2 GeSe 6 , Ag 4.8 Hg 1.6 GeSe 6 and Ag 4 Hg 2 GeSe 6 using X-ray powder diffraction. The crystal structure of the LT-Hg 2 GeSe 4 compound (space group I4-bar , a=0.56786(2), c=1.12579(5) nm) was confirmed by powder diffraction also.

Three new d10 transition metal selenites containing PO4 tetrahedron: Cd7(HPO4)2(PO4)2(SeO3)2, Cd6(PO4)1.34(SeO3)4.66 and Zn3(HPO4)(SeO3)2(H2O)

Science.gov (United States)

Ma, Yun-Xiang; Gong, Ya-Ping; Hu, Chun-li; Mao, Jiang-Gao; Kong, Fang

2018-06-01

Three new d10 transition metal selenites containing PO4 tetrahedron, namely, Cd7(HPO4)2(PO4)2(SeO3)2 (1), Cd6(PO4)1.34(SeO3)4.66 (2) and Zn3(HPO4)(SeO3)2(H2O) (3), have been synthesized by hydrothermal reaction. They feature three different structural types. Compound 1 exhibits a novel 3D network composed of 3D cadmium selenite open framework with phosphate groups filled in the 1D helical tunnels. The structure of compound 2 displays a new 3D framework consisted of 2D cadmium oxide layers bridged by SeO3 and PO4 groups. Compound 3 is isostructural with the reported solids of Co3(SeO3)3-x(PO3OH)x(H2O) when x is equal to 1.0. Its structure could be viewed as a 3D zinc oxide open skeleton with SeO3 and HPO4 polyhedra attached on the wall of the tunnels. They represent the only examples in metal selenite phosphates in addition to the above cobalt compounds. Optical diffuse reflectance spectra revealed that these solids are insulators, which are consistent with the results of band structure computations based on DFT algorithm.

Thermoelectrical properties of the compounds ScM{sup VIII}Sb and YM{sup VIII}Sb (M{sup VIII} = Ni, Pd, Pt)

Energy Technology Data Exchange (ETDEWEB)

Oestreich, J; Probst, U; Richardt, F; Bucher, E [University of Konstanz, PO Box X916, D-78457 Konstanz (Germany)

2003-02-05

The research into new materials with good thermoelectric properties has revealed new compounds consisting of metallic elements (Bando Y, Suemitsu T, Takagi K, Tokushima H, Echizen Y, Katoh K, Umeo K, Maeda Y and Takabatake T 2000 J. Alloys Compounds 313 1-6, Ghelani N, Loo S, Chung D, Sportouch S, Nardi S, Kanatzidis M, Hogan T and Nolas G 2000 Mater. Res. Soc. 626 Z8.6.1). The half-Heusler compound ZrNiSn, in particular, shows promising thermoelectric properties and has been studied by many scientists during recent years (Uher C, Hu S, Yang J, Meisner G P and Morelli D T 1997 Proc. ICT'97: 16th Int. Conf. on Thermoelectrics pp 485-8, Romaka L P, Stadnyk Yu V, Goryn A M, Gorelenko Yu K and Skolozdra R V 1997 Proc. ICT'97: 16th Int. Conf. on Thermoelectrics pp 516-19, Hohl H, Ramirez A P, Goldmann C, Ernst G, Woelfing B and Bucher E 1998 J. Phys.: Condens. Matter 11 1697-709, Oestreich J, Kaefer W, Richardt F, Probst U and Bucher E 1999 Proc. 5th European Workshop on Thermoelectrics pp 192-5). In an effort to find new thermoelectric materials, the half-Heusler compounds of the groups ScM{sup VIII}Sb and YM{sup VIII}Sb (M{sup VIII} = Ni, Pd, Pt) were synthesized by arc melting and the thermoelectric properties were examined by standard characterization methods. Doping experiments showed that it is possible to change the electrical properties of the compounds while retaining the half-Heusler structure. Within the two groups, YPtSb showed the best thermoelectrical properties. At a temperature of 400 K the electrical conductivity of YPtSb is 748{omega}{sup -1} cm{sup -1} and the Seebeck coefficient is 116.3{mu}V K{sup -1}. The thermal conductivity at 400 K extrapolated using the Wiedemann-Franz law is 2.87 W K{sup -1} m{sup -1}. This leads to a dimensionless figure of merit of 0.14.

SeZnSb alloy and its nano tubes, graphene composites properties

Directory of Open Access Journals (Sweden)

Abhay Kumar Singh

2013-04-01

Full Text Available Composite can alter the individual element physical property, could be useful to define the specific use of the material. Therefore, work demonstrates the synthesis of a new composition Se96-Zn2-Sb2 and its composites with 0.05% multi-walled carbon nano tubes and 0.05% bilayer graphene, in the glassy form. The diffused amorphous structure of the multi walled carbon nano tubes and bilayer gaphene in the Se96-Zn2-Sb2 alloy have been analyzed by using the Raman, X-ray photoluminescence spectroscopy, Furrier transmission infrared spectra, photoluminescence, UV/visible absorption spectroscopic measurements. The diffused prime Raman bands (G and D have been appeared for the multi walled carbon nano tubes and graphene composites, while the X-ray photoluminescence core energy levels peak shifts have been observed for the composite materials. Subsequently the photoluminescence property at room temperature and a drastic enhancement (upto 80% in infrared transmission percentage has been obtained for the bilayer graphene composite, along with optical energy band gaps for these materials have been evaluated 1.37, 1.39 and 1.41 eV.

Synthesis of rare-earth selenate and selenite materials under 'sol-gel' hydrothermal conditions: crystal structures and characterizations of La(HSeO3)(SeO4) and KNd(SeO4)2

International Nuclear Information System (INIS)

Liu Wei; Chen Haohong; Yang Xinxin; Li Mangrong; Zhao Jingtai

2004-01-01

Two rare-earth compounds containing selenium atoms, La(HSeO 3 )(SeO 4 ) with a new open framework structure and KNd(SeO 4 ) 2 with a layered structure, have been synthesized under ''sol-gel'' hydrothermal conditions for the first time. Single-crystals of La(HSeO 3 )(SeO 4 ) crystallize in the monoclinic system (P2 1 , a=8.5905(17)A, b=7.2459(14)A, c=9.5691(19)A, β=104.91(3) o , Z=2, RAll=0.032). The structure contains puckered polyhedral layers made of LaO x (x=9,10) and SeO 4 groups, which are connected via SeO 3 -uints to the 3D structure. The crytal structure of KNd(SeO 4 ) 2 (monoclinc, P2 1 /c, a=8.7182(17)A, b=7.3225(15)A, c=11.045(2)A, β=91.38(3) o , Z=4, RAll=0.051) contains honeycomb-like six-ring NdO 9 polyhedra forming layers which are further decorated with SeO 4 tetrahedra. The K + ions occupy the interspaces of these layers and provide the charge balance

Electrodeposition and Thermoelectric Properties of Cu-Se Binary Compound Films

Science.gov (United States)

Yang, Mengqian; Shen, Zhengwu; Liu, Xiaoqing; Wang, Wei

2016-03-01

Cu-Se binary compound films have been prepared by electrodeposition from solutions containing CuSO4, H2SeO3, and H2SO4 and their composition, structure, and thermoelectric performance analyzed. Moving the depositing potential negatively increased the Cu content in the film, remarkably so for relatively low Cu2+ concentration in the solution. X-ray diffraction analysis showed that the phase composition of the films varied with their Cu content. Cu-Se binary compound films electrodeposited from solutions with different concentration ratios of CuSO4 to H2SeO3 showed two different phases: α-Cu2- x Se (monoclinic) with Se content in the range of 33.3 at.% to 33.8 at.%, and β-Cu2Se (cubic) with Se content in the range of 35.3 at.% to 36.0 at.%. The highest power factor for electrodeposited Cu2- x Se film was 0.13 mW/(K2 m) with Seebeck coefficient of 56.0 μV/K.

Evaporation of tetramers in Sb4n clusters and conditions for the formation of Sb2n+1 clusters

International Nuclear Information System (INIS)

Rayane, D.; Tribollet, B.; Broyer, M.; Melinon, P.; Cabaud, B.; Hoareau, A.

1989-01-01

Antimony clusters are produced by the inert gas condensation technique. They are found to be built from Sb 4 units. The fragmentation by evaporation of Sb 4 units is studied as a function of the excess energy in the cluster. By this way the binding energy of the Sb 4 units in the cluster is found to be about 1.5 eV, well below the binding energy of a Sb atom in the bulk and in Sb 4 (≅3 eV). The evolution of ionization potentials of Sb 4n clusters confirms that their structure is probably non metallic. Finally the possible metastable character of this Sb 4n structure is discussed. (orig.)

Assembly of a new inorganic-organic frameworks based on [Sb4Mo12(OH)6O48]10- polyanion

Science.gov (United States)

Thabet, Safa; Ayed, Meriem; Ayed, Brahim; Haddad, Amor

2014-10-01

A new organic-inorganic hybrid material, (C4N2H7)8[K(H2O)]2[Sb4Mo12(OH)6O48]ṡ16H2O (1) has been isolated by the conventional solution method and characterized by elemental analysis, single-crystal X-ray diffraction, infrared spectroscopy, UV-visible spectroscopies, cyclic voltammetry and TG-DTA analysis. The compound crystallizes in the triclinic space group P - 1 with a = 13.407(6) Å, b = 13.906(2) Å, c = 14.657(7) Å, α = 77.216(9)°, β = 71.284(6)°, γ = 71.312(3)° and Z = 1. The crystal structure exhibits an infinite 1D inorganic structure built from [Sb4Mo12(OH)6O48]10- clusters and potassium cations; adjacent chains are further joined up hydrogen bonding interactions between protonated 2-methylimidazolim cations, water molecules and polyoxoanions to form a 3D supramolecular architecture.

Syntheses, and crystal and electronic structures of the new Zintl phases Na2ACdSb2 and K2ACdSb2 (A=Ca, Sr, Ba, Eu, Yb): Structural relationship with Yb2CdSb2 and the solid solutions Sr2-xAxCdSb2, Ba2-xAxCdSb2 and Eu2-xYbxCdSb2

International Nuclear Information System (INIS)

Saparov, Bayrammurad; Saito, Maia; Bobev, Svilen

2011-01-01

Presented are the details of the syntheses, crystal and electronic structures of a new family of Zintl phases Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb), as well as the solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 and Eu 2-x Yb x CdSb 2 . The structures of Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) were determined to be of a new type with the non-centrosymmetric space group Pmc2 1 (no. 26), Pearson symbol oP12, with lattice parameters a=4.684(1)-4.788(1) A; b=9.099(3)-9.117(2) A; c=7.837(1)-8.057(2) A for the Na 2 ACdSb 2 series, and a=4.6637(9)-5.0368(8) A; b=9.100(2)-9.8183(15) A; and c=7.7954(15)-8.4924(13) A for K 2 ACdSb 2 , respectively. The solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 and Eu 2-x Yb x CdSb 2 (x∼1) are isostructural and isoelectronic to the recently reported Yb 2 CdSb 2 (space group Cmc2 1 (no. 36), Pearson symbol cP20). All discussed structures are based upon CdSb 2 4- polyanionic layers, similar to the ones observed in Yb 2 CdSb 2 , with various alkali- and/or alkaline-earth cations coordinated to them. Magnetic susceptibility and Seebeck coefficient measurements on selected Eu 2-x Yb x CdSb 2 samples, taken at low temperatures up to 300 K, are also reported. -- Graphical abstract: The quaternary Zintl phases Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) with novel layered structures have been synthesized for the first time and structurally characterized by single-crystal X-ray diffraction. Reported as well are the results from crystallographic and property studies of the closely related solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 (x∼1), and Eu 2-x Yb x CdSb 2 (1 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) are new quaternary Zintl phases. → Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 (x∼1), and Eu 2-x Yb x CdSb 2 (1 4 tetrahedra. → Eu 2-x Yb x CdSb 2 (1< x<2) exhibit high Seebeck coefficient (217 μV/K at RT).

Photo-induced effects of the virgin Ge_2_4_._9Sb_1_1_._6S_6_3_._5 film

International Nuclear Information System (INIS)

Knotek, P.; Tichy, L.; Kutalek, P.

2015-01-01

Amorphous Ge_2_4_._9Sb_1_1_._6S_6_3_._5 film was prepared through thermal evaporation. A blue shift of the optical band gap by approximately 100 meV was observed as a result of self-bleaching process of protected film aged for two years. The magnitude of the light induced blue shift of the optical band of the virgin film is primarily dependent on the light penetration depth and on the light intensity. The kinetics of photo-bleaching follows the stretch exponential function with a formal rate of bleaching depending on the light intensity while the saturated state is independent from the light intensity. The far infrared spectra indicate that ageing, illumination by over-band gap-photons and annealing of the virgin film are mainly accompanied by the film network ordering. Illumination by UV light photons led to a blue shift accompanied by the significant oxidation as evidenced by the results of the far infrared spectra and the energy dispersive analysis. - Highlights: • “Giant” photo-induced effects in virgin Ge_2_4_._9Sb_1_1_._6S_6_3_._5 film • The role of the film thickness, the wavelengths and intensity of excitation photons • The changes of the photo-sensitivity due to the self-ageing process • The high-intensity illumination (> 10 W/cm"2) led to the different processes

Synthesis and magnetic structure of the YbMn{sub 2}Sb{sub 2} compound

Energy Technology Data Exchange (ETDEWEB)

Morozkin, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation)]. E-mail: morozkin@general.chem.msu.ru; Isnard, O. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Henry, P. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Granovsky, S. [Physics Department, Moscow State University, GSP-2, 119899 Moscow (Russian Federation); Nirmala, R. [Indian Institute of Science, Bangalore (India); Manfrinetti, P. [Dipartimento di Chimica, Universita di Genova, Via Dodecaneso 31, 16146 Genova (Italy)

2006-08-31

A neutron diffraction investigation has been carried out on the trigonal La{sub 2}O{sub 3}-type (hP5, space group P3-bar ml, No. 164; also CaAl{sub 2}Si{sub 2}-type) YbMn{sub 2}Sb{sub 2} intermetallic. A two-step synthesis route has been tried in this work, and successfully utilised to prepare single phase samples of this compound. This study shows that YbMn{sub 2}Sb{sub 2} presents antiferromagnetic ordering below 120K. The magnetic structure of this intermetallic consists of antiferromagnetically coupled magnetic moments of the manganese atoms, in the Mn1 (1/3, 2/3, Z{sub Mn}) and Mn2 (2/3, 1/3, 1-Z{sub Mn}) sites; the direction of magnetic moments of manganese atoms forming a {phi} and a {theta} angle, respectively with the X- and the Z-axis. At 4K the magnetic moment of the Mn1 atom is {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=62(4){sup o}, whilst the Mn2 atom has a magnetic moment {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=242(4){sup o}. On the other hand, in this compound no local moment was detected on the Yb site.

Magnetic structure of the YbMn2SbBi compound

International Nuclear Information System (INIS)

Morozkin, A.V.; Manfrinetti, P.

2011-01-01

Graphical abstract: Display Omitted Research highlights: → A neutron diffraction investigation in zero applied field of La 2 O 2 S-type YbMn 2 SbBi shows antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. → Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). → Below 112(3) K, the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. → The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions. - Abstract: A neutron diffraction investigation has been carried out on the trigonal La 2 O 2 S-type (hP5, space group P3-bar ml, No. 164; also CaAl 2 Si 2 -type) YbMn 2 SbBi intermetallic compound. The YbMn 2 SbBi presents antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). Below 112(3) K, the ferromagnetic components of Yb and Mn begin to develop, and the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions.

Synthesis and characterization of K{sub 2}UP{sub 3}Se{sub 9}. The first actinide seleno-phosphate

Energy Technology Data Exchange (ETDEWEB)

Chondroudis, K; Kanatzidis, M G [Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry

1997-12-31

The reaction of U with a molten mixture of K{sub 2}Se/P{sub 2}Se{sub 5}/Se at 490 deg. C produced the quaternary compound K{sub 2}UP{sub 3}Se{sub 9} as black, air stable crystals. It crystallizes in the triclinic space group P - 1 with a = 10.407(3) angstrom, b = 16.491(7) angstrom, c = 10.143(3) angstrom, {alpha} 107.51(3) deg., {beta} = 91.74(2) deg., {gamma} = 90.28(3) deg., Z = 4. The compound features an elaborate lamellar structure made of (U{sub 2}Se{sub 14}){sub x} columns linked in two dimensions by the [P{sub 2}Se{sub 6}]{sup 4-} anions. The compound melts congruently at 573 deg. C. The majestic susceptibility data are consistent with strong paramagnetic behaviour, conforming to Curie-Weiss law, above 100 K, whereas below this temperature a transition occurs followed antiferromagnetic ordering. (authors). 15 refs., 5 figs., 2 tabs.

Single crystal growth and electrical and magnetic measurements on CeFe4Sb12

International Nuclear Information System (INIS)

Mori, I.; Sugawara, H.; Magishi, K.; Saito, T.; Koyama, K.; Kikuchi, D.; Tanaka, K.; Sato, H.

2007-01-01

We have succeeded in growing single crystals of CeFe 4 Sb 12 by a Sb-self-flux method and measured the electrical resistivity and magnetization. The residual resistivity is about two times smaller than that of polycrystalline ones, suggesting that the sample quality is highly improved. The magnetization measurements at low temperature revealed that the sample contains almost no magnetic impurities which are always observed in polycrystalline samples. The weak temperature dependence and a broad maximum around 115K in magnetic susceptibility, which is a typical feature of valence fluctuation compounds, have been observed

Determination of the enthalpy of fusion and thermal diffusivity for ternary Cu_6_0_−_xSn_xSb_4_0 alloys

International Nuclear Information System (INIS)

Zhai, W.; Zhou, K.; Hu, L.; Wei, B.

2016-01-01

Highlights: • The increasing Sn content reduces the liquidus temperature. • High Sn content results in lower enthalpy of fusion by polynomial functions. • The thermal diffusivity drops from the solid toward the semi-solid state. • Undercoolability of alloys with primary Cu_2Sb phase is stronger than others. - Abstract: The liquidus and solidus temperatures, enthalpy of fusion, and the temperature dependence of thermal diffusivity for ternary Cu_6_0_−_xSn_xSb_4_0 alloys were systematically measured by DSC and laser flash methods. It is found that both the liquidus temperature and the enthalpy of fusion decrease with the rise of Sn content, and their relationships with alloy composition were established by polynomial functions. The thermal diffusivity usually drops from the solid toward the semi-solid state. The undercoolability of those liquid Cu_6_0_−_xSn_xSb_4_0 alloys with primary Cu_2Sb solid phase is stronger than the others with primary β(SnSb) intermetallic compound, and the increase of cooling rate facilitates further undercooling. Microstructural observation indicates that both of the primary Cu_2Sb and β(SnSb) intermetallic compounds in ternary Cu_6_0_−_xSn_xSb_4_0 alloys grow in faceted mode, and develop into coarse flakes and polygonal blocks.

Fabrication and characterization of Ge20Sb15Se65 chalcogenide glass rib waveguides for telecommunication wavelengths

International Nuclear Information System (INIS)

Li, Jun; Shen, Xiang; Sun, Junqiang; Vu, Khu; Choi, Duk-Yong; Wang, Rongping; Luther-Davies, Barry; Dai, Shixun; Xu, Tiefeng; Nie, Qiuhua

2013-01-01

We report on the fabrication and optical properties of Ge 20 Sb 15 Se 65 chalcogenide glass rib waveguides on a single photonic chip. Radio-frequency magnetron sputtering method is employed to deposit 1.36-μm-thick films and reactive ion etching with CHF 3 is used to pattern 0.76-μm-deep rib waveguides of 1–4 μm wide with low surface roughness and vertical sidewalls. Using lensed fibers, the insertion losses for rib waveguides of different widths are measured and propagation losses are estimated to be lower than 1 dB/cm. Finite difference method simulations and refractive index/curve fitting are used to observe a moderate normal dispersion of the waveguides at 1550 nm. - Highlights: • RF magnetron sputtering was used to deposit uniform Ge 20 Sb 15 Se 65 thin films. • CHF 3 reactive ion etching of rib waveguides vertical profile and smooth sidewall. • Insertion losses at 1550 nm measured and low propagation losses estimated. • Dispersion engineered by finite difference methods and refractive curve fitting

Evidence for surface-generated photocurrent in (Bi,Sb)2Se3and(Bi,Sb)2Te3 thin films

Science.gov (United States)

Pan, Yu; Richardella, Anthony; Yao, Bing; Lee, Joon Sue; Flanagan, Thomas; Kandala, Abhinav; Samarth, Nitin; Yeats, Andrew; Mintun, Peter; Awschalom, David

2015-03-01

Illumination with circularly polarized light is known produce a helicity-dependent photocurrent in topological insulators such as Bi2Se3 [e.g. Nature Nanotech. 7, 96 (2012)]. However, the exact origin of this effect is still unclear since it is observed with photons well above the bulk band gap. We report measurements of the polarization-dependent photocurrent in a series of (Bi,Sb)2Se3 thin films with different carrier concentrations and find that the photocurrent is enhanced as we increase the population of the surface states. This finding is supported by a study of helicity-dependent photocurrents in back-gated (Bi,Sb)2Te3 thin films, where the chemical potential is varied electrostatically. By illuminating our samples at different wavelengths, we show that the helicity-dependent photocurrent is enhanced when the photon energy approaches the energy difference between the lowest and first excited (unoccupied) topological surface states. This leads us to attribute the helicity-dependent photocurrent in topological insulators to optical excitations between these two spin-textured surface states. We will also discuss experiments imaging the spatial variation of these helicity-dependent photocurrents. This work is supported by ONR.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds

OpenAIRE

Gabardi, Silvia; Caravati, Sebastiano; Los, Jan H; Kühne, Thomas D; Bernasconi, Marco

2016-01-01

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In3SbTe2 compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the u...

Effects of the copper content on the structural and electrical properties of Cu2ZnSnSe4 bulks

Science.gov (United States)

Tsega, Moges; Dejene, F. B.; Koao, L. F.

2016-01-01

We have investigated the concept of defect in CuxZnSnSe4 (x=1.6-2.0) and Cuy(Zn0.9Sn1.1)Se4 (y= 1.6-2.0) bulks prepared by liquid-phase sintering at 600 °C for 2 h with soluble sintering aids of Sb2S3 and Te. All samples were found to exhibit p-type semiconductor for CuxZnSnSe4, while n-type of behavior obtained at y= 1.8-2.0 for Cuy(Zn0.9Sn1.1)Se4 pellets. The Cu vacancy acts as an acceptor point defect to form the p-type semiconductor, and Sn4+ acts as a donor to form the n-type behavior for the Sn-rich CZTSe. SEM images of pellets show dense surface morphology, and increase in grain size upon Cu inclusion. The largely increased Hall mobility and the slightly changed carrier concentration for Cuy(Zn0.9Sn1.1)Se4 with increasing the Cu content is related to the types of its defects. At y=2.0 with carrier concentration of 4.88×1017 cm-3 showed the highest mobility of around 58 cm2/V s. Based upon the proposed point defects, the CZTSe property can be consistently explained.

Influence of the exchange and correlation functional on the structure of amorphous InSb and In{sub 3}SbTe{sub 2} compounds

Energy Technology Data Exchange (ETDEWEB)

Gabardi, Silvia; Caravati, Sebastiano; Bernasconi, Marco, E-mail: marco.bernasconi@mater.unimib.it [Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi 55, I-20125 Milano (Italy); Los, Jan H.; Kühne, Thomas D. [Institute of Physical Chemistry and Center for Computational Sciences, Johannes Gutenberg University Mainz, Staudinger Weg 7, D-55128 Mainz (Germany)

2016-05-28

We have investigated the structural, vibrational, and electronic properties of the amorphous phase of InSb and In{sub 3}SbTe{sub 2} compounds of interest for applications in phase change non-volatile memories. Models of the amorphous phase have been generated by quenching from the melt by molecular dynamics simulations based on density functional theory. In particular, we have studied the dependence of the structural properties on the choice of the exchange-correlation functional. It turns out that the use of the Becke-Lee-Yang-Parr functional provides models with a much larger fraction of In atoms in a tetrahedral bonding geometry with respect to previous results obtained with the most commonly used Perdew-Becke-Ernzerhof functional. This outcome is at odd with the properties of Ge{sub 2}Sb{sub 2}Te{sub 5} phase change compound for which the two exchange-correlation functionals yield very similar results on the structure of the amorphous phase.

The MgSeO4-UO2SeO4-H2O system at 25 deg C

International Nuclear Information System (INIS)

Serezhkina, L.B.; Serezhkin, V.N.

1984-01-01

The method of isothermal solubility at 25 deg C has been used to study MgSeO 4 -UO 2 SeO 4 -H 2 O system. Formation of the new compound Mg 2 (UO 2 ) 3 (SeO 4 ) 5 X32H 2 O, congruently soluble in water is stated. Thermographic and X-ray diffraction investigations of the prepared magnesium selenato-uranylate and products of its dehydration are conducted

The Role of Anionogenic Elements (As, Sb, Mo, Se, S, P, N, Cl, F, C) In The Formation of Technogenic Geochemical Anomalies

Science.gov (United States)

Abrosimova, Natalya; Bortnikova, Svetlana

2017-12-01

The study was conducted on the example of sulphide-containing mine tailings with a varying amount of sulphide and arsenide minerals, from three distinct tailings dumps situated in Russia: Karabash Mine Site, South Ural; Komsomolsk tailings impoundment, Kemerovo region; Khovu-Aksy mine site, Tuva Republic. The aim of the study was to compare the mobility of anionogenic elements (As, Sb, Mo, Se, S, P, N, Cl, F, C) and their role in migration, precipitation, and concentration of metals during the water-tailings interaction depending on the physicochemical parameters (pH, Eh) of the medium and the mineral composition of the waste material. Using slightly acidic leaching experiments the quantitative estimation of mobile forms of elements is given. Based on the compositions of the obtained water leaching solutions, aqueous speciation of chemical elements and saturation index of key minerals in the experimental solutions were calculated. The results of calculating forms of chemical elements made it possible to construct series of mobility of metals and metalloids in solutions with different physicochemical parameters. In the alkaline conditions, Sb>As>Cd>Cu>Zn>Fe>Pb, when the medium is acidified, the series changes, As>Cd>Cu>Zn>Pb>Sb>Fe in weakly alkaline conditions, Sb>Mn>As>Zn>Fe however, when the medium is acidified, the series changes to Cd>Mn>Pb>Cu>Zn>Sb>Ni>Fe>As under acidic conditions Cd>Cu>Zn>Pb>Mn>Fe>Se>Mo>Sb>As>Ni. The mineral composition of the tailings was investigated, which will allow to determine the sources of toxic elements and to understand the processes of secondary mineral formation in technogenic objects. Arsenopyrite and pyrite predominate in the heavy fraction of the Komsomolsk tailings impoundment, arsenopyrite grains are often corroded, Sb contained in Sb oxide and Sb sulfide. The pyrite and barite are determined in the solid matter of the Karabash Mine Site and chalcopyrite, sphalerite, tennantite Cu3AsS3, and tetrahedrite (Cu,Fe)12Sb4S13 are

The lunar core can be a major reservoir for volatile elements S, Se, Te and Sb.

Science.gov (United States)

Steenstra, Edgar S; Lin, Yanhao; Dankers, Dian; Rai, Nachiketa; Berndt, Jasper; Matveev, Sergei; van Westrenen, Wim

2017-11-06

The Moon bears a striking compositional and isotopic resemblance to the bulk silicate Earth (BSE) for many elements, but is considered highly depleted in many volatile elements compared to BSE due to high-temperature volatile loss from Moon-forming materials in the Moon-forming giant impact and/or due to evaporative loss during subsequent magmatism on the Moon. Here, we use high-pressure metal-silicate partitioning experiments to show that the observed low concentrations of volatile elements sulfur (S), selenium (Se), tellurium (Te), and antimony (Sb) in the silicate Moon can instead reflect core-mantle equilibration in a largely to fully molten Moon. When incorporating the core as a reservoir for these elements, their bulk Moon concentrations are similar to those in the present-day bulk silicate Earth. This suggests that Moon formation was not accompanied by major loss of S, Se, Te, Sb from Moon-forming materials, consistent with recent indications from lunar carbon and S isotopic compositions of primitive lunar materials. This is in marked contrast with the losses of other volatile elements (e.g., K, Zn) during the Moon-forming event. This discrepancy may be related to distinctly different cosmochemical behavior of S, Se, Te and Sb within the proto-lunar disk, which is as of yet virtually unconstrained.

Thallous chalcogenide (Tl 6I 4Se) for radiation detection at X-ray and γ-ray energies

Science.gov (United States)

Liu, Zhifu; Peters, John A.; Wessels, Bruce W.; Johnsen, Simon; Kanatzidis, Mercouri G.

2011-12-01

The optical and charge transport properties of the thallous chalcogenide compound Tl6I4Se were characterized. The semiconductor crystals are grown by the modified Bridgman method. We have measured the refractive index, and absorption coefficient of the compound ranging from 300 to 1500 nm by analysis of the UV-vis-near IR transmission and reflection spectra. The band gap is 1.8 eV. For the evaluation of detector performance, the mobility-lifetime products for both the electron and hole carriers were measured. Tl6I4Se has mobility-lifetime products of 7.1×10-3 and 5.9×10-4 cm2/V for electron and hole carriers, respectively, which are comparable to those of Cd0.9Zn0.1Te. The γ-ray spectrum for a Tl6I4Se detector was measured. Its response to the 122 keV of 57Co source is comparable to that of Cd0.9Zn0.1Te.

Experimental determination of the energy levels of the antimony atom (Sb II), ions of the antimony (Sb II, Sb III), mercury (Hg IV) and cesium (Cs X)

International Nuclear Information System (INIS)

Arcimowicz, B.

1993-01-01

The thesis concerns establishing the energy scheme of the electronic levels, obtained from the analysis of the investigated spectra of antimony atom and ions (Sb I, Sb II, Sb III) and higher ionized mercury (Hg IV) and cesium (Cs X) atoms. The experimental studies were performed with optical spectroscopy methods. The spectra of the elements under study obtained in the spectral range from visible (680 nm) to vacuum UV (40 nm) were analysed. The classification and spectroscopic designation of the experimentally established 169 energy levels were obtained on the basis of the performed calculations and the fine structure analysis. The following configurations were considered: 5s 2 5p 2 ns, 5s 2 5p 2 n'd, 5s5p 4 of the antimony atom, 5s 2 5pns, 5s 2 5pn'd, 5s5p 3 of the ion Sb II, 5s 2 ns, 5s 2 n'd, 5s5p 2 of the on Sb III, 5d 8 6p of the ion Hg IV 4d 9 5s and 4d 9 5p Cs X. A reclassification was performed and some changes were introduced to the existing energy level scheme of the antimony atom, with the use of the information obtained from the absorption spectrum taken in the VUV region by the ''flash pyrolysis'' technique. The measurements of the hyperfine splittings in 19 spectral lines belonging to the antimony atom and ions additionally confirmed the assumed classification of the levels involved in these lines. The energy level scheme, obtained for Sb III, was compared to the other ones in the isoelectronic sequence starting with In I. On the basis of the analysis of the Hg IV spectrum it was proved that ground configuration of the three times ionized mercury atom is 5d 9 not 5d 8 6s as assumed until now. The fine structure, established from the analysis of the spectra of the elements under study was examined in multiconfiguration approximation. As a result of the performed calculations the fine structure parameters and wavefunctions were determined for the levels whose energy values were experimentally established in the thesis. (author). 140 refs, 22 figs, 17

Fermi-level tuning of the Dirac surface state in (Bi1-x Sb x )2Se3 thin films

Science.gov (United States)

Satake, Yosuke; Shiogai, Junichi; Takane, Daichi; Yamada, Keiko; Fujiwara, Kohei; Souma, Seigo; Sato, Takafumi; Takahashi, Takashi; Tsukazaki, Atsushi

2018-02-01

We report on the electronic states and the transport properties of three-dimensional topological insulator (Bi1-x Sb x )2Se3 ternary alloy thin films grown on an isostructural Bi2Se3 buffer layer on InP substrates. By angle-resolved photoemission spectroscopy, we clearly detected Dirac surface states with a large bulk band gap of 0.2-0.3 eV in the (Bi1-x Sb x )2Se3 film with x  =  0.70. In addition, we observed by Hall effect measurements that the dominant charge carrier converts from electron (n-type) to hole (p-type) at around x  =  0.7, indicating that the Fermi level can be controlled across the Dirac point. Indeed, the carrier transport was shown to be governed by Dirac surface state in 0.63  ⩽  x  ⩽  0.75. These features suggest that Fermi-level tunable (Bi1-x Sb x )2Se3-based heterostructures provide a platform for extracting exotic topological phenomena.

Preparation and properties of organo(acetylacetonato)antimony(V) compounds

NARCIS (Netherlands)

Meinema, H.A.; Noltes, J.G.

Organo(acetylacetonato)antimony(V) compounds of the types R2SbCl2Acac, R4SbAcac, PhSbCl3Acac and Cl4SbAcac have been synthesized. The compounds are monomeric in solution. IR and PMR data of these compounds, which contain a chelated Acac ligand have been discussed. Ph2SbCl2Acac shows abnormal

Stability of amorphous Ge-As(Sb)-Se films to high-energy electron irradiation

International Nuclear Information System (INIS)

Savchenko, N.D.

1999-01-01

The results of the investigation of high-energy electron (6.5 MeV) irradiation effect on structure, optical, electrical and mechanical properties for thin films obtained by thermal evaporation of Ge-As-Se and Ge-Sb-Se glasses have been presented. The electron-induced changes in film properties versus average coordination number and relative free volume for bulk glasses have been discussed. It has been found that the higher radiation stability is characteristic to the films deposited from the glasses with the lower relative free volume

Magnetic and Electrical Transport Properties of Dirac Compound BaMnSb2*

Science.gov (United States)

Huang, Silu; Kim, Jisun; Shelton, William. A.; Plummer, Ward; Jin, Rongying

BaMnSb2 is a layered compound containing Sb square nets that is theoretically predicted to host Dirac fermions. We have carried out experimental investigations on electrical transport and magnetic properties of BaMnSb2 single crystals. Both in-plane (ρab) and c-axis (ρc) resistivities show metallic behavior with a small bump in ρc located near 40 K, while there is large anisotropy ρc / ρab ( 100 at 300 K) that increases with decreasing temperature to 1500 at 2 K. Interestingly, Shubnikov-de Hass (SdH) oscillations are observed for both ρab and ρc over a wide temperature and magnetic field range. Quantitative analysis indicates that large amplitude SdH oscillations result from nearly massless Dirac Fermions. Furthermore, our magnetic measurements indicate an A-type antiferromagnetic magnetic ordering below 286 K where ferromagnetic ordering is observed in the ab plane with antiferromagnetic coupling along the c direction. These results indicate that BaMnSb2 is a 2D magnetic Dirac material. This work is supported by NSF through Grant Number DMR-1504226.

Adducts of UF5 with SbF5 and structure of UF5 . 2SbF5

International Nuclear Information System (INIS)

Sawodny, W.; Rediess, K.

1980-01-01

Both α-UF 5 and β-UF 5 form only a 1:2 compound UF 5 . 2SbF 5 reacting directly with SbF 5 , from which UF 5 . SbF 5 can be obtained by thermal decomposition. UF 5 . 2SbF 5 crystallizes in the monoclinic space group P2 1 /c with the following lattice constants a = 8.110(4), b = 14.129(6), c = 10.032(6) A and β = 96.97(5) 0 ; Z = 4. An X-ray study shows centrosymmetric four-membered rings of alternating UF 8 and SbF 6 polyhedra connected by other SbF 6 entities. This structure is similar to that of UOF 5 . 2SbF 5 , but the distorted pentagonal-bipyramidal coordination of the U atom found there is increased to a dodecahedral coordination by an additional U-F-Sb bridge, though with a somewaht larger UF distance. (author)

Properties of the ZnSe/ZnTe heterojunction prepared by a multi-source evaporation of ZnTe:Sb on ZnSe single crystals

Energy Technology Data Exchange (ETDEWEB)

Romeo, N [Parma Univ. (Italy). Ist. di Fisica; First, F [Uniwersytet Mikolaja Kopernika, Torun (Poland). Inst. Fizyki; Seuret, D [Universidad de La Habana, (Cuba). Facultad de Fisica-Matematica

1979-07-16

A new method of preparation is described of a ZnSe/ZnTe heterojunction in which Sb-doped ZnTe is deposited by a multi-source apparatus on ZnSe monocrystals. The properties of the heterojunction was studied, esp. the I-U characteristic, the 1/C/sup 2/ plot as a function of applied voltage, the photocurrent spectrum, and the electroluminescence spectrum.

Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1-x Sb x compounds

Science.gov (United States)

Guillou, F.; Pathak, A. K.; Hackett, T. A.; Paudyal, D.; Mudryk, Y.; Pecharsky, V. K.

2017-12-01

Experimental investigations of crystal structure, magnetism and heat capacity of compounds in the pseudoternary GdScGe-GdScSb system combined with density functional theory projections have been employed to clarify the interplay between the crystal structure and magnetism in this series of RTX materials (R  =  rare-earth, T   =  transition metal and X  =  p-block element). We demonstrate that the CeScSi-type structure adopted by GdScGe and CeFeSi-type structure adopted by GdScSb coexist over a limited range of compositions 0.65 ≤slant x ≤slant 0.9 . Antimony for Ge substitutions in GdScGe result in an anisotropic expansion of the unit cell of the parent that is most pronounced along the c axis. We believe that such expansion acts as the driving force for the instability of the double layer CeScSi-type structure of the parent germanide. Extensive, yet limited Sb substitutions 0 ≤slant x disappearance of the induced magnetic moments on Sc. For the parent antimonide, heat capacity measurements indicate an additional transition below the main antiferromagnetic transition.

Elastic phases in Gex Sb x Se 100-2x ternary glasses

Science.gov (United States)

Gunasekera, K.; Boolchand, P.; Micoulaut, M.

2011-03-01

The rigidity and stress phase transitions in titled ternary glasses are examined in Raman scattering, modulated DSC and molar volume measurements, and found to occur at x c (1) = 14.9% (rigidity) and x c (2) = 17.5% (stress). Raman scattering provides evidence of the structural motifs populated in these networks. Using Size Increasing Cluster Agglomeration, Rigidity theory and the decoded structural motifs, we have calculated the rigidity and stress transitions in the first step of agglomeration to occur at x c (1)t = 15.2 % and x c (2)t = 17.5 % respectively, in reasonable accord with experiments. Theory predicts and experiments confirm that these transitions will coalesce if edge-sharing Ge- tetrahedral motifs were absent in the structure, a circumstance that prevails in the Ge-deficient Ge 7 Sb x Se 93-x ternary, where a narrow IP is reported. These results underscore the central role played by topology in determining the elastic phases of network glasses. Supported by NSF grant DMR 08-53957.

Photovoltaic Performance of Vapor-Assisted Solution-Processed Layer Polymorph of Cs3Sb2I9.

Science.gov (United States)

Singh, Anupriya; Boopathi, Karunakara Moorthy; Mohapatra, Anisha; Chen, Yang Fang; Li, Gang; Chu, Chih Wei

2018-01-24

The presence of toxic lead (Pb) remains a major obstruction to the commercial application of perovskite solar cells. Although antimony (Sb)-based perovskite-like structures A 3 M 2 X 9 can display potentially useful photovoltaic behavior, solution-processed Sb-based perovskite-like structures usually favor the dimer phase, which has poor photovoltaic properties. In this study, we prepared a layered polymorph of Cs 3 Sb 2 I 9 through solution-processing and studied its photovoltaic properties. The exciton binding energy and exciton lifetime of the layer-form Cs 3 Sb 2 I 9 were approximately 100 meV and 6 ns, respectively. The photovoltaic properties of the layered polymorph were superior to those of the dimer polymorph. A solar cell incorporating the layer-form Cs 3 Sb 2 I 9 exhibited an open-circuit voltage of 0.72 V and a power conversion efficiency of 1.5%-the highest reported for an all-inorganic Sb-based perovskite.

Synthesis and Antiplasmodial Activity of 2-(4-Methoxyphenyl-4-Phenyl-1,10-Phenanthroline Derivative Compounds

Directory of Open Access Journals (Sweden)

Nazudin

2012-08-01

Full Text Available A unique of synthetic methods was employed to prepare 2-(4-methoxyphenyl-4-phenyl-1,10-phenanthroline (5 derivatives from 4-methoxy-benzaldehyde (1, acetophenone (2, and 8-aminoquinoline (4 with aldol condensation and cyclization reactions. The derivatives were tested through antiplasmodial test. The synthesis of derivatives compound 5 was conducted in three steps. The 3-(4-methoxyphenyl-1-phenylpropenone 3 was synthesized through aldol condensation of 1 and 2 which has a yield of 96.42%. The compound 5 was synthesized through cyclization of compound 4 and 3 with 84.55% yield. The derivative of compound 5 was synthesized from compound 5 using DMS and DES reagents which refluxed for 21 and 22 h, to produce (1-N-methyl-9-(4-methoxyphenyl-7-phenyl-1,10-phenanthrolinium sulfate (6 and (1-N-ethyl-9-(4-methoxyphenyl-7-phenyl-1,10-phenanthrolinium sulfate (7 with 91.42 and 86.36% yields, respectively. Results of in vitro testing of antiplasmodial activity of compound 5 derivatives (i.e., compound 6 and 7 against chloroquine-resistant P. falciparum FCR3 strain showed that compound 7 had higher antimalarial activity than compounds 5 and 6. Whereas, results of in vitro testing against chloroquine-sensitive P. falciparum D10 strain showed that compound 6 has higher antimalarial activity than compounds 5 and 7.

Evidence of β-antimonene at the Sb/Bi2Se3 interface.

Science.gov (United States)

Flammini, Roberto; Colonna, Stefano; Hogan, Conor; Mahatha, Sanjoy; Papagno, Marco; Barla, Alessandro; Sheverdyaeva, Polina; Moras, Paolo; Aliev, Ziya; Babanly, M B; Chulkov, Evgueni V; Carbone, Carlo; Ronci, Fabio

2017-12-19

We report a study of the interface between antimony and the prototypical topological insulator Sb/Bi₂Se₃. Scanning tunnelling microscopy measurements show the presence of ordered domains displaying a perfect lattice match with bismuth selenide. Density functional theory calculations of the most stable atomic configurations demonstrate that the ordered domains can be attributed to stacks of β-antimonene. © 2017 IOP Publishing Ltd.

Effects of lignin-derived phenolic compounds on xylitol production and key enzyme activities by a xylose utilizing yeast Candida athensensis SB18.

Science.gov (United States)

Zhang, Jinming; Geng, Anli; Yao, Chuanyi; Lu, Yinghua; Li, Qingbiao

2012-10-01

Candida athensensis SB18 is potential xylitol producing yeast isolated in Singapore. It has excellent xylose tolerance and is able to produce xylitol in high titer and yield. However, by-products, such as phenolic compounds, derived in lignocellulosic biomass hydrolysate might negatively influence the performance of this strain for xylitol production. In this work, four potential phenolic inhibitors, such as vanillin, syringaldehyde, 4-hydroxybenzaldehyde and phenol, were evaluated for their inhibitory effects on xylitol production by C. athensensis SB18. Phenol was shown to be the most toxic molecule on this microorganism followed by syringaldehyde. Vanillin and 4-hydroxylbenzaldehyde was less toxic than phenol and syringaldehyde, with vanillin being the least toxic. Inhibition was insignificant when the total content of inhibitors was below 1.0 g/L. The presence of phenolic compounds affected the activity of xylose reductase, however not on that of xylitol dehydrogenase. C. athensensis SB18 is therefore a potential xylitol producer from hemicellulosic hydrolysate due to its assimilation of such phenolic inhibitors. Copyright © 2012 Elsevier Ltd. All rights reserved.

Neuroprotective Properties of Compounds Extracted from Dianthus superbus L. against Glutamate-induced Cell Death in HT22 Cells.

Science.gov (United States)

Yun, Bo-Ra; Yang, Hye Jin; Weon, Jin Bae; Lee, Jiwoo; Eom, Min Rye; Ma, Choong Je

2016-01-01

Dianthus superbus L. has been used in Chinese herbal medicine as a diuretic and anti-inflammatory agent. In this study, we isolated ten bioactive compounds from D. superbus and evaluated their neuroprotective activity against glutamate-induced cell death in the hippocampal neuronal HT22 cells. New compound, (E)-methyl-4-hydroxy-4-(8a-methyl-3-oxodecahydronaphthalen-4a-yl) (1) and, nine known compounds, diosmetin-7-O (2'',6''-di-O-α-L-rhamnopyranosyl)-β-D-glucopyranoside (2), 4-hydroxy-3-methoxy-pentyl ester benzenepropanoic acid (3), vanillic acid (4), 4-hydroxy-benzeneacetic acid (5), 4-methoxybenzeneacetic acid (6), (E)-4-methoxycinnamic acid (7), 3-methoxy-4-hydroxyphenylethanol (8), hydroferulic acid (9), and methyl hydroferulate (10), were isolated by bioactivity-guided separation. Structures of the isolated compounds were identified on the basis of (1)H nuclear magnetic resonance (NMR), (13)C NMR, and two-dimensional NMR spectra, while their neuroprotective properties were evaluated by performing the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay. D. superbus extract had a neuroprotective effect and isolated 10 compounds. Among the compounds, compounds 5 and 6 effectively protected HT22 cells against glutamate toxicity. In conclusion, the extract of D. superbus and compounds isolated from it exhibited neuroprotective properties, suggesting therapeutic potential for applications in neurotoxic diseases. D. superbus extract significantly protected on glutamate-induced cell death in HT22 cellsNew compound, (E)-methyl-4-hydroxy-4-(8a-methyl-3-oxodecahydronaphthalen-4a-yl) (1) and, nine known compounds, diosmetin-7-O(2'',6''-di-O-α-L-rhamnopyranosyl)-β-D-glucopyranoside (2), 4-hydroxy-3-methoxy-pentyl ester benzenepropanoic acid (3), vanillic acid (4), 4-hydroxy-benzeneacetic acid (5), 4-methoxybenzeneacetic acid (6), (E)-4-methoxycinnamic acid (7), 3-methoxy-4-hydroxyphenylethanol (8), hydroferulic acid (9), and methyl hydroferulate (10

Synthesis and crystal structure of new uranyl selenite(IV)-selenate(VI) [C5H14N][(UO2)3(SeO4)4(HSeO3)(H2O)](H2SeO3)(HSeO4)

International Nuclear Information System (INIS)

Krivovichev, S.V.; Tananaev, I.G.; Myasoedov, B.F.; Kalenberg, V.

2006-01-01

Crystals of new uranyl selenite(IV)-selenate(VI) [C 5 H 14 N][(UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)](H 2 SeO 3 )(HSeO 4 ) are obtained by the method of evaporation from aqueous solutions. Compound has triclinic lattice, space group P1-bar, a=11.7068(9), b=14.8165(12), c=16.9766(15), α=73.899(6), β=76.221(7), γ=89.361(6) Deg, V=2743.0(4) A 3 , Z=2. Laminated complexes (UO 2 ) 3 (SeO 4 ) 4 (HSeO 3 )(H 2 O)] 3- are the basis of the structure. [HSe(VI)O 4 ] - , [H 2 Se(IV)O 3 ] complexes and protonated methylbutylamine cations are disposed between layers [ru

Enhanced thermoelectric performance with participation of F-electrons in β-Zn4Sb3

International Nuclear Information System (INIS)

Liu, Mian; Qin, Xiaoying; Liu, Changsong; Li, Xiyu; Yang, Xiuhui

2014-01-01

Highlights: • Find an effective route to enhance the thermoelectric figure of merit of β-Zn 4 Sb 3 . • Provide the corresponding theoretical predictions. • Investigated the effects of doping Ce and Pr in β-Zn 4 Sb 3 . -- Abstract: The effects of rare-earth element impurities Ce and Pr on the electronic structure and thermoelectric properties of β-Zn 4 Sb 3 were investigated by performing self-consistent ab initio electronic structure calculations within density functional theory and solving the Boltzmann transport equations within the relaxation time approximation. The results demonstrated that these rare-earth element impurities with f orbitals could introduce giant sharp resonant peaks in the density of states (DOS) near the host valence band maximum in energy. And these deliberately engineered DOS peaks result in a sharp increase of the room-temperature Seebeck coefficient and power factor from those of impurity-free system by a factor of 100 and 22, respectively. Additionally, with the simultaneous declining of carrier thermal conductivity, a potential 5-fold increase at least with Ce doping and more than 3 times increase with Pr doping in the thermoelectric figure of merit of β-Zn 4 Sb 3 at room temperature are achieved. The effective DOS restructuring strategy opens up new opportunities for thermoelectric power generation and waste heat recovery at large scale

Cs{sub 4}P{sub 2}Se{sub 10}: A new compound discovered with the application of solid-state and high temperature NMR

Energy Technology Data Exchange (ETDEWEB)

Gave, Matthew A; Canlas, Christian G [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Chung, In [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States); Iyer, Ratnasabapathy G [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Kanatzidis, Mercouri G [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States); Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States)], E-mail: m-kanatzidis@northwestern.edu; Weliky, David P. [Department of Chemistry, Michigan State University, East Lansing, MI 48824 (United States)], E-mail: weliky@chemistry.msu.edu

2007-10-15

The new compound Cs{sub 4}P{sub 2}Se{sub 10} was serendipitously produced in high purity during a high-temperature synthesis done in a nuclear magnetic resonance (NMR) spectrometer. {sup 31}P magic angle spinning (MAS) NMR of the products of the synthesis revealed that the dominant phosphorus-containing product had a chemical shift of -52.8 ppm that could not be assigned to any known compound. Deep reddish brown well-formed plate-like crystals were isolated from the NMR reaction ampoule and the structure was solved with X-ray diffraction. Cs{sub 4}P{sub 2}Se{sub 10} has the triclinic space group P-1 with a=7.3587(11) A, b=7.4546(11) A, c=10.1420(15) A, {alpha}=85.938(2){sup o}, {beta}=88.055(2){sup o}, and {gamma}=85.609(2){sup o} and contains the [P{sub 2}Se{sub 10}]{sup 4-} anion. To our knowledge, this is the first compound containing this anion that is composed of two tetrahedral (PSe{sub 4}) units connected by a diselenide linkage. It was also possible to form a glass by quenching the melt in ice water, and Cs{sub 4}P{sub 2}Se{sub 10} was recovered upon annealing. The static {sup 31}P NMR spectrum at 350 deg. C contained a single peak with a -35 ppm chemical shift and a {approx}7 ppm peak width. This study highlights the potential of solid-state and high-temperature NMR for aiding discovery of new compounds and for probing the species that exist at high temperature. - Graphical abstract: The new compound Cs{sub 4}P{sub 2}Se{sub 10} was discovered following a high-temperature in situ synthesis in the NMR spectrometer and the structure was determined by single-crystal X-ray diffraction. It contains the new [P{sub 2}Se{sub 10}]{sup 4-} anion.

Synthesis and crystal structure of hydrogen selenates K(HSeO4)(H2SeO4) and Cs(HSeO4)(H2SeO4)

International Nuclear Information System (INIS)

Troyanov, S.I.; Morozov, I.V.; Zakharov, M.A.; Kemnitz, E.

1999-01-01

Hydrogen selenates of the compositions K(HSeO 4 )(H 2 SeO 4 ) and Cs(HSeO 4 )(H 2 SeO 4 ) are synthesized by the reaction of alkali metal carbonates with an excess of the concentrated selenic acid. The X-ray diffraction study showed that both compounds are isostructural to the corresponding hydrogen sulfates. The difference in the systems of hydrogen bonding are caused by various combinations of the acceptor functions of the oxygen atoms in the HSeO 4 and H 2 SeO 4 groups

Effects of Sb-doping on the grain growth of Cu(In, Ga)Se2 thin films fabricated by means of single-target sputtering

International Nuclear Information System (INIS)

Zhang, Shu; Wu, Lu; Yue, Ruoyu; Yan, Zongkai; Zhan, Haoran; Xiang, Yong

2013-01-01

To investigate the effects of Sb doping on the kinetics of grain growth in Cu(In,Ga)Se 2 (CIGS) thin films during annealing, CIGS thin films were sputtered onto Mo coated substrates from a single CIGS alloy target, followed by chemical bath deposition of Sb 2 S 3 thin layers on top of CIGS layers and subsequent annealing at different temperatures for 30 min in Se vapors. X-ray diffraction results showed that CIGS thin films were obtained directly using the single-target sputtering method. After annealing, the In/Ga ratio in Sb-doped CIGS thin films remained stable compared to undoped film, possibly because Sb can promote the incorporation of Ga into CIGS. The grain growth in CIGS thin films was enhanced after Sb doping, exhibiting significantly larger grains after annealing at 400 °C or 450 °C compared to films without Sb. In particular, the effect was strikingly significant in grain growth across the film thickness, resulting in columnar grain structure in Sb-doped films. This grain growth improvement may be led by the diffusion of Sb from the front surface to the CIGS-Mo back interface, which promoted the mass transport process in CIGS thin films. - Highlights: ► Cu(In,Ga)Se 2 (CIGS) thin films made by sputtering from a single CIGS target. ► Chemical bath deposition used to introduce antimony into CIGS absorber layers. ► In/Ga ratio decreases in Sb-doped annealed films, comparatively to undoped films. ► Sb-doped CIGS films are superior to undoped films in terms of grain-growth kinetics

Hyperfine interactions in dilute Se doped Fe{sub x}Sb{sub 1−x} bulk alloy

Energy Technology Data Exchange (ETDEWEB)

Sarkar, Mitesh, E-mail: miteshsarkar-msu@yahoo.com; Agrawal, Naveen [The M. S. University of Baroda, Department of Physics (India); Chawda, Mukesh [Polytechnic, The M. S. University of Baroda, Department of Applied Physics (India)

2016-12-15

Hyperfine Interaction technique like Moessbauer spectroscopy is a very sensitive tool to study the local probe interactions in Iron doped alloys and compounds. We report here the Moessbauer study of the effect of Fe concentration variations in dilute magnetic semiconducting Se{sub 0.004}Fe{sub x}Sb{sub 1−x} alloys for x = 0.002, 0.004 and 0.008. The materials were characterized using X-ray diffraction technique (XRD), Fourier Transform Infra-red spectroscopy (FTIR), Neutron depolarization and Moessbauer spectroscopy. The FTIR result shows the semiconducting behavior of the alloys with band gap of 0.18 eV. From Moessbauer spectroscopy two magnetic sites (A and B) were observed. The value of hyperfine magnetic fields (HMF) of ∼ 308 kOe (site A) and 270 kOe (site B) was constant with increase in Fe concentration. A nonmagnetic interaction was also observed with quadrupole splitting (QS) of 1.26 mm/sec (site C) for x = 0.004 and x = 0.008. The Neutron depolarization studies indicate that the clusters of Fe or Fe based compounds having net magnetic moments with a size greater than 100 Å is absent.

High quality InAsSb grown on InP substrates using AlSb/AlAsSb buffer layers

International Nuclear Information System (INIS)

Wu, B.-R.; Liao, C.; Cheng, K. Y.

2008-01-01

High quality InAsSb grown on semi-insulating InP substrates by molecular beam epitaxy was achieved using AlSb/AlAsSb structure as the buffer layer. A 1000 A InAsSb layer grown on top of 1 μm AlSb/AlAsSb buffer layer showed a room temperature electron mobility of ∼12 000 cm 2 /V s. High structural quality and low misfit defect density were also demonstrated in the InAsSb layer. This novel AlSb/AlAsSb buffer layer structure with the AlAsSb layer lattice matched to InP substrates could enhance the performance of optoelectronic devices utilizing 6.1 A family of compound semiconductor alloys

Thermoelectric and Transport Properties of N-Type Bi{sub 2−x}Sb{sub x}Te{sub 3−y}Se{sub y} Solid Solutions

Energy Technology Data Exchange (ETDEWEB)

Eum, A-Young; Kim, Il-Ho [Korea National University of Transportation, Chungju (Korea, Republic of)

2017-03-15

Bi{sub 2−x}Sb{sub x}Te{sub 3−y}Se{sub y} (x = 0.1, 0.2 and y = 0.15, 0.3) solid solutions were prepared using encapsulated melting and hot pressing. The lattice constants decreased with increases in the Sb and the Se contents, which revealed the successful formation of solid solutions. The relative densities of the hot-pressed specimens were 95 - 98%. All specimens exhibited n-type conduction at temperatures from 323 K to 523 K, and the electrical conductivity slightly decreased with increasing temperature. With an increase in the Se content, the Seebeck coefficient increased while the electrical and the thermal conductivities decreased; thus, the dimensionless figure of merit could be improved. The maximum dimensionless figure of merit ZT{sub max} = 0.89 was obtained at 423 K for Bi{sub 1.8}Sb{sub 0.2}Te{sub 2.7}Se{sub 0.3}. An increase in the Sb content resulted in a decrease in the lattice thermal conductivity because of an increase in alloy scattering, but its effect on the electrical properties was not superior to the effect of Se substitution. Therefore, Sb substitution could effectively control the thermal properties while Se substitution could effectively control the electrical properties.

Copper interactions in TlCu7S4 and TlCu7Se4

International Nuclear Information System (INIS)

Noren, L.; Delaplane, R.G.; Berger, R.

1999-01-01

Complete text of publication follows. The copper chalcogenides ACu 7 S 4 (A=NH 4 + , Tl + , Rb + ) are quasi-one-dimensional metals at ambient and higher temperatures which is due to the high mobility of copper in these structures. TlCu 7 S 4 and TlCu 7 Se 4 are isostructural compounds, space group I4/m, which can be described on the basis of a TlX 8 cube with two different Cu sites, Cu(1) and Cu(2). Cu(2)-Cu(2) zigzag chains run along the c axis with only 3/4 occupation of the Cu(2) sites. However, these two compounds differ in behaviour on cooling. The sulphide shows a polymorphic first-order transition to the CsAg 7 S 4 type (P4/n) owing to ordering of the vacancies in the Cu(2)-Cu(2) chains. In order to study the nature of the Cu(2) order/disorder in the two title compounds, a series of neutron diffraction measurements (both Bragg and diffuse scattering) were made at several temperatures from 40 to 713 K on the instrument SLAD at Studsvik. The structure at each temperature was modelled using RMC techniques. The resulting configuration show that as the temperature increases, there is a marked increase in the mobility of the Cu atoms in the Cu(2)-Cu(2) chains for TlCu 7 S 4 but not for TlCu 7 Se 4 . This is due to the initial difference in the Cu(2)-Cu(2) distances, only 2.2A for the thiocuprate, but 2.7A in the selenocuprate which explains the relative ease for Cu(2) ordering in the latter case. (author)

CORRIGENDUM First principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects First principles study of crystalline and amorphous Ge2Sb2Te5 and the effects of stoichiometric defects

Science.gov (United States)

Caravati, S.; Bernasconi, M.; Kühne, T. D.; Krack, M.; Parrinello, M.

2010-10-01

The distributions of coordination numbers reported in the insets of figure 7 actually refer to a bonding cutoff of 3.2 Å for all pairs of atoms. The distributions of coordination numbers referred to in the paper with bonding cutoff equal to 3.2 Å for all pairs but Sb-Te for which the bonding cutoff was set to the outer edge of the pair correlation function of c-GST (3.4 Å at 300 K) are given below for the three compounds. figure 1 Figure 7. Distribution of coordination numbers of different species obtained by integration of the partial pair correlation functions for (from left to right) Ge2Sb2Te5, Ge2Sb1.8Te5 and Ge2.2Sb2Te5.

Improvement of reliability and speed of phase change memory devices with N7.9(Ge46.9Bi7.2Te45.9) films

Science.gov (United States)

Park, J. H.; Kim, S.-W.; Kim, J. H.; Ko, D.-H.; Wu, Z.; Cho, S. L.; Ahn, D.; Ahn, D. H.; Lee, J. M.; Nam, S. W.

2015-08-01

In this study, we propose a nitrogen-incorporated GeBiTe ternary phase of N7.9(Ge46.9Bi7.2Te45.9) as a phase change material for reliable PCM (Phase Change Memory) with high speed operation. We found that the N7.9(Ge46.9Bi7.2Te45.9) film shows the resistance value of 40 kΩ after annealing at 440oC for 10 minutes, which is much higher than the value of 3.4 kΩ in the case of conventional N7.0(Ge22.0Sb22.0Te56.0) films. A set operation time of 14 nsec was achieved in the devices due to the increased probability of the nucleation by the addition of the elemental Bi. The long data retention time of 10 years at 85oC on the base of 1% failure was obtained as the result of higher activation energy of 2.52 eV for the crystallization compared to the case of N7.0(Ge22.0Sb22.0Te56.0) film, in which the activation energy is 2.1 eV. In addition, a reset current reduction of 27% and longer cycles of endurance as much as 2 order of magnitude compared to the case of N7.0(Ge22.0Sb22.0Te56.0) were observed at a set operation time of 14 nsec. Our results show that N7.9(Ge46.9Bi7.2Te45.9) is highly promising for use as a phase change material in reliable PCMs with high performance and also in forthcoming storage class memory applications, too.

Improvement of reliability and speed of phase change memory devices with N7.9(Ge46.9Bi7.2Te45.9 films

Directory of Open Access Journals (Sweden)

J. H. Park

2015-08-01

Full Text Available In this study, we propose a nitrogen-incorporated GeBiTe ternary phase of N7.9(Ge46.9Bi7.2Te45.9 as a phase change material for reliable PCM (Phase Change Memory with high speed operation. We found that the N7.9(Ge46.9Bi7.2Te45.9 film shows the resistance value of 40 kΩ after annealing at 440oC for 10 minutes, which is much higher than the value of 3.4 kΩ in the case of conventional N7.0(Ge22.0Sb22.0Te56.0 films. A set operation time of 14 nsec was achieved in the devices due to the increased probability of the nucleation by the addition of the elemental Bi. The long data retention time of 10 years at 85oC on the base of 1% failure was obtained as the result of higher activation energy of 2.52 eV for the crystallization compared to the case of N7.0(Ge22.0Sb22.0Te56.0 film, in which the activation energy is 2.1 eV. In addition, a reset current reduction of 27% and longer cycles of endurance as much as 2 order of magnitude compared to the case of N7.0(Ge22.0Sb22.0Te56.0 were observed at a set operation time of 14 nsec. Our results show that N7.9(Ge46.9Bi7.2Te45.9 is highly promising for use as a phase change material in reliable PCMs with high performance and also in forthcoming storage class memory applications, too.

The interplay of microstructure and magnetism in La{sub 3}Ni{sub 2}SbO{sub 9}

Energy Technology Data Exchange (ETDEWEB)

Battle, Peter D., E-mail: peter.battle@chem.ox.ac.uk [Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford, OX1 3QR (United Kingdom); Avdeev, Maxim [Bragg Institute, Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234 (Australia); Hadermann, Joke [EMAT, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp (Belgium)

2014-12-15

La{sub 3}Ni{sub 2}SbO{sub 9} adopts a perovskite-related structure in which the six-coordinate cation sites are occupied alternately by Ni{sup 2+} and a disordered arrangement of Ni{sup 2+}/Sb{sup 5+}. A polycrystalline sample has been studied by neutron diffraction in applied magnetic fields of 0≤H/kOe≤50 at 5 K. In 0 kOe, weak magnetic Bragg scattering consistent with the adoption of a G-type ferrimagnetic structure is observed; the ordered component of the magnetic moment was found to be 0.89(7) µ{sub B} per Ni{sup 2+} cation. This increased to 1.60(3) µ{sub B} in a field of 50 kOe. Transmission electron microscopy revealed variations in the Ni:Sb ratio across crystallites of the sample. It is proposed that these composition variations disrupt the magnetic superexchange interactions within the compound, leading to domain formation and a reduced average moment. The application of a magnetic field aligns the magnetisation vectors across the crystal and the average moment measured by neutron diffraction increases accordingly. The role played by variations in the local chemical composition in determining the magnetic properties invites comparison with the behaviour of relaxor ferroelectrics. - Graphical abstract: Composition variations across a crystal of La3Ni2SbO9 result in anomalous magnetic behavior. - Highlights: • Ordered magnetic moment of Ni{sup 2+} increases in an applied magnetic field. • Composition variations detected by electron microscopy. • Increase in magnetic moment can be explained by presence of composition variations.

Magnetic and structural properties of the magnetic shape memory compound Ni2Mn1.48Sb0.52

International Nuclear Information System (INIS)

Brown, P J; Gandy, A P; Neumann, K U; Sheikh, A; Ziebeck, K R A; Ishida, K; Oikawa, K; Ito, W; Kainuma, R; Kanomata, T; Ouladdiaf, B

2010-01-01

Magnetization and high resolution neutron powder diffraction measurements on the magnetic shape memory compound Ni 2 Mn 1.48 Sb 0.52 have confirmed that it is ferromagnetic below 350 K and undergoes a structural phase transition at T M ∼310 K. The high temperature phase has the cubic L2 1 structure with a = 5.958 A, with the excess manganese atoms occupying the 4(b) Sb sites. In the cubic phase above ∼310 K the manganese moments are ferromagnetically aligned. The magnetic moment at the 4(a) site is 1.57(12) μ B and it is almost zero (0.15(9) μ B ) at the 4(b) site. The low temperature orthorhombic phase which is only fully established below 50 K has the space group Pmma with a cell related to the cubic one by a Bain transformation a orth = (a cub + b cub )/2; b orth = c cub and c orth = (a cub - b cub ). The change in cell volume is ∼2.5%. The spontaneous magnetization of samples cooled in fields less than 0.5 T decreases at temperatures below T M and at 2 K the magnetic moment per formula unit in fields up to 5.5 T is 2.01(5) μ B . Neutron diffraction patterns obtained below ∼132 K gave evidence for a weak incommensurate magnetic modulation with propagation vector (2/3, 1/3, 0).

Preparation and characterization of Sb2Se3 devices for memory applications

Science.gov (United States)

Shylashree, N.; Uma B., V.; Dhanush, S.; Abachi, Sagar; Nisarga, A.; Aashith, K.; Sangeetha B., G.

2018-05-01

In this paper, A phase change material of Sb2Se3 was proposed for non volatile memory application. The thin film device preparation and characterization were carried out. The deposition method used was vapor evaporation technique and a thickness of 180nm was deposited. The switching between the SET and RESET state is shown by the I-V characterization. The change of phase was studied using R-V characterization. Different fundamental modes were also identified using Raman spectroscopy.

Pressure-induced valence and structure change in some anti-Th3P4 structure rare earth compounds

International Nuclear Information System (INIS)

Werner, A.; Hochheimer, H.D.; Jayaraman, A.; Bucher, E.

1981-01-01

The anti-Th 3 P 4 structure compounds Yb 4 Bi 3 and Yb 4 Sb 3 have been investigated to 350 kbar by high pressure X-ray diffraction, using the diamond anvil cell. From the P-V data it is found that Yb 4 Bi 3 and Yb 4 Sb 3 are much more compressible, compared to Sm 4 Bi 3 before the valence transition. This suggests that a continuous change in the valence state of Yb takes place with pressure in the two compounds and that they may be in the mixed valent state already at ambient pressure. The ''collapsed'' anti-Th 3 P 4 structure becomes unstable in Yb 4 Bi 3 and Yb 4 Sb 3 and new lines appear at high pressure, that fit the NaCl structure. The latter structure change seems to occur also in the electronically collapsed Sm 4 Bi 3 . The results are presented and discussed. (Auth.)

Long-range order in InAsSb

Science.gov (United States)

Jen, H. R.; Ma, K. Y.; Stringfellow, G. B.

1989-03-01

Results are presented of transmission electron diffraction (TED) observations, demonstrating, for the first time, a CuPt-type ordering in InAs(1-x)Sb(x) alloys, over a wide range of x values (from x = 0.22 to 0.88). The InAsSb alloys were prepared by OMVPE on (001) oriented undoped InSb or InAs substrates. The ordering-induced spots on the TED patterns show the highest intensity for x of about 0.5 and the lowest intensity toward each binary end compound. Only two of the four variants are formed during growth. In some areas, the degree of order for these two variants, 1/2(-1 1 1) and 1/2(1 -1 1), is equal, and in other areas, one variant dominates.

Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface

Science.gov (United States)

Zhang, Haijun; Liu, Chao-Xing; Qi, Xiao-Liang; Dai, Xi; Fang, Zhong; Zhang, Shou-Cheng

2009-06-01

Topological insulators are new states of quantum matter in which surface states residing in the bulk insulating gap of such systems are protected by time-reversal symmetry. The study of such states was originally inspired by the robustness to scattering of conducting edge states in quantum Hall systems. Recently, such analogies have resulted in the discovery of topologically protected states in two-dimensional and three-dimensional band insulators with large spin-orbit coupling. So far, the only known three-dimensional topological insulator is BixSb1-x, which is an alloy with complex surface states. Here, we present the results of first-principles electronic structure calculations of the layered, stoichiometric crystals Sb2Te3, Sb2Se3, Bi2Te3 and Bi2Se3. Our calculations predict that Sb2Te3, Bi2Te3 and Bi2Se3 are topological insulators, whereas Sb2Se3 is not. These topological insulators have robust and simple surface states consisting of a single Dirac cone at the Γ point. In addition, we predict that Bi2Se3 has a topologically non-trivial energy gap of 0.3eV, which is larger than the energy scale of room temperature. We further present a simple and unified continuum model that captures the salient topological features of this class of materials.

“Pesting”-like oxidation phenomenon of p-type filled skutterudite Ce{sub 0.9}Fe{sub 3}CoSb{sub 12}

Energy Technology Data Exchange (ETDEWEB)

Qiu, Pengfei [State Key Laboratory of High Performance Ceramic and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 DingXi Road, Shanghai 200050 (China); Xia, Xugui; Huang, Xiangyang; Gu, Ming [CAS Key Laboratory of Materials for Energy Conversion, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 DingXi Road, Shanghai 200050 (China); Qiu, Yuting [State Key Laboratory of High Performance Ceramic and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 DingXi Road, Shanghai 200050 (China); Chen, Lidong, E-mail: chenlidong@mail.sic.ac.cn [State Key Laboratory of High Performance Ceramic and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 DingXi Road, Shanghai 200050 (China)

2014-11-05

Highlights: • Ce{sub 0.9}Fe{sub 3}Co{sub 1}Sb{sub 12} exhibits “pesting”-like oxidation phenomenon at high temperature. • The highest oxidation rate of Ce{sub 0.9}Fe{sub 3}Co{sub 1}Sb{sub 12} appears around 800 K. • Severe periodically oxide layer peeling-off behavior is observed around 800 K. • The co-existence of Fe and Co is responsible for the poor oxidation resistance. - Abstract: Oxidation behavior of p-type filled skutterudite Ce{sub 0.9}Fe{sub 3}CoSb{sub 12} in air was investigated and the oxidation mechanism was discussed in this study. Ce{sub 0.9}Fe{sub 3}CoSb{sub 12} exhibits interesting “pesting”-like oxidation phenomenon around 800 K. The bulk sample completely disintegrates into a crowd of plate-like particles under this temperature range after only 24 h exposure in air. However, this abnormal oxidation phenomenon is not observed at temperature below 750 K or above 850 K. This result is consistent with the thermogravimetry and derivative thermogravimetry measurements which show that the oxidation rate for Ce{sub 0.9}Fe{sub 3}CoSb{sub 12} around 800 K is the highest among 650–900 K. Microstructure observations suggest that this “pesting”-like oxidation is related with the severe periodically oxide layer peeling-off behavior around 800 K, which makes the Ce{sub 0.9}Fe{sub 3}CoSb{sub 12} samples are easy to be oxidized because the fresh substrate surface is always exposed to high concentration oxygen atmosphere. X-ray diffraction and X-ray photoelectron spectroscopy measurements indicated that in the oxide scale the direct contact of Fe{sup 3+}-oxide and CoSb{sub 2}O{sub 4} which possess different formation/growth rate and volume expansion coefficient should be responsible for this peculiar oxide layer peeling-off behavior around 800 K. This work can serve as an important reference for the designation of M{sub y}Fe{sub 4−x}Co{sub x}Sb{sub 12}-based skutterudite thermoelectric device.

Detailed DFT studies of the electronic structure and optical properties of KBaMSe{sub 3} (M = As, Sb)

Energy Technology Data Exchange (ETDEWEB)

Azam, Sikander; Khan, Saleem Ayaz; Khan, Wilayat [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Muhammad, Saleh; Udin, Haleem [Materials Modeling Lab, Department of Physics, Hazara University, Mansehra (Pakistan); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (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); Shah, Fahad Ali [Materials Modeling Lab, Department of Physics, Hazara University, Mansehra (Pakistan); Minar, Jan [New Technologies – Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic); Ahmed, W.K. [ERU, College of Engineering, United Arab Emirates University, Al Ain (United Arab Emirates)

2015-09-25

Highlights: • The compounds are studied by FP-LAPW method within LDA, GGA, EV-GGA approximations. • All the compounds show indirect band gap nature. • Bonding nature is mixed covalent and ionic. • High absorption peaks and reflectivity ensures there utility in optoelectronic devices. - Abstract: Bonding nature as well as the electronic band structure, electronic charge density and optical properties of KBaMSe{sub 3} (M = As, Sb) compounds have been calculated using a full-potential augmented plane wave (FP-LAPW) method within the density functional theory. The exchange–correlation potential was handled with LDA and PBE-GGA approximations. Moreover, the Engel–Vosko generalized gradient approximation (EV-GGA) and the modified Beck–Johnson potential (mBJ) were also applied to improve the electronic band structure calculations. The study of band structure shows that KBaAsSe{sub 3}/KBaSbSe{sub 3} compounds have an indirect band gap of 2.08/2.10 eV which are in close agreement with the experimental data. The bonding nature has been studied as well using the electronic charge density (ECD) contour in the (1 0 1) crystallographic plane. It has been revealed that As/Sb–O atoms forms a strong covalent, while Ba–Se atoms form weak covalent bonding and the ionic bonding is mainly found between K and Ba atoms. Moreover, the complex dielectric function, absorption coefficient, refractive index, energy-loss spectrum and reflectivity have been estimated. From the reflectivity spectra, we found that KBaAsSe{sub 3} compound shows greater reflectivity than KBaSbSe{sub 3}, which means that KBaAsSe{sub 3} compound can be used as shielding material in visible and also in ultra violet region.

Ga-Ga bonding and tunnel framework in the new Zintl phase Ba{sub 3}Ga{sub 4}Sb{sub 5}

Energy Technology Data Exchange (ETDEWEB)

Park, S -M; Kim, S -J; Kanatzidis, M G

2003-11-01

A new Zintl phase Ba{sub 3}Ga{sub 4}Sb{sub 5} was obtained from the reaction of Ba and Sb in excess Ga flux at 1000 deg. C, and its structure was determined with single-crystal X-ray diffraction methods. It crystallizes in the orthorhombic space group Pnma (No. 62) with a=13.248(3) A, b=4.5085(9) A, c=24.374(5) A and Z=4. Ba{sub 3}Ga{sub 4}Sb{sub 5} has a three-dimensional [Ga{sub 4}Sb{sub 5}]{sup 6-} framework featuring large tunnels running along the b-axis and accommodating the Ba ions. The structure also has small tube-like tunnels of pentagonal and rhombic cross-sections. The structure contains ethane-like dimeric Sb{sub 3}Ga-GaSb{sub 3} units and GaSb{sub 4} tetrahedra that are connected to form 12- and 14-membered tunnels. Band structure calculations confirm that the material is a semiconductor and indicate that the structure is stabilized by strong Ga-Ga covalent bonding interactions.

Influence of Element Substitution on Corrosion Behavior of Bi2Te3-Based Compounds

Science.gov (United States)

Kohri, Hitoshi; Yagasaki, Takayoshi

2018-02-01

Atmospheric water may condense on the surface of Bi2Te3-based compounds constituting the Peltier module, depending on the operating environment used. In the stage of disposal, Bi2Te3-based compounds may come into contact with water in waste disposal sites. There are very few publications about the influence of condensed water on Peltier modules. Bi2Te3-Sb2Te3 or Bi2Te3-Bi2Se3 pseudo binary system compounds are used as p-type material or n-type material, respectively. The lattice distortion will be induced in the crystal of Bi2Te3-based compounds by element substitution due to the reduction in their thermal conductivity. However, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds remains unclear. In this study, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds with practical compositions has been investigated. Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 was prepared by the vertical Bridgman method. The electrochemical properties at room temperature were evaluated by cyclic voltammetry in a standard three-electrode cell. The working electrolyte was a naturally aerated 0.6 or 3.0 mass% NaCl solution. From the tendency for corrosion potential for all the samples, the corrosion sensitivity of ternary compounds was slightly higher than that of binary compounds. From the trend of current density, it was found that Bi0.5Sb1.5Te3 had a corrosion resistance intermediate between Bi2Te3 and Sb2Te3. On the other hand, corrosion resistance was affected despite a small amount of Se substitution, and the corrosion resistance of Bi2Te2.85Se0.15 was close to or lower than that of Bi2Se3. From the observation results of the corrosion products, the trends of morphology and composition of corrosion products for Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 were consistent with those of Sb2Te3 or Bi2Se3, respectively. From the results of x-ray photoelectron spectroscopy for the electrolyte after testing, the possibility that a

Influence of Element Substitution on Corrosion Behavior of Bi2Te3-Based Compounds

Science.gov (United States)

Kohri, Hitoshi; Yagasaki, Takayoshi

2018-06-01

Atmospheric water may condense on the surface of Bi2Te3-based compounds constituting the Peltier module, depending on the operating environment used. In the stage of disposal, Bi2Te3-based compounds may come into contact with water in waste disposal sites. There are very few publications about the influence of condensed water on Peltier modules. Bi2Te3-Sb2Te3 or Bi2Te3-Bi2Se3 pseudo binary system compounds are used as p-type material or n-type material, respectively. The lattice distortion will be induced in the crystal of Bi2Te3-based compounds by element substitution due to the reduction in their thermal conductivity. However, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds remains unclear. In this study, the influence of element substitution on the corrosion behavior of Bi2Te3-based compounds with practical compositions has been investigated. Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 was prepared by the vertical Bridgman method. The electrochemical properties at room temperature were evaluated by cyclic voltammetry in a standard three-electrode cell. The working electrolyte was a naturally aerated 0.6 or 3.0 mass% NaCl solution. From the tendency for corrosion potential for all the samples, the corrosion sensitivity of ternary compounds was slightly higher than that of binary compounds. From the trend of current density, it was found that Bi0.5Sb1.5Te3 had a corrosion resistance intermediate between Bi2Te3 and Sb2Te3. On the other hand, corrosion resistance was affected despite a small amount of Se substitution, and the corrosion resistance of Bi2Te2.85Se0.15 was close to or lower than that of Bi2Se3. From the observation results of the corrosion products, the trends of morphology and composition of corrosion products for Bi0.5Sb1.5Te3 or Bi2Te2.85Se0.15 were consistent with those of Sb2Te3 or Bi2Se3, respectively. From the results of x-ray photoelectron spectroscopy for the electrolyte after testing, the possibility that a

Resonance spin memory in low-energy gamma-ray spectra from Sb, Tb, Ho and Ta odd-odd compound nuclei

International Nuclear Information System (INIS)

Olejniczak, U.; Gundorin, N.A.; Pikelner, L.B.; Serov, D.G.; Przytula, M.

2002-01-01

The low-energy gamma-ray spectra from neutron resonance capture with natural samples of Sb, Tb, Ho and Ta were measured using a HPGe detector at the IBR-30 pulsed reactor (JINR, Dubna). The resonance spin memory effect in the spectra from the odd-odd compound nuclei of 122 Sb, 160 Tb and 166 Ho was found to be quite distinct. For the 182 Ta compound nucleus it proved to be rather weak

Cationic Site-Preference in the Yb14-xCaxAlSb11 (4.81 ≤ x ≤ 10.57 Series: Theoretical and Experimental Studies

Directory of Open Access Journals (Sweden)

Gnu Nam

2016-07-01

Full Text Available Four quaternary Zintl phases with mixed-cations in the Yb14-xCaxAlSb11 (4.81 ≤ x ≤ 10.57 series have been synthesized by using the arc-melting and the Sn metal-flux reaction methods, and the isotypic crystal structures of the title compounds have been characterized by both powder and single-crystal X-ray diffraction (PXRD and SXRD analyses. The overall crystal structure adopting the Ca14AlSb11-type can be described as a pack of four different types of the spiral-shaped one-dimensional octahedra chains with various turning radii, each of which is formed by the distorted ((Yb/CaSb6 octahedra. Four symmetrically-independent cationic sites contain mixed occupations of Yb2+ and Ca2+ with different mixing ratios and display a particular site preference by two cationic elements. Two hypothetical structural models of Yb4Ca10AlSb11 with different cationic arrangements were designed and exploited to study the details of site and bond energies. QVAL values provided the rationale for the observed site preference based on the electronegativity of each atom. Density of states (DOS curves indicated a semiconducting property of the title compounds, and crystal orbital Hamilton population (COHP plots explained individual chemical bonding between components. Thermal conductivity measurement was performed for Yb8.42(4Ca5.58AlSb11, and the result was compared to compounds without mixed cations.

Thermoelectric properties of In{sub 0.2}Co{sub 4}Sb{sub 12} skutterudites with embedded PbTe or ZnO nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Chubilleau, C.; Lenoir, B.; Candolfi, C.; Masschelein, P. [Université de Lorraine, CNRS, UMR 7198, Institut Jean Lamour, Parc de Saurupt, 54011 Nancy (France); Dauscher, A., E-mail: anne.dauscher@univ-lorraine.fr [Université de Lorraine, CNRS, UMR 7198, Institut Jean Lamour, Parc de Saurupt, 54011 Nancy (France); Guilmeau, E. [Laboratoire CRISMAT, UMR 6508, 6 boulevard Maréchal Juin, 14050 Caen Cedex (France); Godart, C. [ICMPE-CMTR, CNRS-UMR 7182, 2-8 rue H. Dunant, 94320 Thiais (France)

2014-03-15

Highlights: • Fabrication of nanostructured skutterudites ZnO or PbTe/In{sub 0.2}Co{sub 4}Sb{sub 12.} • Thermal conductivity modeling accounts for experimental results. • Greater lattice thermal conductivity decrease in In{sub 0.2}Co{sub 4}Sb{sub 12} than in CoSb{sub 3}. • A max ZT of 1.05 is obtained at 700 K in a 2 wt% ZnO-containing sample. -- Abstract: Transport properties of the skutterudite compound In{sub 0.2}Co{sub 4}Sb{sub 12} containing ZnO or PbTe nano-sized particles (2–12 wt%) were investigated by means of electrical resistivity, thermopower and thermal conductivity between 5 and 800 K. The composite powders were prepared by freeze-drying the nanoparticles with micron-sized In{sub 0.2}Co{sub 4}Sb{sub 12} powders. Densification was achieved by spark plasma sintering. All composites were characterized by X-ray powder diffraction and scanning electron microscopy. All the transport coefficients show similar temperature dependences suggesting little influence of the nature, semiconducting or insulating, of the nanoparticles. Both the electrical and the thermal conductivities decrease with increasing the PbTe or ZnO content. The impact of ZnO and PbTe on the thermal conductivity was modelled based on the Debye model taking into account a relaxation time constant reflecting phonon scattering by spherical nanoparticles. A maximum dimensionless figure of merit ZT of 1.05 at 700 K was achieved in a sample containing 2 wt% ZnO, a value quite similar to that of the reference In{sub 0.2}Co{sub 4}Sb{sub 12} compound.

Magnetic properties of CeyFe4-xNixSb12

International Nuclear Information System (INIS)

Viennois, R.; Ravot, D.; Tedenac, J.C.; Charar, S.; Mauger, Alain

2005-01-01

The structural and magnetic properties of the metallic skutterudite CeFe 4 Sb 12 have been investigated, with those of Ce y Fe 4-x Ni x Sb z with compositions approaching the relations y=(4-2x)/3, z=12 for which the materials are semiconductors. The large and temperature-dependent contribution of Fe to the magnetic susceptibility of CeFe 4 Sb 12 has been isolated from the Ce contribution, which makes possible a quantitative analysis of the Kondo lattice behavior. In CeFe 4 Sb 12 the Wilson-Sommerfeld ratio is modified by a factor two with respect to former analyses where the magnetic contribution of Fe had been neglected. The main effect of the reduction of the free carrier (hole) concentration in Ce y Fe 4 Sb 12 is to suppress the Kondo effect and the Fe contribution to the magnetic susceptibility. The samples with theoretical hole concentration per unit cell p*=z-8-3y-2x smaller than 0.5 behave like semiconductors in which the exchange between localized Ce 3+ spins is negligible, and are most promising for a potential use as thermoelements

Crystal structure and magnetic properties of Tb6FeSb2

International Nuclear Information System (INIS)

Cai Gemei; Zhang Jiliang; He Wei; Qin Pingli; Zeng Lingmin

2006-01-01

The crystal structure and magnetic properties of Tb 6 FeSb 2 has been investigated for the first time. The compound crystallizes in the hexagonal, space group P6-bar 2m (No. 189) with the Ho 6 FeSb 2 structure type and lattice parameters a=8.1942(5)A, c=4.1758(3)A, z=1 and D calc =8.564g/cm 3 . Its magnetic properties were measured between 85 and 420K. The Curie temperature T c =256K was obtained using the method of intersecting tangents, and the effective paramagnetic moment was μ eff =9.32μ B per Tb atom

Electrochemical studies of CNT/Si–SnSb nanoparticles for lithium ion batteries

Energy Technology Data Exchange (ETDEWEB)

Nithyadharseni, P. [Department of Physics, Bannari Amman Institute of Technology, Sathyamangalam 638402 (India); Department of Physics, Advanced Batteries Lab, National University of Singapore, 117542 (Singapore); Reddy, M.V., E-mail: phymvvr@nus.edu.sg [Department of Physics, Advanced Batteries Lab, National University of Singapore, 117542 (Singapore); Nalini, B., E-mail: lalin99@rediffmail.com [Department of Physics, Avinashilingam University for Women, Coimbatore 641043 (India); Ravindran, T.R. [Centre for Research in Nanotechnology, Karunya University, Coimbatore 641114 (India); Pillai, B.C.; Kalpana, M. [Indira Gandhi Centre for Atomic Research (IGCAR), Kalpakkam 603102 (India); Chowdari, B.V.R. [Department of Physics, Advanced Batteries Lab, National University of Singapore, 117542 (Singapore)

2015-10-15

Highlights: • Si added SnSb and CNT exhibits very low particle size of below 30 nm • A strong PL quenching due to the addition of Si to SnSb. • Electrochemical studies show CNT added SnSb shows good capacity retention. - Abstract: Nano-structured SnSb, SnSb–CNT, Si–SnSb and Si–SnSb–CNT alloys were synthesized from metal chlorides of Sn, Sb and Si via reductive co-precipitation technique using NaBH{sub 4} as reducing agent. The as prepared compounds were characterized by various techniques such as X-ray diffraction (XRD), scanning electron microscope (SEM), Raman, Fourier transform infra-red (FTIR) and photoluminescence (PL) spectroscopy. The electrochemical performances of the compounds were characterized by galvanostatic cycling (GC) and cyclic voltammetry (CV). The Si–SnSb–CNT compound shows a high reversible capacity of 1200 mAh g{sup −1}. However, the rapid capacity fading was observed during cycling. In contrast, SnSb–CNT compound showed a high reversible capacity of 568 mAh g{sup −1} at 30th cycles with good cycling stability. The improved reversible capacity and cyclic performance of the SnSb–CNT compound could be attributed to the nanosacle dimension of SnSb particles and the structural advantage of CNTs.

Electronic and Transport Properties of LaNi4Sb12 Skutterudite: Modified Becke-Johnson Approach

Science.gov (United States)

Bhat, Tahir Mohiuddin; Singh, Srishti; Gupta, Dinesh C.

2018-05-01

We carried out an ab initio study of structural, electronic, thermodynamic, and thermoelectric properties of the lanthanum-filled skutterudite, LaNi4Sb12. Generalized gradient approximation and modified Becke-Johnson potentials were employed for the exchange-correlation potential. The electronic structure calculations display the metallic behavior of the compound. The alloy offers low lattice thermal conductivity along with a high Seebeck coefficient with a value of - 158 (μVK-1) at room temperature. The effect of high pressure and temperature on thermal properties like thermal expansion coefficient, heat capacity, and Grüneisen parameter are also investigated by means of a quasi-harmonic Debye model. The large Seebeck coefficient and high power factor exhibited by LaNi4Sb12 make it an attractive candidate for thermoelectric materials.

Specific features of band structure and optical anisotropy of Cu{sub 2}CdGeSe{sub 4} quaternary compounds

Energy Technology Data Exchange (ETDEWEB)

Brik, M.G., E-mail: brik@fi.tartu.ee [College of Mathematics and Physics, Chongqing University of Posts and Telecommunications, Chongqing 400065 (China); Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Institute of Physics, Jan Dlugosz University, Armii Krajowej 13/15, PL-42200 Czestochowa (Poland); Parasyuk, O.V. [Department of Chemistry, Eastern European National University, Voli 13, Lutsk 43025 (Ukraine); Myronchuk, G.L. [Department of Physics, Eastern European National University, Voli 13, Lutsk 43025 (Ukraine); Kityk, I.V. [Institute of Materials Science and Engineering, Technical University of Czestochowa, Al. Armii Krajowej 19, 42-200 Czestochowa (Poland)

2014-09-15

Complex theoretical and experimental studies of the band structure and optical functions of a new Cu{sub 2}CdGeSe{sub 4} quaternary crystal are reported. The benchmark band structure calculations were performed using the first-principles methods. As a result, the structural, electronic, optical and elastic properties of Cu{sub 2}CdGeSe{sub 4} were calculated in the general gradient approximation (GGA) and local density approximation (LDA). The calculated dielectric function and optical absorption spectra exhibit some anisotropic behavior. Detailed analysis of the band energy dispersion and effective space charge density helped in establishing the origin of the band structure anisotropy. All calculated properties are compared with the experimental data. An additional comparison with a similar crystal of Cu{sub 2}CdGeSe{sub 4} allowed to reveal the role played by the anions (S or Se) in formation of the optical properties of these two materials. - Highlights: • The structural, electronic, optical properties of Cu{sub 2}CdGeSe{sub 4} were calculated. • Pressure effects on these properties were modeled. • Comparison with a similar compound of Cu{sub 2}CdGeS{sub 4} was performed.

Large magnetoresistance and Fermi surface study of Sb2Se2Te single crystal

Science.gov (United States)

Shrestha, K.; Marinova, V.; Graf, D.; Lorenz, B.; Chu, C. W.

2017-09-01

We have studied the magnetotransport properties of a Sb2Se2Te single crystal. Magnetoresistance (MR) is maximum when the magnetic field is perpendicular to the sample surface and reaches a value of 1100% at B = 31 T with no sign of saturation. MR shows Shubnikov de Haas (SdH) oscillations above B = 15 T. The frequency spectrum of SdH oscillations consists of three distinct peaks at α = 32 T, β = 80 T, and γ = 117 T indicating the presence of three Fermi surface pockets. Among these frequencies, β is the prominent peak in the frequency spectrum of SdH oscillations measured at different tilt angles of the sample with respect to the magnetic field. From the angle dependence β and Berry phase calculations, we have confirmed the trivial topology of the β-pocket. The cyclotron masses of charge carriers, obtained by using the Lifshitz-Kosevich formula, are found to be mβ*=0.16mo and m γ*=0.63 mo for the β and γ bands, respectively. The Large MR of Sb2Se2Te is suitable for utilization in electronic instruments such as computer hard discs, high field magnetic sensors, and memory devices.

Tetra-μ2-oxido-di-μ4-peroxido-tetrakis[diphenylantimony(V] chloroform disolvate

Directory of Open Access Journals (Sweden)

2009-03-01

Full Text Available The title compound, [Sb4(C6H58O4(O22]·2CHCl3, contains a tetranuclear antimony(V core, bridged by oxide and peroxide ligands. Two cores form centrosymmetric dimers by intermolecular C—H...O contacts. These dimeric units are further connected by chloroform solvent molecules involved in C—H...O and C—H...Cl interactions into strands along [010]. The five-membered Sb2O3 rings in the Sb4O8 core invariably adopt envelope conformations.

About the nature of competing interactions in cerium based 1-9-4 compounds; Ueber die Natur konkurrierender Wechselwirkungen in Cer-basierten 1-9-4 Verbindungen

Energy Technology Data Exchange (ETDEWEB)

Gold, Christian

2014-02-04

In addition to the high-temperature superconductors, the so-called heavy fermion systems are among the most fascinating representatives of strongly correlated electron systems. Caused by the competition of Kondo effect, RKKY interaction and electrostatic crystal field effects these compounds reveal a wide variety of different ground state properties. For example, many of these systems are located in the vicinity of a magnetic instability. At such a quantum critical point a continuous transition between two states with different symmetry occurs at absolute zero temperature. Apart from the three classic tuning parameters (i) chemical substitution, (ii) hydrostatic pressure, and (iii) external magnetic field also the reduction of the effective spin degeneracy N, i.e. the reduction of the number of crystal field levels which are shielded by the Kondo effect seems to induce quantum critical behavior. The proximity to a quantum critical point together with an unusually high effective spin degeneracy of N=4 make the ternary 1-9-4 compound CeNi{sub 9}Ge{sub 4} the perfect starting system for experimental studies of this new parameter. For the first and so far only time such a scenario could be observed in the substitution series CeNi{sub 9-x}Cu{sub x}Ge{sub 4} (0≤x≤1). Extensive studies show that in this system quantum criticality is not only caused by the balance between Kondo effect and RKKY interaction but also by a reduction of the effective spin degeneracy. The results on the copper series provided the incentive to synthesize and analyze related systems with regard to quantum criticality in the scope of this work. The focus here was on the systems CeNi{sub 9}Ge{sub 4-x}Si{sub x}, CeNi{sub 9}Ge{sub 4-x}Ga{sub x}, CeNi{sub 9-x}Fe{sub x}Ge{sub 4} and CeNi{sub 9-x}Co{sub x}Ge{sub 4}. This thesis was methodologically supported by X-ray studies, theoretical LDA+U calculations and extensive thermodynamic and magnetic investigations on the macroscopic and microscopic

Are Sb4n (n>1) clusters weakly interacting tetrahedra?

International Nuclear Information System (INIS)

Kumar, V.

1993-03-01

The electronic and atomic structure of Sb 4 and Sb 8 clusters is studied using the ab-initio molecular dynamics method in the local density approximation. While for Sb 4 we obtain a regular tetrahedron to be about 2.0 eV lower in energy than a bent rhombus, for Sb 8 two structures, (1) two weakly interaction tetrahedra and (2) a bent rhombus interacting with a stretched tetrahedron, obtained from the simulated annealing lie only within about 0.1 eV indicating the importance of the bent rhombus structure for larger clusters. As compared to two isolated tetrahedra, the binding energy of Sb 8 is about 0.5 eV. Our results are thus in excellent agreement with the experimental data which show predominantly the abundance of tetramers above room temperature. (author). 18 refs, 5 figs, 1 tab

Enhanced thermoelectric performance with participation of F-electrons in β-Zn{sub 4}Sb{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Liu, Mian; Qin, Xiaoying, E-mail: xyqin@issp.ac.cn; Liu, Changsong; Li, Xiyu; Yang, Xiuhui

2014-01-25

Highlights: • Find an effective route to enhance the thermoelectric figure of merit of β-Zn{sub 4}Sb{sub 3}. • Provide the corresponding theoretical predictions. • Investigated the effects of doping Ce and Pr in β-Zn{sub 4}Sb{sub 3}. -- Abstract: The effects of rare-earth element impurities Ce and Pr on the electronic structure and thermoelectric properties of β-Zn{sub 4}Sb{sub 3} were investigated by performing self-consistent ab initio electronic structure calculations within density functional theory and solving the Boltzmann transport equations within the relaxation time approximation. The results demonstrated that these rare-earth element impurities with f orbitals could introduce giant sharp resonant peaks in the density of states (DOS) near the host valence band maximum in energy. And these deliberately engineered DOS peaks result in a sharp increase of the room-temperature Seebeck coefficient and power factor from those of impurity-free system by a factor of 100 and 22, respectively. Additionally, with the simultaneous declining of carrier thermal conductivity, a potential 5-fold increase at least with Ce doping and more than 3 times increase with Pr doping in the thermoelectric figure of merit of β-Zn{sub 4}Sb{sub 3} at room temperature are achieved. The effective DOS restructuring strategy opens up new opportunities for thermoelectric power generation and waste heat recovery at large scale.

Grain boundary engineering with nano-scale InSb producing high performance InxCeyCo4Sb12+z skutterudite thermoelectrics

Directory of Open Access Journals (Sweden)

Han Li

2017-12-01

Full Text Available Thermoelectric semiconductors based on CoSb3 hold the best promise for recovering industrial or automotive waste heat because of their high efficiency and relatively abundant, lead-free constituent elements. However, higher efficiency is needed before thermoelectrics reach economic viability for widespread use. In this study, n-type InxCeyCo4Sb12+z skutterudites with high thermoelectric performance are produced by combining several phonon scattering mechanisms in a panoscopic synthesis. Using melt spinning followed by spark plasma sintering (MS-SPS, bulk InxCeyCo4Sb12+z alloys are formed with grain boundaries decorated with nano-phase of InSb. The skutterudite matrix has grains on a scale of 100–200 nm and the InSb nano-phase with a typical size of 5–15 nm is evenly dispersed at the grain boundaries of the skutterudite matrix. Coupled with the presence of defects on the Sb sublattice, this multi-scale nanometer structure is exceptionally effective in scattering phonons and, therefore, InxCeyCo4Sb12/InSb nano-composites have very low lattice thermal conductivity and high zT values reaching in excess of 1.5 at 800 K.

Biocompatibility of GaSb thin films grown by RF magnetron sputtering

Science.gov (United States)

Nishimoto, Naoki; Fujihara, Junko; Yoshino, Katsumi

2017-07-01

GaSb may be suitable for biological applications, such as cellular sensors and bio-medical instrumentation because of its low toxicity compared with As (III) compounds and its band gap energy. Therefore, the biocompatibility and the film properties under physiological conditions were investigated for GaSb thin films with or without a surface coating. GaSb thin films were grown on quartz substrates by RF magnetron sputtering, and then coated with (3-mercaptopropyl) trimethoxysilane (MPT). The electrical properties, surface morphology, and crystal structure of the GaSb thin film were unaffected by the MPT coating. The cell viability assay suggested that MPT-coated GaSb thin films are biocompatible. Bare GaSb was particularly unstable in pH9 buffer. Ga elution was prevented by the MPT coating, although the Ga concentration in the pH 9 buffer was higher than that in the other solutions. The surface morphology and crystal structure were not changed by exposure to the solutions, except for the pH 9 buffer, and the thin film properties of MPT-coated GaSb exposed to distilled water and H2O2 in saline were maintained. These results indicate that MPT-coated GaSb thin films are biocompatible and could be used for temporary biomedical devices.

Electronic structure and thermoelectricity of filled skutterudite CeRu{sub 4}Sb{sub 12}

Energy Technology Data Exchange (ETDEWEB)

Shankar, A., E-mail: amitshan2009@gmail.com [Department of Physics, University of North Bengal, Darjeeling, 734013 (India); Rai, D.P. [Department of Physics, Pachhunga University College, Aizawl, 796001 (India); Sandeep [Condensed Matter Theory Research Group, Department of Physics, Mizoram University, Aizawl, 796004 (India); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de Technologie, Université de Mascara, 29000 (Algeria); Thapa, R.K. [Condensed Matter Theory Research Group, Department of Physics, Mizoram University, Aizawl, 796004 (India); Mandal, P.K. [Department of Physics, University of North Bengal, Darjeeling, 734013 (India)

2016-07-05

First-principles calculations of the energy band structure and density of states of filled skutterudite CeRu{sub 4}Sb{sub 12} have been performed to understand the origin of thermoelectricity. The calculations are carried out using the full potential linear augmented plane wave (FP-LAPW) method within a framework of LDA approach. CeRu{sub 4}Sb{sub 12} is a metal with bands crossing Fermi energy level more than twice with indirect energy band gap of ∼0.09 eV above the Fermi energy level. The study of the elastic properties suggests the ductile nature of the material with covalent contribution in the atomic bonding. Our calculations performed for the density of electronic states near the Fermi energy level show that the large thermo-power at room temperature originates from the hybridized Ru-d and Sb-p orbitals. The study of the thermal transport properties suggests the high value of Seebeck coefficient with figure of merit (ZT) = 0.12, which is consistent to the values obtained for the analogous compounds. - Highlights: • CeRu{sub 4}Sb{sub 12} is ductile material with covalent contribution in bonding. • An indirect energy bandgap of 0.09 eV is present above the Fermi energy level. • The crossing of E{sub F} by the energy bands increases the number of DOS at E{sub F}. • Fermi level is situated within the valence region. • The thermal efficiency of the material is 0.12 at room temperature.

Effects of the copper content on the structural and electrical properties of Cu{sub 2}ZnSnSe{sub 4} bulks

Energy Technology Data Exchange (ETDEWEB)

Tsega, Moges, E-mail: mogestsega@yahoo.com [Department of Physics, University of the Free State (Qwaqwa Campus), Private Bag X13, Phuthaditjhaba 9866 (South Africa); Department of Physics, Bahir Dar University (Ethiopia); Dejene, F.B.; Koao, L.F. [Department of Physics, University of the Free State (Qwaqwa Campus), Private Bag X13, Phuthaditjhaba 9866 (South Africa)

2016-01-01

We have investigated the concept of defect in Cu{sub x}ZnSnSe{sub 4} (x=1.6–2.0) and Cu{sub y}(Zn{sub 0.9}Sn{sub 1.1})Se{sub 4} (y= 1.6–2.0) bulks prepared by liquid-phase sintering at 600 °C for 2 h with soluble sintering aids of Sb{sub 2}S{sub 3} and Te. All samples were found to exhibit p-type semiconductor for Cu{sub x}ZnSnSe{sub 4}, while n-type of behavior obtained at y= 1.8–2.0 for Cu{sub y}(Zn{sub 0.9}Sn{sub 1.1})Se{sub 4} pellets. The Cu vacancy acts as an acceptor point defect to form the p-type semiconductor, and Sn{sup 4+} acts as a donor to form the n-type behavior for the Sn-rich CZTSe. SEM images of pellets show dense surface morphology, and increase in grain size upon Cu inclusion. The largely increased Hall mobility and the slightly changed carrier concentration for Cu{sub y}(Zn{sub 0.9}Sn{sub 1.1})Se{sub 4} with increasing the Cu content is related to the types of its defects. At y=2.0 with carrier concentration of 4.88×10{sup 17} cm{sup −3} showed the highest mobility of around 58 cm{sup 2}/V s. Based upon the proposed point defects, the CZTSe property can be consistently explained.

Ciriottiite, Cu(Cu,Ag3Pb19(Sb,As22(As2S56, the Cu-Analogue of Sterryite from the Tavagnasco Mining District, Piedmont, Italy

Directory of Open Access Journals (Sweden)

Luca Bindi

2016-02-01

Full Text Available The new mineral species ciriottiite, ideally Cu(Cu,Ag3Pb19(Sb,As22(As2S56 has been discovered in the Tavagnasco mining district, Piedmont, Italy, as very rare black metallic tubular crystals, up to 150 μm in length, associated with Bi sulfosalts and arsenopyrite. Its Vickers hardness (VHN10 is 203 kg/mm2 (range 190–219. In reflected light, ciriottiite is light grey in color, distinctly anisotropic with brownish to greenish rotation tints. Internal reflections are absent. Reflectance values for the four COM wavelengths (Rmin, Rmax (% (λ in nm are: 33.2, 37.8 (471.1; 31.8, 35.3 (548.3, 31.0, 34.7 (586.6; and 27.9, 32.5 (652.3. Electron microprobe analysis gave (in wt %, average of 5 spot analyses: Cu 2.33 (8, Ag 0.53 (5, Hg 0.98 (6, Tl 0.78 (3, Pb 44.06 (14, As 4.66 (7, Sb 23.90 (10, Bi 1.75 (7, total 99.38 (26. On the basis of 56 S atoms per formula unit, the chemical formula of ciriottiite is Cu3.23(11Ag0.43(4Hg0.43(2Pb18.74(9Tl0.34(1Sb17.30(5As5.48(10Bi0.74(3S56. The main diffraction lines, corresponding to multiple hkl indices, are (d in Å (relative visual intensity: 4.09 (m, 3.91 (m, 3.63 (vs, 3.57 (m, 3.22 (m, 2.80 (mw, 2.07 (s. The crystal structure study revealed ciriottiite to be monoclinic, space group P21/n, with unit-cell parameters a = 8.178 (2, b = 28.223 (6, c = 42.452 (5 Å, β = 93.55 (2°, V = 9779.5 (5 Å3, Z = 4. The crystal structure was refined to a final R1 = 0.118 for 21304 observed reflections. Ciriottiite is the Cu analogue of sterryite and can be described as an expanded derivative of owyheeite. The name ciriottiite honors Marco Ernesto Ciriotti (b. 1945 for his longstanding contribution to mineral systematics.

Defect properties of Sb- and Bi-doped CuInSe{sub 2}: The effect of the deep lone-pair s states

Energy Technology Data Exchange (ETDEWEB)

Park, Ji-Sang; Yang, Ji-Hui; Ramanathan, Kannan; Wei, Su-Huai, E-mail: Suhuai.Wei@nrel.gov [National Renewable Energy Laboratory, Golden, Colorado 80401 (United States)

2014-12-15

Bi or Sb doping has been used to make better material properties of polycrystalline Cu{sub 2}(In,Ga)Se{sub 2} as solar cell absorbers, including the experimentally observed improved electrical properties. However, the mechanism is still not clear. Using first-principles method, we investigate the stability and electronic structure of Bi- and Sb-related defects in CuInSe{sub 2} and study their effects on the doping efficiency. Contrary to previous thinking that Bi or Sb substituted on the anion site, we find that under anion-rich conditions, the impurities can substitute on cation sites and are isovalent to In because of the formation of the impurity lone pair s states. When the impurities substitute for Cu, the defects act as shallow double donors and help remove the deep In{sub Cu} level, thus resulting in the improved carrier life time. On the other hand, under anion-poor conditions, impurities at the Se site create amphoteric deep levels that are detrimental to the device performance.

Three-Dimensional Reduced Graphene Oxide Coupled with Mn3O4 for Highly Efficient Removal of Sb(III) and Sb(V) from Water.

Science.gov (United States)

Zou, Jian-Ping; Liu, Hui-Long; Luo, Jinming; Xing, Qiu-Ju; Du, Hong-Mei; Jiang, Xun-Heng; Luo, Xu-Biao; Luo, Sheng-Lian; Suib, Steven L

2016-07-20

Highly porous, three-dimensional (3D) nanostructured composite adsorbents of reduced graphene oxides/Mn3O4 (RGO/Mn3O4) were fabricated by a facile method of a combination of reflux condensation and solvothermal reactions and systemically characterized. The as-prepared RGO/Mn3O4 possesses a mesoporous 3D structure, in which Mn3O4 nanoparticles are uniformly deposited on the surface of the reduced graphene oxide. The adsorption properties of RGO/Mn3O4 to antimonite (Sb(III)) and antimonate (Sb(V)) were investigated using batch experiments of adsorption isotherms and kinetics. Experimental results show that the RGO/Mn3O4 composite has fast liquid transport and superior adsorption capacity toward antimony (Sb) species in comparison to six recent adsorbents reported in the literature and summarized in a table in this paper. Theoretical maximum adsorption capacities of RGO/Mn3O4 toward Sb(III) and Sb(V) are 151.84 and 105.50 mg/g, respectively, modeled by Langmuir isotherms. The application of RGO/Mn3O4 was demonstrated by using drinking water spiked with Sb (320 μg/L). Fixed-bed column adsorption experiments indicate that the effective breakthrough volumes were 859 and 633 mL bed volumes (BVs) for the Sb(III) and Sb(V), respectively, until the maximum contaminant level of 5 ppb was reached, which is below the maximum limits allowed in drinking water according to the most stringent regulations. The advantages of being nontoxic, highly stable, and resistant to acid and alkali and having high adsorption capacity toward Sb(III) and Sb(V) confirm the great potential application of RGO/Mn3O4 in Sb-spiked water treatment.

Growth and characterization of an InSb infrared photoconductor on Si via an AlSb/GaSb buffer

Science.gov (United States)

Jia, Bo Wen; Tan, Kian Hua; Loke, Wan Khai; Wicaksono, Satrio; Yoon, Soon Fatt

2018-05-01

A 99.6% relaxed InSb layer is grown on a 6° offcut (1 0 0) Si substrate via an AlSb/GaSb buffer using molecular beam epitaxy (MBE). A 200 nm GaSb buffer is first grown on Si and the lattice mismatch between them is accommodated by an interfacial misfit (IMF) array consisting of uniformly distributed 90° misfit dislocations. Si delta doping is introduced during the growth of GaSb to reduce the density of threading dislocation. Subsequently, a 50 nm AlSb buffer is grown followed by a 0.8 μm InSb layer. The InSb layer exhibits a 300 K electron mobility of 22,300 cm2/Vs. An InSb photoconductor on Si is demonstrated with a photoconductive gain from 77 K to 200 K under a 700 °C maintained blackbody.

TANK 40 FINAL SB4 CHEMICAL CHARACTERIZATION RESULTS

International Nuclear Information System (INIS)

Best, J.

2008-01-01

A sample of Sludge Batch 4 (SB4) was pulled from Tank 40 in order to obtain radionuclide inventory analyses necessary for compliance with the Waste Acceptance Product Specifications (WAPS). This sample was also analyzed for elemental and chemical composition including noble metals. These analyses along with the WAPS analyses will help define the composition of the sludge currently in Tank 40 which is currently being fed to DWPF and will become part of Sludge Batch 5 (SB5). At SRNL the 3-L Tank 40 SB4 sample was transferred from the shipping container into a 4-L vessel and solids allowed to settle overnight. Supernate was then siphoned off and circulated through the shipping container to complete the transfer of the sample. Following thorough mixing of the 3-L sample, a 280 g sub-sample was removed. This sub-sample was then utilized for all subsequent analytical samples. Eight separate aliquots of the slurry were digested, four with HNO 3 /HCl in sealed Teflon(reg s ign) vessels and four in Na 2 O 2 using Zr crucibles. Due to the use of Zr crucibles and Na in the peroxide fusions, Na and Zr cannot be determined from this preparation. Three glass standards were digested along with a blank for each preparation. Each aqua regia digestion and blank was diluted and submitted to Analytical Development (AD) for inductively coupled plasma-atomic emission spectroscopy (ICP-AES) analysis, inductively coupled plasma-mass spectrometry (ICP-MS) analysis, and cold vapor atomic absorption (CV-AA) analysis. Equivalent dilutions of the peroxide fusion digestions and blank were submitted to AD for ICP-AES analysis. Tank 40 SB4 supernate was collected from a mixed slurry sample in the SRNL Shielded Cells and submitted to AD for ICP-AES and ICP-MS. Weighted dilutions of slurry were submitted for ion chromatography (IC), total inorganic carbon/total organic carbon (TIC/TOC), and total base analyses. A sample of Tank 40 SB4 decant was collected by carefully removing the supernate phase

[Pb2F2](SeO4): a heavier analogue of grandreefite, the first layered fluoride selenate

Science.gov (United States)

Charkin, Dmitri O.; Plokhikh, Igor V.; Zadoya, Anastasiya I.; Kazakov, Sergey M.; Zaloga, Alexander N.; Kozin, Michael S.; Depmeier, Wulf; Siidra, Oleg I.

2018-01-01

Co-precipitation of PbF2 and PbSeO4 in weakly acidic media results in the formation of [Pb2F2](SeO4), the selenate analogue of the naturally occurring mineral grandreefite, [Pb2F2](SO4). The new compound is monoclinic, C2/ c, a = 14.0784(2) Å, b = 4.6267(1) Å, c = 8.8628(1) Å, β = 108.98(1)°, V = 545.93(1) Å3. Its structure has been refined from powder data to R B = 1.55%. From thermal studies, it is established that the compound is stable in air up to about 300 °C, after which it gradually converts into a single phase with composition [Pb2O](SeO4), space group C2/ m, and lattice parameters a = 14.0332(1) Å, b = 5.7532(1) Å, c = 7.2113(1) Å, β = 115.07(1)°, V = 527.37(1) Å3. It is the selenate analogue of lanarkite, [Pb2O](SO4), and phoenicochroite, [Pb2O](CrO4), and its crystal structure was refined to R B = 1.21%. The formation of a single decomposition product upon heating in air suggests that this happens by a thermal hydrolysis mechanism, i.e., Pb2F2SeO4 + H2O (vapor) → Pb2OSeO4 + 2HF↑. This relatively low-temperature process involves complete rearrangement of the crystal structure—from a 2D architecture featuring slabs [Pb2F2]2+ formed by fluorine-centered tetrahedra into a structure characterized by 1D motifs based on [OPb2]2+ chains of oxocentered tetrahedra. The comparative crystal chemistry of the obtained anion-centered structural architectures is discussed.

Crystal growth and mechanical hardness of In{sub 2}Se{sub 2.7}Sb{sub 0.3} single crystal

Energy Technology Data Exchange (ETDEWEB)

Patel, Piyush, E-mail: piyush-patel130@yahoo.com; Vyas, S. M., E-mail: s-m-vyas-gu@hotmail.com; Patel, Vimal; Pavagadhi, Himanshu [Department of Physics, School of Science, Gujarat University, Ahmedabad, Gujarat, India-380009 (India); Solanki, Mitesh [panditdindayal Petroleum University, Gandhinagar. Gujarat (India); Jani, Maunik P. [BITS Edu Campus, Varnama, Vadodara, Gujarat (India)

2015-08-28

The III-VI compound semiconductors is important for the fabrication of ionizing radiation detectors, solid-state electrodes, and photosensitive heterostructures, solar cell and ionic batteries. In this paper, In{sub 2}Se{sub 2.7} Sb{sub 0.3} single crystals were grown by the Bridgman method with temperature gradient of 60 °C/cm and the growth velocity 0.5cm/hr. The as-grown crystals were examined under the optical microscope for surface study, a various growth features observed on top free surface of the single crystal which is predominant of layers growth mechanism. The lattice parameters of as-grown crystal was determined by the XRD analysis. A Vickers’ projection microscope were used for the study of microhardness on the as-cleaved, cold-worked and annealed samples of the crystals, the results were discussed, and reported in detail.

Ferromagnetic Instability in AFe4Sb12 (A = Ca, Sr, and Ba)

OpenAIRE

Matsuoka, E.; Hayashi, K.; Ikeda, A.; Tanaka, K.; Takabatake, T.; Higemoto, W.; Matsumura, M.

2004-01-01

Magnetic, transport and thermal properties of AFe4Sb12 (A = Ca, Sr, Ba) are reported. All three compounds show a maximum in both the magnetic susceptibility and thermopower at 50 K, and a large electronic specific heat coefficient of 100 mJ/mol K2. These properties are the characteristics of a nearly ferromagnetic metal. Furthermore, a remanent moment of the order of 10-3muB/Fe was observed below 54, 48, and 40 K for A = Ca, Sr, and Ba, respectively. The volume fraction of the ferromagnetic c...

First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides

Energy Technology Data Exchange (ETDEWEB)

Huang, Junben [Key Laboratory of Functional Materials and Devices for Special Environments of CAS,, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011 (China); School of Physics Science and Technology, Xinjiang University, Urumqi 830046 (China); Su, Xin; Hou, Dianwei; Lei, Binghua [Key Laboratory of Functional Materials and Devices for Special Environments of CAS,, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Yang, Zhihua, E-mail: zhyang@ms.xjb.ac.cn [Key Laboratory of Functional Materials and Devices for Special Environments of CAS,, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011 (China); Pan, Shilie, E-mail: slpan@ms.xjb.ac.cn [Key Laboratory of Functional Materials and Devices for Special Environments of CAS,, Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi 830011 (China)

2017-05-15

First-principles studies of the geometric structures, electronic structures and optical properties of non-centrosymmetrical (NCS) KAg{sub 2}SbS{sub 4}, K{sub 2}AgSbS{sub 4} and K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} and centrosymmetrical (CS) KAg{sub 2}SbS{sub 3} and K{sub 3}Ag{sub 9}Sb{sub 4}S{sub 12} have been performed by means of density functional theory. It is indicated that although they have similarity in their anionic groups and, the electronic structures, prominent features of the optical anisotropy or second-order nonlinear optical (NLO) susceptibilities are apparently different. The calculated birefringences are 0.0537, 0.0343, 0.1324, 0.2217 and 0.0604 which are attributed to the different anionic groups [SbS{sub 3}] and triangles [AgS{sub 3}]. Also, the calculated NLO responses are about 0.5×, 1.0× and 2.0× times than that commercial AgGaS{sub 2} (AGS, d{sub 36}=11 pm/V) for K{sub 2}AgSbS{sub 4}, KAg{sub 2}SbS{sub 4} and K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7}, respectively. In comparison with the absolute magnitude of second harmonic generation (SHG) coefficients, the order K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7}>KAg{sub 2}SbS{sub 4}>K{sub 2}AgSbS{sub 4} is clearly established in the SHG response. Further analysis based on the real-space atom-cutting method reveals that the main sources of the SHG properties of these compounds are from the Sb-S group, especially K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} is mainly attributed to the lone pair stereochemical activity of Sb (III)-S group. - Graphical abstract: Compounds K{sub 2}AgSbS{sub 4}, KAg{sub 2}SbS{sub 4} and K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} exhibit second-order NLO response: 15×, 30× and 62× times than that KDP (KH{sub 2}PO{sub 4}, d{sub 36}=0.39 pm/V), respectively. First-principles methods reveal that the large SHG response of K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} is dominated by the Sb-S chromophore with lone pairs.

Frit Development Efforts for Sludge Batch 4 (SB4): Operating Window Assessments of Scenarios Leading Up to the Selected Preparation Plan for SB4

International Nuclear Information System (INIS)

Peeler, D

2006-01-01

The objective of this report is to document technical information that has been provided to Defense Waste Processing Facility (DWPF) and Closure Business Unit (CBU) personnel as part of the frit development support for Sludge Batch 4 (SB4). The information presented in this report includes projected operating windows (expressed in terms of waste loading) for various sludge blending and/or washing options coupled with candidate frits of interest. Although the Nominal Stage assessment serves as the primary tool for these evaluations, select systems were also evaluated using a Variation Stage assessment in which compositional variations were introduced. In addition, assessments of the impacts of nepheline formation potential and the SO 4 - solubility limit on the projected operating windows are also provided. Although this information was used as part of the technical basis leading to CBU's development of the preferred SB4 preparation plan, none of the options presented in this report was selected as the preferred plan. Therefore, the information is presented without significant interpretation of the resulting operating windows, but the projected windows are provided so additional insight can be explored if desired. Detailed assessments of the projected operating windows (using both Nominal and Variation Stage assessments) of the preferred sludge preparation plan with candidate frits are to be documented elsewhere. The information provided in this report is focused solely on model-based projections of the operating windows for various SB4 blending strategies of interest. Although nepheline formation potential is monitored via model predictions as a part of this assessment, experimental work investigating the impact of nepheline on glass quality is also being addressed in a parallel study. The results of this paper study and the experimental assessments of melt rate, SO 4 solubility, and/or nepheline formation potential are all critical components of the inputs into

Vibrational spectra of Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·nH2O (n = 4, 6) with a crystal structure determination of the Tutton salt Cs2Cu(SeO4)2·6H2O

Science.gov (United States)

Wildner, M.; Marinova, D.; Stoilova, D.

2016-02-01

The solubility in the three-component systems Cs2SO4-CuSO4-H2O and Cs2SeO4-CuSeO4-H2O have been studied at 25 °C. The experimental results show that double salts, Cs2Cu(SO4)2·6H2O and Cs2Cu(SeO4)2·4H2O, crystallize from the ternary solutions within large concentration ranges. Crystals of Cs2Cu(SeO4)2·6H2O were synthesized at somewhat lower temperatures (7-8 °C). The thermal dehydration of the title compounds was studied by TG, DTA and DSC methods and the respective dehydration schemes are proposed. The calculated enthalpies of dehydration (ΔHdeh) have values of: 434.2 kJ mol-1 (Cs2Cu(SeO4)2·6H2O), 280.9 kJ mol-1 (Cs2Cu(SeO4)2·4H2O), and 420.2 kJ mol-1 (the phase transition of Cs2Cu(SO4)2·6H2O into Cs2Cu(SO4)2·H2O). The crystal structure of Cs2Cu(SeO4)2ṡ6H2O was determined from single crystal X-ray diffraction data. It belongs to the group of Tutton salts, crystallizing isotypic to the respective sulfate in a monoclinic structure which is characterized by isolated Cu(H2O)6 octahedra and SeO4 tetrahedra, interlinked by hydrogen bonds and [9]-coordinated Cs+ cations. Infrared spectra of the cesium copper compounds are presented and discussed with respect to both the normal modes of the tetrahedral ions and the water molecules. The analysis of the infrared spectra of the double compounds reveals that the distortion of the selenate tetrahedra in Cs2Cu(SeO4)2·4H2O is stronger than those in Cs2Cu(SeO4)2·6H2O in agreement with the structural data. Matrix-infrared spectroscopy was applied to confirm this claim - Δν3 for SO4 2 - ions matrix-isolated in Cs2Cu(SeO4)2·6H2O has a value of 35 cm-1 and that of the same ions included in Cs2Cu(SeO4)2·4H2O - 84 cm-1. This spectroscopic finding is due to the formation of strong covalent bands Cu-OSO3 on one hand, and on the other to the stronger deformation of the host SeO4 2 - tetrahedra in Cs2Cu(SeO4)2·4H2O as compared to those in Cs2Cu(SeO4)2·6H2O. The strength of the hydrogen bonds as deduced from the

Syntheses, structures, and properties of Ag4(Mo2O5)(SeO4)2(SeO3) and Ag2(MoO3)3SeO3

International Nuclear Information System (INIS)

Ling Jie; Albrecht-Schmitt, Thomas E.

2007-01-01

Ag 4 (Mo 2 O 5 )(SeO 4 ) 2 (SeO 3 ) has been synthesized by reacting AgNO 3 , MoO 3 , and selenic acid under mild hydrothermal conditions. The structure of this compound consists of cis-MoO 2 2+ molybdenyl units that are bridged to neighboring molybdenyl moieties by selenate anions and by a bridging oxo anion. These dimeric units are joined by selenite anions to yield zigzag one-dimensional chains that extended down the c-axis. Individual chains are polar with the C 2 distortion of the Mo(VI) octahedra aligning on one side of each chain. However, the overall structure is centrosymmetric because neighboring chains have opposite alignment of the C 2 distortion. Upon heating Ag 4 (Mo 2 O 5 )(SeO 4 ) 2 (SeO 3 ) looses SeO 2 in two distinct steps to yield Ag 2 MoO 4 . Crystallographic data: (193 K; MoKα, λ=0.71073 A): orthorhombic, space group Pbcm, a=5.6557(3), b=15.8904(7), c=15.7938(7) A, V=1419.41(12), Z=4, R(F)=2.72% for 121 parameters with 1829 reflections with I>2σ(I). Ag 2 (MoO 3 ) 3 SeO 3 was synthesized by reacting AgNO 3 with MoO 3 , SeO 2 , and HF under hydrothermal conditions. The structure of Ag 2 (MoO 3 ) 3 SeO 3 consists of three crystallographically unique Mo(VI) centers that are in 2+2+2 coordination environments with two long, two intermediate, and two short bonds. These MoO 6 units are connected to form a molybdenyl ribbon that extends along the c-axis. These ribbons are further connected together through tridentate selenite anions to form two-dimensional layers in the [bc] plane. Crystallographic data: (193 K; MoKα, λ=0.71073 A): monoclinic, space group P2 1 /n, a=7.7034(5), b=11.1485(8), c=12.7500(9) A, β=105.018(1) V=1002.7(2), Z=4, R(F)=3.45% for 164 parameters with 2454 reflections with I>2σ(I). Ag 2 (MoO 3 ) 3 SeO 3 decomposes to Ag 2 Mo 3 O 10 on heating above 550 deg. C. - Graphical abstract: A view of the one-dimensional [(Mo 2 O 5 )(SeO 4 ) 2 (SeO 3 )] 4- chains that extend down the c-axis in the structure of Ag 4 (Mo 2 O 5 )(SeO 4

Identification of Serratia marcescens SE1 and determination of its Herbicide 2,2-dichloropropionate (2,2-DCP Degradation Potential

Directory of Open Access Journals (Sweden)

Abel, E.

2012-01-01

Full Text Available Aims: The goal of the study is to isolate species of bacteria that capable of utilizing 2,2-dichloropropionic acid (2,2-DCP as sole carbon source from soil sample collected from surrounding lake water located in Universiti Teknologi Malaysia, Skudai, Johor. Methodology and Results: Genomic DNA from bacterium SE1 was extracted and PCR amplification was carried out using universal primers, Fd1 (5’ - AGA GTT TGA TCC TGGCTC AG - 3’ and rP1 (5’- ACG GTC ATA CCT TGT TAC GAC TT - 3’ before sending for sequencing. The 16S rDNA nucleotide sequences were compared with Basic Local Alignment Search Tool nucleotide (BLASTn and further analyzed using phylogenetic tree of Neighbour-Joining method (MEGA 5. Phylogenetic analysis indicated that SE1 strain clearly shared 97% homology to the genus of Serratia marcescens and therefore designated as Serratia marcescens sp. SE1. SE1 exhibited the ability to utilize 2,2-DCP as sole carbon source at 20 mM concentration with cell doubling time of 5 h and maximum chloride ion release of 38 μmolCl-/mL. This result suggests that the dehalogenase enzyme present in the bacteria has high affinity towards the substrate. Based on morphological and partial biochemical characteristics, strain SE1 was a non-motile Gram negative bacterium with red colonies, that gave a catalase positive reaction. Conclusion, significance and impact of study: A better understanding of dehalogenases enzyme produce by this S. marcescens sp. SE1 in general will be useful to be used as bioremediation tools for environmental management. This is the first reported case that Serratia sp. has the ability to degrade halogenated compound.

The single crystal structure determination of Ln{sub 6}MnSb{sub 15} (Ln=La, Ce), Ln{sub 6}Mn{sub 1-x}Zn{sub x}Sb{sub 15} (x∝0.5), and Ln{sub 6}ZnSb{sub 15} (Ln=La-Pr)

Energy Technology Data Exchange (ETDEWEB)

Benavides, Katherine A.; McCandless, Gregory T.; Chan, Julia Y. [Texas Univ., Dallas, Richardson, TX (United States). Dept. of Chemistry and Biochemistry

2017-09-01

Single crystals of Ln{sub 6}MnSb{sub 15} (Ln=La, Ce), Ln{sub 6}Mn{sub 1-x}Zn{sub x}Sb{sub 15} (x∝0.5), and Ln{sub 6}ZnSb{sub 15} (Ln=La-Pr) have been successfully grown and the compounds adopt the orthorhombic Ln{sub 6}MnSb{sub 15} structure type (space group Immm), with a∝4.3 Aa, b∝15 Aa, and c∝19 Aa. This structure is comprised of antimony nets and antimony ribbons which exhibit positional disorder at connecting points between antimony substructures, in addition to two partially occupied transition metal sites. The unit cell volumes of the La analogs displayed a systematic decrease upon Zn substitution. However, for the Ce{sub 6}Mn{sub 1-x}Zn{sub x}Sb{sub 15} and Pr{sub 6}Mn{sub 1-x}Zn{sub x}Sb{sub 15} (x∝0.5), the volumes deviate from linearity as observed in the parent compounds.

Crystallographic and Electronic Structure of the Sr3Sb2CoO9 Triple Perovskite

International Nuclear Information System (INIS)

González, W; Téllez, D A Landínez; Roa-Rojas, J; Cardona, R

2014-01-01

Compounds The perovskites are materials with physical and chemical characteristics that make them optimal for application in the technological and scientist. When the ideal formula of perovskite ABO 3 is modified by introducing a special structural arrangement can get to get triple perovskites, which correspond to the formula A 3 B 2 B'O 9 . In this work we report the synthesis process and the study of electronic structure and crystal Sr 3 Sb 2 CoO 9 new triple perovskite. From the experiments of X-ray Diffraction and the application of the Rietveld refinement method was revealed that the system crystallizes in a perovskite structure with a characteristic triple given by the space group Immm (#71) and lattice parameters a=9.791(9) Å, b=5.656(7) Å and c=16.957(8) Å. Ab initio calculations of density of states (DOS) and electronic structure were carried out for this perovskite-like system by using the Quantum EXPRESSO code. The exchange-correlation potential was treated using the Generalized Gradient Approximation (GGA). All calculations were carried-out using spin polarization.

Homologous series of layered structures in binary and ternary Bi-Sb-Te-Se systems : Ab initio study

NARCIS (Netherlands)

Govaerts, K.; Sluiter, M.H.F.; Partoens, B.; Lamoen, D.

2014-01-01

In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure

Alternative synthetic route for the heterometallic CO-releasing [Sb@Rh12(CO27]3− icosahedral carbonyl cluster and synthesis of its new unsaturated [Sb@Rh12(CO24]4− and dimeric [{Sb@Rh12Sb(CO25}2Rh(CO2PPh3]7− derivatives

Directory of Open Access Journals (Sweden)

Cristina Femoni

2016-10-01

Full Text Available The hetero-metallic [Sb@Rh12(CO27]3− cluster has been known as for over three decades thanks to Vidal and co-workers, and represents the first example of an E-centered (E=heteroatom icosahedral rhodium carbonyl cluster. However, its synthesis required high temperature (140–160 °C and elevated CO pressure (400 atm. Applying the redox condensation method for cluster preparation, we herein report a new synthetic, high-yield route for preparing [Sb@Rh12(CO27]3− under much milder conditions of temperature and pressure. Notably, when the same synthesis was carried out under N2 instead of CO atmosphere, the new isostructural but unsaturated derivative [Sb@Rh12(CO24]4− was obtained, for which we report the full X-ray structural characterization. This species represents one of the few examples of an icosahedral cluster disobeying the electron-counting Wade-Mingos rules, possessing less than the expected 170 cluster valence electrons (CVEs. Judging from IR monitoring, the two species can be obtained one from the other by switching between N2 and CO atmosphere, making [Sb@Rh12(CO27]3− a spontaneous CO-releasing molecule. Finally, the study of the chemical reactivity of [Sb@Rh12(CO27]3− with PPh3 allowed us to obtain the new [{Sb@Rh12Sb(CO25}2Rh(CO2PPh3]7− dimeric compound, for which we herein report the full X-ray structural and 31P NMR analyses.

Development in Zn4Sb-based thermoelectric materials

DEFF Research Database (Denmark)

Yin, Hao

or thermopower,  the electrical conductivity, the thermal conductivity and T the absolute temperature. The best thermoelectrics are heavily doped semiconductors with high thermoelectric power factors and low thermal conductivities, known as “Phonon Glasses Electrical Crystals”. Zn4Sb3 is one such material......-section. The following part reports the effect of nano-particles on the thermoelectric properties and thermal stability of Zn4Sb3. Though TiO2 nano particles have remarkably enhanced the stability, the thermoelectric performance of all the nano-composites deteriorates. Optimization of the content of the nano...

Compositional Dependence Of Hardness Of Ge-Sb-Se Glass For Molded Lens Applications

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Park J.K.

2015-06-01

Full Text Available Chalcogenide glass in the ternary Ge-Sb-Se system is inherently moldable, thus being considered as a strong candidate material for use in infrared-transmitting lens applications from the viewpoint of thermal and mechanical stability. In an effort to experimentally determine compositional region suitable for the molded lens applications, we evaluate its compositional dependence of hardness. Among the constituent atoms, Ge content turns out to exert a most conspicuous correlation with hardness. This phenomenological behavior is then explained in connection with the structural evolution that Ge brings about.

Reactive ion etching of GaSb, (Al,Ga)Sb, and InAs for novel device applications

International Nuclear Information System (INIS)

LaTulipe, D.C.; Frank, D.J.; Munekata, H.

1991-01-01

Although a variety of novel device proposals for GaSb/(Al,Ga)Sb/InAs heterostructures have been made, relatively little is known about processing these materials. The authors of this paper have studied the reactive ion etching characteristics of GaSb, (Al,Ga)Sb, and InAs in both methane/hydrogen and chlorine gas chemistries. At conditions similar to those reported elsewhere for RIE of InP and GaAs in CH 4 /H 2 , the etch rate of (Al,Ga)Sb was found to be near zero, while GaSb and InAs etched at 200 Angstrom/minute. Under conditions where the etch mechanism is primarily physical sputtering, the three compounds etch at similar rates. Etching in Cl 2 was found to yield anistropic profiles, with the etch rate of (Al,Ga)Sb increasing with Al mole fraction, while InAs remains unetched. Damage to the InAs stop layer was investigated by sheet resistance and mobility measurements. These etching techniques were used to fabricate a novel InAs- channel FET composed of these materials. Several scanning electron micrographs of etching results are shown along with preliminary electrical characteristics

Crystal structure and electrical conduction of the new organic-inorganic compound (CH2)2(NH3)2CdI4

Science.gov (United States)

Zhang, Liuqi; Wang, Jilin; Han, Feifei; Mo, Shuyi; Long, Fei; Gao, Yihua

2018-03-01

The new organic-inorganic compound (CH2)2(NH3)2CdI4 was prepared by slow evaporation method using a mixture solution of CdI2 and ethylenediamine iodide (EDAI) in the γ-butyrolactone (GBL). The synthesized compound was further characterized by single crystal diffraction, Infrared (IR) and Raman spectroscopy, energy dispersive spectrometer (EDS), X-Ray photoelectron spectroscopy (XPS) and thermogravimetric analysis. The relaxation behavior and conductivity mechanism of (CH2)2(NH3)2CdI4 was studied by the electrical impedance spectroscopy. The results indicated that (CH2)2(NH3)2CdI4 had a monoclinic structure with space group P21/c at room temperature. The complex impedance plotted as semicircle arcs and the proposed electrical equivalent circuit was to interpret the impedance behavior at different temperatures. The electrical equivalent circuit was made of a parallel combination of resistance (R) and fractal capacitance (CPE). Furthermore, the alternating current conductivity of the sample obeyed the Jonscher's law: σf =σdc + Afs and the conduction could be attributed to the correlated barrier hopping (CBH) model.

The Enzyme Activity and Substrate Specificity of Two Major Cinnamyl Alcohol Dehydrogenases in Sorghum (Sorghum bicolor), SbCAD2 and SbCAD4.

Science.gov (United States)

Jun, Se-Young; Walker, Alexander M; Kim, Hoon; Ralph, John; Vermerris, Wilfred; Sattler, Scott E; Kang, ChulHee

2017-08-01

Cinnamyl alcohol dehydrogenase (CAD) catalyzes the final step in monolignol biosynthesis, reducing sinapaldehyde, coniferaldehyde, and p -coumaraldehyde to their corresponding alcohols in an NADPH-dependent manner. Because of its terminal location in monolignol biosynthesis, the variation in substrate specificity and activity of CAD can result in significant changes in overall composition and amount of lignin. Our in-depth characterization of two major CAD isoforms, SbCAD2 (Brown midrib 6 [bmr6]) and SbCAD4, in lignifying tissues of sorghum ( Sorghum bicolor ), a strategic plant for generating renewable chemicals and fuels, indicates their similarity in both structure and activity to Arabidopsis ( Arabidopsis thaliana ) CAD5 and Populus tremuloides sinapyl alcohol dehydrogenase, respectively. This first crystal structure of a monocot CAD combined with enzyme kinetic data and a catalytic model supported by site-directed mutagenesis allows full comparison with dicot CADs and elucidates the potential signature sequence for their substrate specificity and activity. The L119W/G301F-SbCAD4 double mutant displayed its substrate preference in the order coniferaldehyde > p -coumaraldehyde > sinapaldehyde, with higher catalytic efficiency than that of both wild-type SbCAD4 and SbCAD2. As SbCAD4 is the only major CAD isoform in bmr6 mutants, replacing SbCAD4 with L119W/G301F-SbCAD4 in bmr6 plants could produce a phenotype that is more amenable to biomass processing. © 2017 American Society of Plant Biologists. All Rights Reserved.

Colloidal synthesis and photophysics of M{sub 3}Sb{sub 2}I{sub 9} (M=Cs and Rb) nanocrystals. Lead-free perovskites

Energy Technology Data Exchange (ETDEWEB)

Pal, Jaya; Manna, Suman; Nag, Angshuman [Department of Chemistry, Indian Institute of Science Education and Research (IISER), Pune (India); Mondal, Anirban; Adarsh, K.V. [Department of Physics, Indian Institute of Science Education and Research (IISER), Bhopal (India); Das, Shyamashis [Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore (India)

2017-11-06

Herein we report the colloidal synthesis of Cs{sub 3}Sb{sub 2}I{sub 9} and Rb{sub 3}Sb{sub 2}I{sub 9} perovskite nanocrystals, and explore their potential for optoelectronic applications. Different morphologies, such as nanoplatelets and nanorods of Cs{sub 3}Sb{sub 2}I{sub 9}, and spherical Rb{sub 3}Sb{sub 2}I{sub 9} nanocrystals were prepared. All these samples show band-edge emissions in the yellow-red region. Exciton many-body interactions studied by femtosecond transient absorption spectroscopy of Cs{sub 3}Sb{sub 2}I{sub 9} nanorods reveals characteristic second-derivative-type spectral features, suggesting red-shifted excitons by as much as 79 meV. A high absorption cross-section of ca. 10{sup -15} cm{sup 2} was estimated. The results suggest that colloidal Cs{sub 3}Sb{sub 2}I{sub 9} and Rb{sub 3}Sb{sub 2}I{sub 9} nanocrystals are potential candidates for optical and optoelectronic applications in the visible region, though a better control of defect chemistry is required for efficient applications. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

Effects upon metabolic pathways and energy production by Sb(III and As(III/Sb(III-oxidase gene aioA in Agrobacterium tumefaciens GW4.

Directory of Open Access Journals (Sweden)

Jingxin Li

Full Text Available Agrobacterium tumefaciens GW4 is a heterotrophic arsenite [As(III]/antimonite [Sb(III]-oxidizing strain. The As(III oxidase AioAB is responsible for As(III oxidation in the periplasm and it is also involved in Sb(III oxidation in Agrobacterium tumefaciens 5A. In addition, Sb(III oxidase AnoA and cellular H2O2 are also responsible for Sb(III oxidation in strain GW4. However, the deletion of aioA increased the Sb(III oxidation efficiency in strain GW4. In the present study, we found that the cell mobility to Sb(III, ATP and NADH contents and heat release were also increased by Sb(III and more significantly in the aioA mutant. Proteomics and transcriptional analyses showed that proteins/genes involved in Sb(III oxidation and resistance, stress responses, carbon metabolism, cell mobility, phosphonate and phosphinate metabolism, and amino acid and nucleotide metabolism were induced by Sb(III and were more significantly induced in the aioA mutant. The results suggested that Sb(III oxidation may produce energy. In addition, without periplasmic AioAB, more Sb(III would enter bacterial cells, however, the cytoplasmic AnoA and the oxidative stress response proteins were significantly up-regulated, which may contribute to the increased Sb(III oxidation efficiency. Moreover, the carbon metabolism was also activated to generate more energy against Sb(III stress. The generated energy may be used in Sb transportation, DNA repair, amino acid synthesis, and cell mobility, and may be released in the form of heat.

Crystal structure and bonding characteristics of In-doped β-Zn4Sb3

International Nuclear Information System (INIS)

Tang, Dingguo; Zhao, Wenyu; Cheng, Sudan; Wei, Ping; Yu, Jian; Zhang, Qingjie

2012-01-01

The effects of indium impurity on the crystal structure and bonding characteristics of In-doped β-Zn 4 Sb 3 were investigated by powder X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). The XRD Rietveld refinement indicates that the indium impurity preferentially substitutes one of Sb atoms in Sb–Sb dimer at the 12c Sb(2) site and simultaneously leads to the increase of Zn occupancy. The observations of binding energy shift and a new valence state in Sb 3d core-level XPS spectra can be attributed to the charge transfer from In and Zn to Sb. As a result, more electropositive Zn atoms are needed to maintain the charge balance. The reduction of the lattice thermal conductivity is ascribed to the formation of the asymmetric Sb–In bond, resulting in much low lattice thermal conductivity of 0.49 W −1 K −1 of Zn 4 Sb 2.96 In 0.04 . - Graphical abstract: The indium impurity substitutes one of Sb atoms in Sb–Sb dimer, resulting the charge transfer from In to Sb, which leads to the binding energy of Sb 3d core level XPS spectra shift to low value. Highlights: ► The indium impurity preferentially substitutes one of Sb atoms in Sb–Sb dimer at the 12c Sb(2) site. ► The occupancy of Zn increases by the In substitution for Sb, whereas that of Sb keeps constant. ► The binding energy of Sb 3d shifts to low value. ► The charge transfer occurs from In and Zn to Sb.

Photoinduced second harmonic generation of LaFe4Sb12near spin fluctuated critical points

International Nuclear Information System (INIS)

Nouneh, K.; Viennois, R.; Kityk, I.V.; Terki, F.; Charar, S.; Benet, S.; Paschen, S.

2004-01-01

The temperature dependence of the resistivity, the Seebeck coefficient and photoinduced second harmonic generation (PISHG) are studied near the quantum critical point in the skutterudite compound LaFe 4 Sb 12 , possessing increased spin fluctuations. We observed a large maximum of the PISHG at a temperature of about 15 K. The PISHG signal increases substantially below 35 K. We found a correlation between the temperature dependences of PISHG, resistivity and Seebeck coefficient. We proposed a phenomenological explanation for the occurrence of the PISHG signal in LaFe 4 Sb 12 implying strong spin fluctuations exist in this system, which may present some interest for the study of other spin fluctuation systems. Physical insight into the phenomenon observed is grounded in the participation of anharmonic electron-phonon and electron-paramagnon interactions stimulated by inducing light in the interactions with the photoexcited dipole moments. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Rare-earth (R) and transition metals (d) based skutterudites RM4Sb12: new materials for thermoelectric power generation; Etude de skutterudites de terres-rares (R) et de metaux d (M) du type RM4Sb12: de nouveaux materiaux thermoelectriques pour la generation d'electricite

Energy Technology Data Exchange (ETDEWEB)

Berardan, D.

2004-07-15

This thesis presents the physical and thermoelectric properties of new skutterudite compounds, with general formula R{sub y-p}R'{sub p}Fe{sub 4-x}(Co/Ni){sub x}Sb{sub 12} (R and R' = Ce, Yb, Ba, La). It shows that Yb valence state decreases when Yb fraction increases. However, it does not depend on the temperature, which evidences a mixed valence state (two different valence states for two distinct crystallographic sites at a local point of view). Ce is always trivalent in these compounds. The character of the dominant interactions changes from antiferromagnetic to ferromagnetic when one goes from trivalent cerium or lanthanum to nearly divalent ytterbium or divalent barium. The effective paramagnetic moment has been separated into three contributions originating from Ce, Yb and [Fe{sub 4}Sb{sub 12}]. The last one does not depend on the nature or on the valence state or R and R' atoms, but it decreases when Ni substitutes Fe. A magnetic transition occurs at 6.5 K for R = Yb and Ba, possibly to a spin glass state. Electrical and thermal transport properties have been determined from 5 K to 800 K, and the materials properties of the materials have been discussed concerning thermoelectric power generation. The power factor, and the thermoelectric figure of merit ZT are increased in Ce{sub y}/2Yb{sub y}/2Fe{sub 4-x}(Co/Ni){sub x}Sb{sub 12} type skutterudites as compared to R{sub y}Fe{sub 4-x}(Co/Ni){sub x}Sb{sub 12} type skutterudites. (author)

Radioiodinated SB 207710 as a radioligand in vivo: imaging of brain 5-HT{sub 4} receptors with SPET

Energy Technology Data Exchange (ETDEWEB)

Pike, Victor W. [MRC Cyclotron Unit, Imperial College School of Medicine, Hammersmith Hospital, Ducane Road, W12 0NN, London (United Kingdom); PET Radiopharmaceutical Sciences Section, Molecular Imaging Branch, National Institute of Mental Health, National Institutes of Health, Building 10, Room B3 C346A, 10 Center Drive, MD 20892-1003, Bethesda (United States); Halldin, Christer; Nobuhara, Kenji; Swahn, Carl-Gunnar; Karlsson, Per; Olsson, Hans; Larsson, Stig; Schnell, Per-Olof; Farde, Lars [Department of Clinical Neuroscience, Psychiatry Section, Karolinska Institutet, Karolinska Hospital, 17176, Stockholm (Sweden); Hiltunen, Julka [MAP Medical Technologies, Oy, Tikkakoski (Finland); Mulligan, Rachel S. [MRC Cyclotron Unit, Imperial College School of Medicine, Hammersmith Hospital, Ducane Road, W12 0NN, London (United Kingdom); Institute of Psychiatry, SE 8AF, De Crespigny Park, Denmark Hill, London (United Kingdom); Centre for PET, Austin and Repatriation Medical Centre, Studley Road, Melbourne VIC 3084 (Australia); Hume, Susan P.; Hirani, Ella [MRC Cyclotron Unit, Imperial College School of Medicine, Hammersmith Hospital, Ducane Road, W12 0NN, London (United Kingdom); Imaging Research Solutions Ltd., Cyclotron Building, Hammersmith Hospital, Ducane Road, W12 0NN, London (United Kingdom); Whalley, Jaqueline [MRC Cyclotron Unit, Imperial College School of Medicine, Hammersmith Hospital, Ducane Road, W12 0NN, London (United Kingdom); Pilowsky, Lyn S. [Institute of Psychiatry, SE 8AF, De Crespigny Park, Denmark Hill, London (United Kingdom); Institute of Nuclear Medicine, Royal Free and University College, Medical School, Mortimer Street, W1N 8AA, London (United Kingdom); Ell, Peter J. [Institute of Nuclear Medicine, Royal Free and University College, Medical School, Mortimer Street, W1N 8AA, London (United Kingdom)

2003-11-01

Single-photon emission tomography (SPET) and positron emission tomography (PET), when coupled to suitable radioligands, are uniquely powerful for investigating the status of neurotransmitter receptors in vivo. The serotonin subtype-4 (5-HT{sub 4}) receptor has discrete and very similar distributions in rodent and primate brain. This receptor population may play a role in normal cognition and memory and is perhaps perturbed in some neuropsychiatric disorders. SB 207710 [(1-butyl-4-piperidinylmethyl)-8-amino-7-iodo-1,4-benzodioxan-5-carboxylate] is a selective high-affinity antagonist at 5-HT{sub 4} receptors. We explored radioiodinated SB 207710 as a possible radioligand for imaging 5-HT{sub 4} receptors in vivo. Rats were injected intravenously with iodine-125 labelled SB 207710, euthanised at known times and dissected to establish radioactivity content in brain tissues. Radioactivity entered brain but cleared rapidly and to a high extent from blood and plasma. Between 45 and 75 min after injection, the ratios of radioactivity concentration in each of 12 selected brain tissues to that in receptor-poor cerebellum correlated with previous measures of 5-HT{sub 4} receptor density distribution in vitro. The highest ratio was about 3.4 in striatum. SB 207710 was labelled with iodine-123 by an iododestannylation procedure. A cynomolgus monkey was injected intravenously with [{sup 123}I]SB 207710 and examined by SPET. Maximal whole brain uptake of radioactivity was 2.3% of the injected dose at 18 min after radioligand injection. Brain images acquired between 9 and 90 min showed high radioactivity uptake in 5-HT{sub 4} receptor-rich regions, such as striatum, and low uptake in receptor-poor cerebellum. At 169 min the ratio of radioactivity concentration in striatum to that in cerebellum was 4.0. In a second SPET experiment, the cynomolgus monkey was pretreated with a selective 5-HT{sub 4} receptor antagonist, SB 204070, at 20 min before [{sup 123}I]SB 207710 injection

Optical waveguide based on amorphous Er{sup 3+}-doped Ga-Ge-Sb-S(Se) pulsed laser deposited thin films

Energy Technology Data Exchange (ETDEWEB)

Nazabal, V., E-mail: virginie.nazabal@univ-rennes1.f [Sciences Chimiques de Rennes (SCR), UMR CNRS 6226, Equipe Verres et Ceramiques, Universite de Rennes 1, Rennes (France); Nemec, P. [Department of General and Inorganic Chemistry and Research Center, Faculty of Chemical Technology, University of Pardubice, Legions Sq. 565, 53210, Pardubice (Czech Republic); Jurdyc, A.M [Laboratoire de Physico-Chimie des Materiaux Luminescents (LPCML), UMR CNRS 5620, Universite Claude Bernard-Lyon 1, Villeurbanne (France); Zhang, S.; Charpentier, F. [Sciences Chimiques de Rennes (SCR), UMR CNRS 6226, Equipe Verres et Ceramiques, Universite de Rennes 1, Rennes (France); Lhermite, H. [IETR-Microelectronique, UMR CNRS 6251, Universite de Rennes 1, 35042 Rennes (France); Charrier, J. [FOTON, UMR 6082-ENSSAT, UMR CNRS 6251, Universite de Rennes 1, 35042 Rennes (France); Guin, J.P. [LARMAUR, UMR CNRS 6251, Universite de Rennes 1, 35042 Rennes (France); Moreac, A. [Institut de Physique de Rennes, UMR CNRS 6251, Universite de Rennes 1, 35042 Rennes (France); Frumar, M. [Department of General and Inorganic Chemistry and Research Center, Faculty of Chemical Technology, University of Pardubice, Legions Sq. 565, 53210, Pardubice (Czech Republic); Adam, J.-L. [Sciences Chimiques de Rennes (SCR), UMR CNRS 6226, Equipe Verres et Ceramiques, Universite de Rennes 1, Rennes (France)

2010-06-30

Amorphous chalcogenide films play a motivating role in the development of integrated planar optical circuits due to their potential functionality in near infrared (IR) and mid-IR spectral regions. More specifically, the photoluminescence of rare earth ions in amorphous chalcogenide films can be used in laser and amplifier devices in the IR spectral domain. The aim of the present investigation was to optimize the deposition conditions for the fabrication of undoped and Er{sup 3+} doped sulphide and selenide thin films with nominal composition Ga{sub 5}Ge{sub 20}Sb{sub 10}S(Se){sub 65} or Ga{sub 5}Ge{sub 23}Sb{sub 5}S{sub 67} by pulsed laser deposition (PLD). The study of compositional, morphological and structural characteristics of the layers was realized by scanning electron microscopy-energy dispersive spectroscopy, atomic force microscopy and Raman spectroscopy analyses, respectively. Some optical properties (transmittance, index of refraction, optical band gap, etc.) of prepared chalcogenide films and optical losses were investigated as well. The clear identification of near-IR photoluminescence of Er{sup 3+} ions was obtained for both selenide and sulphide films. The decay of the {sup 4}I{sub 13/2} {yields} {sup 4}I{sub 15/2} transition at 1.54 {mu}m in Er{sup 3+} doped Ga{sub 5}Ge{sub 20}Sb{sub 10}S{sub 65} PLD sulphide films was studied to assess the effects of film thickness, rare earth concentration and multilayer PLD deposition on their spectroscopic properties.

Synthesis and thermoelectric performance of a p-type Bi0.4Sb1.6Te3 material developed via mechanical alloying

International Nuclear Information System (INIS)

Jimenez, Sandra; Perez, Jose G.; Tritt, Terry M.; Zhu, Song; Sosa-Sanchez, Jose L.; Martinez-Juarez, Javier; López, Osvaldo

2014-01-01

Highlights: • This paper shows a Bi 1.6 Sb 0.4 Te 3 alloy prepared by MA-SPS process. • A ZT value of about 1.2–1.3 around 360 K was achieved for this compound. • The lower sintering process was carried out in a short time. • The resulting material has a very fine microstructure and high density. - Abstract: A p-type Bi 0.4 Sb 1.6 Te 3 thermoelectric compound was fabricated via mechanical alloying of bismuth, antimony and tellurium elemental powders as starting materials. The mechanically alloyed compositions were sintered through a spark-plasma sintering (SPS) process. The effect of the milling time was investigated. In order to characterize the powders obtained via mechanical alloying, X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS) analysis were used. The morphological evolution was studied by scanning electron microscopy (SEM). Results showed that the p-type Bi 0.4 Sb 1.6 Te 3 compound was formed after 2 h of milling. Further, the variation of milling time showed that the synthesized phase was stable. All the powders exhibit the same morphology albeit with slight differences. Measurements of the electrical resistivity, Seebeck coefficient and thermal conductivity were performed in the temperature range 300–520 K for the SPS samples. The resulting thermoelectric figure of merit ZT reaches a maximum of 1.2 at 360 K for the p-type bulk material with a 5 h milling time. This study demonstrates the possibility of preparing thermoelectric materials of high performance and short processing time

Transport properties of partially-filled Ce{sub y}Co{sub 4}Sb{sub 12}

Energy Technology Data Exchange (ETDEWEB)

Uher, C; Chen, B; Hu, S; Morelli, D T; Meisner, G P

1997-07-01

The authors have investigated the magnetic and transport properties of Ce{sub y}Co{sub 4}Sb{sub 12} filled skutterudites with the filling fraction y {le} 0.1. These compounds are n-type materials that develop a magnetic moment upon the presence of trivalent cerium. Cerium has a strong influence on all transport properties and even in small amounts it drastically reduces the lattice thermal conductivity. The resulting figures of merit are comparable to the values established previously for the p-type filled skutterudites.

{4,4′,6,6′-Tetraiodo-2,2′-[(2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene]diphenolato}nickel(II

Directory of Open Access Journals (Sweden)

Hadi Kargar

2012-07-01

Full Text Available The asymmetric unit of the title compound, [Ni(C19H16I4N2O2], comprises half of a Schiff base complex. The NiII atom is located on a twofold rotation axis which also bisects the central C atom of the 2,2-dimethylpropane group of the ligand. The geometry around the NiII atom is distorted square-planar, with a dihedral angle of 21.7 (3° between the symmetry-related N/Ni/O coordination planes. The dihedral angle between the symmetry-related benzene rings is 27.9 (3°. In the crystal, short intermolecular I...I [3.8178 (9 and 3.9013 (10 Å] interactions are present.

Unprecedented connection mode of [V{sub 16}Sb{sub 4}O{sub 42}(H{sub 2}O)]{sup 8-} cluster anions by Mn{sup 2+} centered complexes. Solvothermal synthesis and properties of {[Mn(teta)]_4V_1_6Sb_4O_4_2(H_2O)}{sub n}.[(H{sub 2}O){sub 12}]{sub n}

Energy Technology Data Exchange (ETDEWEB)

Rasmussen, Maren; Naether, Christian; Bensch, Wolfgang [Institute of Inorganic Chemistry, Christian-Albrechts-University of Kiel (Germany); Leusen, Jan van; Koegerler, Paul [Institute of Inorganic Chemistry, RWTH Aachen University, Aachen (Germany)

2017-11-17

The new compound {[Mn(teta)]_4V_1_6Sb_4O_4_2}{sub n}.[(H{sub 2}O){sub 12}]{sub n} (teta = triethylenetetraamine) was synthesized under solvothermal conditions. The crystal structure features the high nuclearity [V{sub 16}{sup IV}Sb{sub 4}{sup III}O{sub 42}(H{sub 2}O)]{sup 8-} cluster anion, which consists of two rings composed of 8 edge-sharing VO{sub 5} polyhedra. The rings are perpendicular to each other generating four niches, which are occupied by two VO{sub 5} pyramids and two handle-like Sb{sub 2}O{sub 5} units. The two unique anions are each surrounded by eight Mn{sup 2+} centered complexes via Mn-O{sub term}-V bonds. Such an expansion has never been observed in heterometal polyoxovanadate chemistry. The connection mode between cluster anions and complex cations generates two individual layers stacked onto each other. Between the layers weak Sb..O contacts are observed. The crystal water molecules are mainly located in the empty space between the layers. Upon heating H{sub 2}O molecules are removed, while the crystal structure remains intact. The magnetic behavior is dominated by strong antiferromagnetic exchange interactions between the central V{sup 4+} ions, while the interaction between the cluster anion and central Mn{sup 2+} ions is significantly less pronounced. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Superlattice-like SnSb{sub 4}/Ga{sub 3}Sb{sub 7} thin films for ultrafast switching phase-change memory application

Energy Technology Data Exchange (ETDEWEB)

Hu, Yifeng [Tongji University, Key Laboratory of Advanced Civil Engineering Materials of Ministry of Education, Functional Materials Research Laboratory, School of Materials Science and Engineering, Shanghai (China); Jiangsu University of Technology, School of Mathematics and Physics, Changzhou (China); He, Zifang; Zhai, Jiwei [Tongji University, Key Laboratory of Advanced Civil Engineering Materials of Ministry of Education, Functional Materials Research Laboratory, School of Materials Science and Engineering, Shanghai (China); Wu, Pengzhi; Lai, Tianshu [Sun Yat-Sen University, State Key Laboratory of Optoelectronic Materials and Technology, Department of Physics, Guangzhou (China); Song, Sannian; Song, Zhitang [Chinese Academy of Sciences, State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Micro-system and Information Technology, Shanghai (China)

2015-11-15

The carrier concentration of Sb-rich phase SnSb{sub 4}, Ga{sub 3}Sb{sub 7} and superlattice-like [SnSb{sub 4}(3.5 nm)/Ga{sub 3}Sb{sub 7}(4 nm)]{sub 7} (SLL-7) thin films as a function of annealing temperature was investigated to explain the reason of resistance change. The activation energy for crystallization was calculated with a Kissinger equation to estimate the thermal stability. In order to illuminate the transition mechanisms, the crystallization kinetics of SLL-7 were explored by using Johnson-Mehl-Avrami theory. The obtained values of Avrami indexes indicate that a one-dimensional growth-dominated mechanism is responsible for the set transition of SLL-7 thin film. X-ray diffractometer and Raman scattering spectra were recorded to investigate the change of crystalline structure. The measurement of atomic force microscopy indicated that SLL-7 thin film has a good smooth surface. A picosecond laser pump-probe system was used to test and verify phase-change speed of the SLL-7 thin film. (orig.)

Synthesis, linear and nonlinear optical properties of phosphonato-substituted bithiophenes derived from 2,2'-biphenol.

Science.gov (United States)

Freeman, Jason L; Zhao, Qun; Zhang, Yuanli; Wang, Jianwei; Lawson, Christopher M; Gray, Gary M

2013-10-21

Two new series of phosphonato-substituted bithiophenes, BpP(X)(C4H2S)2H and BpP(X)(C4H2S)2P(X)Bp (Bp = 2,2'-C12H8O2, X = O, S, Se), have been synthesized and characterized using linear absorption and emission spectra, and third-order nonlinear absorption measurements at 430 nm with 27 ps laser pulses. The compounds were synthesized in three steps: (1) reacting lithiated bithiophene with (Et2N)2PCl; (2) reacting the product from the first step with biphenol; and (3) reacting the product from the second step with the appropriate chalcogen. The X-ray crystal structures of two of the compounds, BpP(O)(C4H2S)2P(O)Bp and BpP(Se)(C4H2S)2P(Se)Bp, are reported and show a number of intermolecular π-π interactions. The linear absorption spectra, emission spectra, and emission quantum yields show distinct trends with respect to the chalcogen and the number of phosphorus substituents attached to the 2,2'-bithiophene ring. The compounds show emission maxima at wavelengths ranging from 380-400 nm and, BpP(S)(C4H2S)2H shows a 23-fold increase in fluorescence quantum yield relative to that of 2,2'-bithiophene. Fluorescence lifetimes and radiative and non-radiative decay rate constants for the first singlet excited state have been extracted from the quantum yields using time-dependent DFT calculations. Nonlinear transmission measurements indicate that all of the compounds show nonlinear absorption at 430 nm with 27 ps laser pulses in spite of their low solubilities. Notably, the nonlinear absorption threshold of a 0.16 mol L(-1) CH2Cl2 solution of BpP(Se)(C4H2S)2H is 0.9 J cm(-2). The excellent emission quantum yields and good nonlinear absorptions make these compounds promising candidates for optical power limiting applications and as host materials for violet-blue organic light emitting diodes.

Study of interatomic potential and thermal structural properties of β-Zn4Sb3

International Nuclear Information System (INIS)

Li, Guodong; Li, Yao; Liu, Lisheng; Zhang, Qingjie; Zhai, Pengcheng

2012-01-01

Highlights: ► The multi-body interatomic potentials of various models of β-Zn 4 Sb 3 have been developed to describe atomic interactions. ► The radial distribution function shows that the 10% vacancy of Zn site leads to the disorder of β-Zn 4 Sb 3 . ► The 10% vacancy of Zn site is the main cause of the exceptional low thermal conductivity. -- Abstract: Previous experimental research shows that the disordered Zn atoms in β-Zn 4 Sb 3 may have an important influence on its exceptionally low thermal conductivity and easily occurred phase transition. So the present work aims to study the influence of disordered Zn atoms on thermodynamics properties of β-Zn 4 Sb 3 by using molecular dynamics (MD) method. Firstly, based on first principles calculation and experimental results, the interatomic potentials of β-Zn 4 Sb 3 and MD analysis method are established, and the feasibility is verified. Then, the influence of disordered Zn atoms on thermal conductivity of β-Zn 4 Sb 3 is studied in detail. The simulation results indicate that the 10% vacant Zn atoms is the main reason for the exceptionally low thermal conductivity of β-Zn 4 Sb 3 , and it seems that the interstitial Zn atoms have little effect on its thermal conductivity.

Sb{sub 7}Te{sub 3}/ZnSb multilayer thin films for high thermal stability and long data retention phase-change memory

Energy Technology Data Exchange (ETDEWEB)

Chen, Shiyu; Wu, Weihua [Functional Materials Research Laboratory, School of Materials Science & Engineering, Tongji University, Shanghai 201804 (China); Zhai, Jiwei, E-mail: apzhai@tongji.edu.cn [Functional Materials Research Laboratory, School of Materials Science & Engineering, Tongji University, Shanghai 201804 (China); Song, Sannian; Song, Zhitang [State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Micro-system and Information Technology, Chinese Academy of Science, Shanghai 200050 (China)

2017-04-15

Highlights: • Sb{sub 7}Te{sub 3} (ST) provides a fast crystallization speed, low melting temperature. • The Sb{sub 7}Te{sub 3}/ZnSb films exhibits faster crystallization speed, high thermal stability. • The calculated temperature for 10-year data retention is about 127 {sup o}C. • The Sb{sub 7}Te{sub 3}/ZnSb multilayer configuration with low power consumption. - Abstract: Phase-change memory is regard as one of the most promising candidates for the next-generation non-volatile memory. In this work, we proposed a Sb{sub 7}Te{sub 3}/ZnSb multilayer thin films to improve the thermal stability of Sb-rich Sb{sub 3}Te{sub 7}. The sheet resistance ratio between amorphous and crystalline states reached up to 4 orders of magnitude. With regard to the thermal stability, the calculated temperature for 10-year data retention is about 127 °C. The threshold current and threshold voltage of a cell based on Sb{sub 7}Te{sub 3}/ZnSb are 6.9 μA and 1.9 V, respectively. The lower RESET power is presented in the PCM cells of Sb{sub 7}Te{sub 3}/ZnSb films, benefiting from its high resistivity.

AC conductivity and dielectric properties of amorphous GexSb40-xSe60 thin films

International Nuclear Information System (INIS)

Atyia, H.E.; Farid, A.M.; Hegab, N.A.

2008-01-01

Measurements of AC conductivity and dielectric properties have been made for chalcogenide film samples of Ge x Sb 40-x Se 60 (with x=0, 10 and 20 at%) at different temperatures (303-393 K) and various frequencies (10 2 -10 5 Hz). It was found that the AC conductivity obeys the law σ(ω, T)=Aω s . The exponent s 1 and dielectric loss ε 2 were found to decrease with frequency and increase with temperature. The maximum barrier height W M was calculated from dielectric measurements according to the Guintini equation. It was found that the obtained value of W m agrees with that proposed by the theory of hopping of charge carriers over potential barrier as suggested by Elliott in case of chalcogenide glasses. The density of localized states N(E F ) has also been calculated for the studied compositions. The effect of decreasing the Sb content at the expense of the Ge content was investigated for the obtained results of the studied parameters

Observation of strong ferromagnetism in the half-Heusler compound CoTiSb system

Energy Technology Data Exchange (ETDEWEB)

Sedeek, K., E-mail: KamiliaSedeek@yahoo.com; Hantour, H.; Makram, N.; Said, Sh. A.

2016-06-01

Strong ferromagnetism has been detected in the semiconducting half-Heusler CoTiSb compound. The synthesis process was carried out by direct fusion of highly pure Co, Ti, and Sb in an evacuated quartz tube. The structural, micro structural and magnetic properties were investigated. The crystal structure was refined from X-ray powder diffraction data by the Rietveld method. Applying the search match program, three nano-crystalline phases of CoTiSb, Ti{sub 3}Sb and CoTi{sub 2} (50%, 33.3% and 16.7% respectively) were identified for the prepared system. The term “phase” is used to address the co-existence of different stable chemical composition for the same half-Heusler alloy. The scanning electron microscope SEM and the high resolution transmission electron microscope HR-TEM were applied to characterize the morphology, size, shape, crystallinity and lattice spacing. A mixture of ordered and disordered arrangement was detected. Well defined nano-crystalline structure with an average interatomic distance equals 0.333 nm and sharp diffraction spots were measured. Contrary to this, the HR-TEM and electron diffraction image shows distorted structured planes and smeared halo surrounded by weak rings. Thermo-magnetic measurements (M–T) have been measured between 640 °K and 920 °K. Clear magnetic phase transition is detected above 900 °K (T{sub c}), in addition to a second possible phase transition (T{sub FF}) around 740 °K. The latter is clarified by plotting ΔM/ΔT vs. T. To determine the type of the detected phase transitions, the field dependence of magnetization was measured at 300 °K and 740 °K. Arrot plots (M{sup 2}−H/M) confirm the ferromagnetic character at both temperatures. It may be reasonable to assume the T{sub FF} transition as an additional ferromagnetic contribution stemming from some sort of exchange interactions. A tentative magnetic phase diagram is given. Overall, the present results suggest that the prepared multiphases CoTiSb system does

Structural and Electronic Features of Sb-Based Electrode Materials: 121Sb Moessbauer Spectrometry

International Nuclear Information System (INIS)

Ionica, C. M.; Aldon, L.; Lippens, P. E.; Morato, F.; Olivier-Fourcade, J.; Jumas, J.-C.

2004-01-01

Lithium insertion mechanisms in two antimony based compounds: CoSb 3 and CoSb have been studied by means of 121 Sb Moessbauer spectrometry. Structural and electronic modifications induced by insertion of lithium have been characterised for different depths of discharge. In all cases the insertion mechanisms can be described from several steps. In the first step antimony is partially dispersed in the metallic matrix with amorphisation of the electrode material and in a second step we can observe the alloy forming (Li 3 Sb). However this amorphous alloy remains in interaction with the matrix allowing then a good reversibility.

Tav4SB: integrating tools for analysis of kinetic models of biological systems.

Science.gov (United States)

Rybiński, Mikołaj; Lula, Michał; Banasik, Paweł; Lasota, Sławomir; Gambin, Anna

2012-04-05

Progress in the modeling of biological systems strongly relies on the availability of specialized computer-aided tools. To that end, the Taverna Workbench eases integration of software tools for life science research and provides a common workflow-based framework for computational experiments in Biology. The Taverna services for Systems Biology (Tav4SB) project provides a set of new Web service operations, which extend the functionality of the Taverna Workbench in a domain of systems biology. Tav4SB operations allow you to perform numerical simulations or model checking of, respectively, deterministic or stochastic semantics of biological models. On top of this functionality, Tav4SB enables the construction of high-level experiments. As an illustration of possibilities offered by our project we apply the multi-parameter sensitivity analysis. To visualize the results of model analysis a flexible plotting operation is provided as well. Tav4SB operations are executed in a simple grid environment, integrating heterogeneous software such as Mathematica, PRISM and SBML ODE Solver. The user guide, contact information, full documentation of available Web service operations, workflows and other additional resources can be found at the Tav4SB project's Web page: http://bioputer.mimuw.edu.pl/tav4sb/. The Tav4SB Web service provides a set of integrated tools in the domain for which Web-based applications are still not as widely available as for other areas of computational biology. Moreover, we extend the dedicated hardware base for computationally expensive task of simulating cellular models. Finally, we promote the standardization of models and experiments as well as accessibility and usability of remote services.

Quaternary selenostannates Na{sub 2-x}Ga{sub 2-x}Sn{sub 1+x}Se{sub 6} and AGaSnSe{sub 4} (A=K, Rb, and Cs) through rapid cooling of melts. Kinetics versus thermodynamics in the polymorphism of AGaSnSe{sub 4}

Energy Technology Data Exchange (ETDEWEB)

Hwang, S -J; Iyer, R G; Kanatzidis, M G

2004-10-01

The quaternary alkali-metal gallium selenostannates, Na{sub 2-x}Ga{sub 2-x}Sn{sub 1+x}Se{sub 6} and AGaSnSe{sub 4} (A=K, Rb, and Cs), were synthesized by reacting alkali-metal selenide, Ga, Sn, and Se with a flame melting-rapid cooling method. Na{sub 2-x}Ga{sub 2-x}Sn{sub 1+x}Se{sub 6} crystallizes in the non-centrosymmetric space group C2 with cell constants a=13.308(3) A, b=7.594(2) A, c=13.842(3) A, {beta}=118.730(4) deg., V=1226.7(5) A{sup 3}. {alpha}-KGaSnSe{sub 4} crystallizes in the tetragonal space group I4/mcm with a=8.186(5) A and c=6.403(5) A, V=429.1(5) A{sup 3}. {beta}-KGaSnSe{sub 4} crystallizes in the space group P2{sub 1}/c with cell constants a=7.490(2) A, b=12.578(3) A, c=18.306(5) A, {beta}=98.653(5) deg., V=1705.0(8) A{sup 3}. The unit cell of isostructural RbGaSnSe{sub 4} is a=7.567(2) A, b=12.656(3) A, c=18.277(4) A, {beta}=95.924(4) deg., V=1741.1(7) A{sup 3}. CsGaSnSe{sub 4} crystallizes in the orthorhombic space group Pmcn with a=7.679(2) A, b=12.655(3) A, c=18.278(5) A, V=1776.1(8) A{sup 3}. The structure of Na{sub 2-x}Ga{sub 2-x}Sn{sub 1+x}Se{sub 6} consists of a polar three-dimensional network of trimeric (Sn,Ga){sub 3}Se{sub 9} units with Na atoms located in tunnels. The AGaSnSe{sub 4} possess layered structures. The compounds show nearly the same Raman spectral features, except for Na{sub 2-x}Ga{sub 2-x}Sn{sub 1+x}Se{sub 6}. Optical band gaps, determined from UV-Vis spectroscopy, range from 1.50 eV in Na{sub 2-x}Ga{sub 2-x}Sn{sub 1+x}Se{sub 6} to 1.97 eV in CsGaSnSe{sub 4}. Cooling of the melts of KGaSnSe{sub 4} and RbGaSnSe{sub 4} produces only kinetically stable products. The thermodynamically stable product is accessible under extended annealing, which leads to the so-called {gamma}-form (BaGa{sub 2}S{sub 4}-type) of these compounds.

Ruthenium(II carbonyl compounds with the 4′-chloro-2,2′:6′,2′′-terpyridine ligand

Directory of Open Access Journals (Sweden)

Rajendhraprasad Tatikonda

2017-04-01

Full Text Available Two ruthenium carbonyl complexes with the 4′-chloro-2,2′:6′,2′′-terpyridine ligand (tpy-Cl, C15H10ClN3, i.e. [RuCl(tpy-Cl(CO2][RuCl3(CO3] (I [systematic name: cis-dicarbonylchlorido(4′-chloro-2,2′:6′,2′′-terpyridine-κ3Nruthenium(II fac-tricarbonyltrichloridoruthenate(II], and [RuCl2(tpy-Cl(CO2] (II [cis-dicarbonyl-trans-dichlorido(4′-chloro-2,2′:6′,2′′-terpyridine-κ2N1,N1′ruthenium(II], were synthesized and characterized by single-crystal X-ray diffraction. The RuII atoms in both centrosymmetric structures (I and (II display similar, slightly distorted octahedral coordination spheres. The coordination sphere in the complex cation in compound (I is defined by three N atoms of the tridentate tpy-Cl ligand, two carbonyl carbon atoms and one chlorido ligand; the charge is balanced by an octahedral [Ru(CO3Cl3]− counter-anion. In the neutral compound (II, the tpy-Cl ligand coordinates to the metal only through two of its N atoms. The coordination sphere of the RuII atom is completed by two carbonyl and two chlorido ligands. In the crystal structures of both (I and (II, weak C—H...Cl interactions are observed.

Characterization and complete genome sequence of a novel N4-like bacteriophage, pSb-1 infecting Shigella boydii.

Science.gov (United States)

Jun, Jin Woo; Yun, Sae Kil; Kim, Hyoun Joong; Chai, Ji Young; Park, Se Chang

2014-10-01

Shigellosis is one of major foodborne pathogens in both developed and developing countries. Although antibiotic therapy is considered an effective treatment for shigellosis, the imprudent use of antibiotics has led to the increase of multiple-antibiotic-resistant Shigella species globally. In this study, we isolated a virulent Podoviridae bacteriophage (phage), pSb-1, that infects Shigella boydii. One-step growth analysis revealed that this phage has a short latent period (15 min) and a large burst size (152.63 PFU/cell), indicating that pSb-1 has good host infectivity and effective lytic activity. The double-stranded DNA genome of pSb-1 is composed of 71,629 bp with a G + C content of 42.74%. The genome encodes 103 putative ORFs, 9 putative promoters, 21 transcriptional terminators, and one tRNA region. Genome sequence analysis of pSb-1 and comparative analysis with the homologous phage EC1-UPM, N4-like phage revealed that there is a high degree of similarity (94%, nucleotide sequence identity) between pSb-1 and EC1-UPM in 73 of the 103 ORFs of pSb-1. The results of this investigation indicate that pSb-1 is a novel virulent N4-like phage infecting S. boydii and that this phage might have potential uses against shigellosis. Copyright © 2014 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

New Flavones, a 2-(2-Phenylethyl-4H-chromen-4-one Derivative, and Anti-Inflammatory Constituents from the Stem Barks of Aquilaria sinensis

Directory of Open Access Journals (Sweden)

Sin-Ling Wang

2015-11-01

Full Text Available In the current study, two new flavones, 4′-O-geranyltricin (1 and 3′-O-geranylpolloin (2, and a new 2-(2-phenylethyl-4H-chromen-4-one derivative, 7-hydroxyl-6-methoxy-2-(2-phenylethylchromone (3, have been isolated from the stem barks of A. sinensis, together with 21 known compounds 4–24. The structures of new compounds 1–3 were determined through spectroscopic and MS analyses. Compounds 2, 3, 5, 6, and 8–10 exhibited inhibition (IC50 ≤ 12.51 μM of superoxide anion generation by human neutrophils in response to formyl-l-methionyl-l-leucyl-l-phenylalanine/cytochalasin B (fMLP/CB. Compounds 3, 6, 8, 10, and 19 inhibited fMLP/CB-induced elastase release with IC50 values ≤ 15.25 μM. This investigation reveals bioactive isolates (especially 2, 3, 5, 6, 8, 9, 10, and 19 could be further developed as potential candidates for the treatment or prevention of various inflammatory diseases.

Search for thermoelectrics with high figure of merit in half-Heusler compounds with multinary substitution

Science.gov (United States)

Choudhary, Mukesh K.; Ravindran, P.

2018-04-01

In order to improve the thermoelectric performance of TiCoSb we have substituted 50% of Ti equally with Zr and Hf at Ti site and Sb with Sn and Se equally at Sb site. The electronic structure of Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 is investigated using the full potential linearized augmented plane wave method and the thermoelectric transport properties are calculated on the basis of semi-classical Boltzmann transport theory. Our band structure calculations show that Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has semiconducting behavior with indirect band gap value of 0.98 eV which follow the empirical rule of 18 valence-electron content to bring semiconductivity in half Heusler compounds, indicating that one can have semiconducting behavior in multinary phase of half Heusler compounds if they full fill the 18 VEC rule and this open-up the possibility of designing thermoelectrics with high figure of merit in half Heusler compounds. We show that at high temperature of around 700K Ti0.5Zr0.25Hf0.25CoSn0.5Se0.5 has high thermoelectric figure of merit of ZT = 1.05 which is higher than that of TiCoSb (˜ 0.95) suggesting that by going from ternary to multinary phase system one can enhance the thermoelectric figure of merit at higher temperatures.

Eu{sub 7}Ga{sub 6}Sb{sub 8}: A Zintl phase with Ga-Ga bonds and polymeric gallium antimonide chains

Energy Technology Data Exchange (ETDEWEB)

Park, S -M; Kim, S -J; Kanatzidis, M G

2004-08-01

The Zintl phase Eu{sub 7}Ga{sub 6}Sb{sub 8} was obtained from a direct element combination reaction at 900 deg. C. It crystallizes in the orthorhombic space group Pbca (No. 61) with a=15.6470(17) A, b=17.2876(19) A, c=17.9200(19) A, and Z=8. In Eu{sub 7}Ga{sub 6}Sb{sub 8}, the anionic framework forms infinite chains of [Ga{sub 6}Sb{sub 8}]{sup 14-} which are arranged side by side to make a sheet-like arrangement but without linking. The sheets of chains are separated by Eu{sup 2+} atoms and also within the sheet, Eu{sup 2+} atoms fill the spaces between two chains. The chain is made up of homoatomic tetramers (Ga{sub 4}){sup 6+} and dimers (Ga{sub 2}){sup 4+} connected by Sb atoms. The compound is a narrow band-gap semiconductor with E{sub g}{approx}0.6 eV and satisfies the classical Zintl concept. Extended Hueckel band structure calculations confirm that the material is a semiconductor and suggest that the structure is stabilized by strong Ga-Ga covalent bonding interactions. Magnetic susceptibility measurements for Eu{sub 7}Ga{sub 6}Sb{sub 8} show that the Eu atoms are divalent and the compound has an antiferromagnetic transition at 9 K.

Cs[FeSe{sub 2}], Cs{sub 3}[FeSe{sub 2}]{sub 2}, and Cs{sub 7}[Fe{sub 4}Se{sub 8}]. Missing links of known chalcogenido ferrate series

Energy Technology Data Exchange (ETDEWEB)

Stueble, Pirmin; Roehr, Caroline [Institut fuer Anorganische und Analytische Chemie, Universitaet Freiburg (Germany)

2017-11-17

The three cesium selenido ferrate title compounds with an Se:Fe ratio of 2:1 were synthesized from stoichiometric samples reacting elemental Cs either (A) with Fe and Se in a double-crucible setup (Cs[FeSe{sub 2}], Cs{sub 3}[FeSe{sub 2}]{sub 2}) or (B) with previously prepared FeSe{sub 2} (Cs{sub 3}[FeSe{sub 2}]{sub 2}, Cs{sub 7}[Fe{sub 4}S{sub 8}]) (T{sub max} = 800-1000 C). The pure Fe{sup III} ferrate Cs[FeSe{sub 2}] crystallizes in the Tl[FeSe{sub 2}] type [monoclinic, space group C2/m, a = 1392.95(10), b = 564.43(3), c = 737.44(6) pm, β = 119.163(5) , Z = 4, R{sub 1} = 0.0550]. It is thus not isotypic to all other alkali ferrates(III) A[FeS{sub 2}] and A[FeSe{sub 2}] containing chains of edge-sharing tetrahedra, but crystallizes in a t2 subgroup of the Immm structure of Cs[FeS{sub 2}]. The mixed-valent chain compound Cs{sub 3}[FeSe{sub 2}]{sub 2} is isotypic to its sulfido analogue [orthorhombic, space group Pnma, a = 777.88(6), b = 1151.02(6), c = 1341.61(7) pm, Z = 4, R{sub 1} = 0.0470]. In contrast to the isopunctal Na{sub 3}[FeSe{sub 2}]{sub 2} type K/Rb compounds the chains are only slightly corrugated. The monoclinic, likewise mixed-valent Fe{sup II/III} selenido ferrate Cs{sub 7}[Fe{sub 4}Se{sub 8}] [monoclinic, space group C2/c, a = 1953.79(10), b = 879.71(5), c = 1717.03(10) pm, β = 117.890(2) , Z = 4, R{sub 1} = 0.0816] is isostructural both to the cesium sulfido and tellurido compound. The structure contains oligomeric moieties of four edge sharing [FeSe{sub 4}] tetrahedra forming slightly distorted tetrahedral clusters [Fe{sub 4}Se{sub 8}]{sup 7-}, which are surrounded by a cube of 26 Cs cations. Based on a structure map, the crystal chemistry of the three title compounds is discussed together with all chain/cluster ferrates of the general series A{sub 1+x}[Fe{sup III}{sub 1-x}Fe{sup II}{sub x}Q{sub 2}] (x = 0-1; A = Na, K, Rb, Cs; Q = S, Se, Te). (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Unraveling the electrolyte properties of Na3SbS4 through computation and experiment

Science.gov (United States)

Rush, Larry E.; Hood, Zachary D.; Holzwarth, N. A. W.

2017-12-01

Solid-state sodium electrolytes are expected to improve next-generation batteries on the basis of favorable energy density and reduced cost. Na3SbS4 represents a new solid-state ion conductor with high ionic conductivities in the mS/cm range. Here, we explore the tetragonal phase of Na3SbS4 and its interface with metallic sodium anode using a combination of experiments and first-principles calculations. The computed Na-ion vacancy migration energies of 0.1 eV are smaller than the value inferred from experiment, suggesting that grain boundaries or other factors dominate the experimental systems. Analysis of symmetric cells of the electrolyte—Na/Na 3SbS4/Na —show that a conductive solid electrolyte interphase forms. Computer simulations infer that the interface is likely to be related to Na3SbS3 , involving the conversion of the tetrahedral SbS43 - ions of the bulk electrolyte into trigonal pyramidal SbS33 - ions at the interface.

Yolk-shell structured Sb@C anodes for high energy Na-ion batteries

Energy Technology Data Exchange (ETDEWEB)

Song, Junhua; Yan, Pengfei; Luo, Langli; Qi, Xingguo; Rong, Xiaohui; Zheng, Jianming; Xiao, Biwei; Feng, Shuo; Wang, Chongmin; Hu, Yong-Sheng; Lin, Yuehe; Sprenkle, Vincent L.; Li, Xiaolin

2017-10-01

Despite great advances in sodium-ion battery developments, the search for high energy and stable anode materials remains a challenge. Alloy or conversion-typed anode materials are attractive candidates of high specific capacity and low voltage potential, yet their applications are hampered by the large volume expansion and hence poor electrochemical reversibility and fast capacity fade. Here, we use antimony (Sb) as an example to demonstrate the use of yolk-shell structured anodes for high energy Na-ion batteries. The Sb@C yolk-shell structure prepared by controlled reduction and selective removal of Sb2O3 from carbon coated Sb2O3 nanoparticles can accommodate the Sb swelling upon sodiation and improve the structural/electrical integrity against pulverization. It delivers a high specific capacity of ~554 mAh•g-1, good rate capability (315 mhA•g-1 at 10C rate) and long cyclability (92% capacity retention over 200 cycles). Full-cells of O3-Na0.9[Cu0.22Fe0.30Mn0.48]O2 cathodes and Sb@C-hard carbon composite anodes demonstrate a high specific energy of ~130 Wh•kg-1 (based on the total mass of cathode and anode) in the voltage range of 2.0-4.0 V, ~1.5 times energy of full-cells with similar design using hard carbon anodes.

Synthesis and Characterization of Mixed Chalcogen Triangular Complexes with New Mo-3(mu(3)-S)(mu(2)-Se-2)(3)(4+) and M-3(mu(3)-S)mu(2)-Se)(3)(4+) (M = Mo, W) Cluster Cores

DEFF Research Database (Denmark)

Gushchin, Artem; Ooi, Bee Lean; Harris, Pernille

2009-01-01

In our pursuit of mixed chalcogen-bridged cluster complexes, solids of the compositions Mo3SSe6Br4 and W3SSe6Br4 were prepared using high-temperature synthesis from the elements. Treatment of Mo3SSe6Br4 with Bu4NBr in a vibration mill yielded (Bu4N)(3)([Mo-3(mu(3)-S)(mu(2)-Se-2)(3)Br-6]Br} (I). Its......), was isolated and its structure determined using X-ray crystallography. W3SSe6Br4 upon reaction with H3PO2 gave a mixture of all of the [W3SxSe4-x(H2O)(9)](4+) species. After repeated chromatography, crystals of {[W-3(mu(3)-S)(mu(2)-Se)(3)(H2O)(7)Cl--(2)](2)CB[6]}Cl-4 center dot 12H(2)O (IV) were crystallized...

Assessing the anticancer compounds Se-methylselenocysteine and glucosinolates in Se-biofortified broccoli (brassica oleracea L. var. italica) sprouts and florets

Science.gov (United States)

Broccoli (Brassica oleracea L. var. italica) is a rich source of chemopreventive compounds. Here, we evaluated and compared the effect of selenium (Se) treatment on the accumulation of anticancer compound Se-methylselenocysteine (SeMSCys) and glucosinolates in broccoli sprouts and florets. Total Se ...

Design and synthesis of four coordination polymers generated from 2,2'-biquinoline-4,4'-dicarboxylate and aromatic bidentate ligands

International Nuclear Information System (INIS)

Ye Junwei; Zhang Ping; Ye Kaiqi; Zhang Hongyu; Jiang Shimei; Ye Ling; Yang Guangdi; Wang Yue

2006-01-01

Four coordination polymers [Zn(bqdc)(phen)] n (1), [Zn(bqdc)(bpy)(H 2 O)] n (2), [Mn(bqdc)(bpy)(H 2 O) 2 ] n (3) and [Mn(bqdc)(phen)(H 2 O) 2 ] n (4) (H 2 bqdc=2,2'-biquinoline-4,4'-dicarboxylic acid, phen=1,10-phenanthroline and bpy=2,2'-bipyridyl) have been synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction. Crystal data for 1: monoclinic system, C2/c, a=14.141(3)A, b=10.021(2)A, c=18.511(4)A, β=103.78(3) o , V=2547.6(9)A 3 , Z=4. Crystal data for 2: monoclinic system, p2 1 /n, a=13.656(3)A, b=10.015(2)A, c=19.127(4)A, β=107.13(7) o , V=2500.1(9)A 3 , Z=4. Crystal data for 3: monoclinic system, C2/c, a=14.5050(8)A, b=15.1932(8)A, c=12.7549(6)A, β=116.8010(11) o , V=2508.9(2)A 3 , Z=4. Crystal data for 4: monoclinic system, C2/c, a=14.1732(17)A, b=16.115(3)A, c=12.809(3)A, β=117.04(3) o , V=2605.7(8)A 3 , Z=4. Single helix-like chains exist in 1. The supramolecular structure of 1 exhibits extended two-dimensional network while 2-4 display extended three-dimensional architectures based on interchain hydrogen bonding and π-π interactions. Compounds 1 and 2 show blue photoluminescence under UV light suggesting that they may be employed to develop luminescent materials. Compounds 3 and 4 show interesting magnetic behaviors

Local structure investigation of Ga and Yb dopants in Co4Sb12 skutterudites

Science.gov (United States)

Hu, Yanyun; Chen, Ning; Clancy, J. P.; Salvador, James R.; Kim, Chang-Yong; Shi, Xiaoya; Li, Qiang; Kim, Young-June

2017-12-01

We report comprehensive x-ray absorption spectroscopy studies at both the Ga K edge and Yb L2 edge to elucidate the local structure of Ga and Yb dopants in YbxGayCo4Sb12 . Our extended x-ray absorption fine structure (EXAFS) data confirm that Ga atoms occupy two crystallographic sites: one is the 24 g site replacing Sb, and the other is the 2 a site in the off-center void position. We find that the occupancy ratio of these two sites varies significantly as a function of the filling fraction of additional Yb, which exclusively occupies the 2 a on-center site. At low concentrations of Yb, Ga24 g and Ga2 a dopants coexist and they form a charge-compensated compound defect proposed by Qiu et al. [Adv. Funct. Mater. 23, 3194 (2013), 10.1002/adfm.201202571]. The Ga24 g occupancy increases gradually with increasing Yb concentration, and almost all Ga occupies the 24 g site for the highest Yb concentration studied (x =0.4 ). In addition to the local structural evidence provided by our EXAFS data, we also present x-ray absorption near-edge structure (XANES) spectra, which show a small Ga K -edge energy shift as a function of Yb concentration consistent with the change from predominantly Ga2 a to Ga24 g states. Our result suggests that the increased solubility of Yb in Yb-Ga co-doped Co4Sb12 skutterudites is due to the increased Ga24 g electron acceptor, and thus provides an important strategy to optimize the carrier concentration in partially filled skutterudites.

Resonant photoemission study of CeRu4Sb12

International Nuclear Information System (INIS)

Ishii, Hiroyoshi; Miyahara, Tsuneaki; Takayama, Yasuhiro; Shiozawa, Hidetsugu; Obu, Kenji; Matsuda, Tatsuma D.; Aoki, Yuji; Sugawara, Hitoshi; Sato, Hideyuki

2005-01-01

We have measured the Ce 4d-4f and Ce 3d-4f resonant photoemission spectra of CeRu 4 Sb 12 . The Ce 4f spectra show the spectral features corresponding to a weakly hybridized system. The number of 4f electrons is estimated to be ∼1.0

Hydrothermal synthesis, structures and optical properties of A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0)

Science.gov (United States)

Liu, Yunsheng; Mei, Dajiang; Xu, Jingli; Wu, Yuandong

2015-12-01

New alkali metal zinc selenites, A2Zn3(SeO3)4·XH2O (A=Li, Na, K; X=2 or 0) were prepared through hydrothermal reactions. Li2Zn3(SeO3)4·2H2O (1) crystallizes in the monoclinic space group P21/c with lattice parameters a=8.123(4), b=9.139(4), c=7.938(3) Å, β=112.838(9)°. Na2Zn3(SeO3)4·2H2O (2) crystallizes in the monoclinic space group C2/c with lattice parameters a=15.7940(18), b=6.5744(8), c=14.6787(17) Å, β=107.396(3)°. K2Zn3(SeO3)4 (3) crystallizes in the monoclinic space group C2/c with lattice parameters a=11.3584(12), b=8.6091(9), c=13.6816(14) Å, β=93.456(2)°. The anionic structures are composed of [Zn3O12]18- sheets, chains, and "isolated" units in compound 1, 2, 3, respectively, and trigonal pyramids SeO32-. The compounds were characterized by the solid state UV-vis-NIR diffuse reflectance spectroscopy, infrared spectra and thermogravimetric analysis.

Chemical and electrical properties of (NH4)2S passivated GaSb surface

International Nuclear Information System (INIS)

Tao Dongyan; Cheng Yu; Liu Jingming; Su Jie; Liu Tong; Yang Fengyun; Wang Fenghua; Cao Kewei; Dong Zhiyuan; Zhao Youwen

2015-01-01

The surface chemical properties of gallium antimonide (GaSb) after ammonium sulfide ((NH 4 ) 2 S) solution passivation have been studied by X-ray photoelectron spectroscopy (XPS), time of flight secondary ion mass spectroscopy (TOF-SIMS) and I–V measurement. An advantage of neutral (NH 4 ) 2 S + S solution over pure (NH 4 ) 2 S solution and alkaline (NH 4 ) 2 S + S solution has been found in the ability to passivate the GaSb surface by contrast and comparison. It has been found that alkaline (NH 4 ) 2 S + S solution passivation effectively removes oxides of the GaSb surface and forms sulfide products to improve device performance. TOF-SIMS complementally demonstrates that pure (NH 4 ) 2 S passivation did form sulfide products, which are too soluble to really exist. The lowest roughness determined using a 3D optical profilometer and the highest improved SBD quality proved that neutral (NH 4 ) 2 S + S solution passivation worked much better in improving the surface properties of GaSb. (paper)

Chemical consequences of the neutron irradiation of ionic antimony oxides and Fe Sb2O4

Energy Technology Data Exchange (ETDEWEB)

Facetti, J F [Asuncion Nacional Univ. (Paraguay). Inst. de Ciencias

1970-01-01

The chemical consequences fo the neutron irradiation of ionic antimony oxides and Fe Sb2O4 are studied. The nature of the Sb-O2 bond effects the yield of SbV the higher the yield the more covalent the bond. In addition, the Fe Sb2O4 obeys the Maddock's rule.

Sequential and simultaneous adsorption of Sb(III) and Sb(V) on ferrihydrite: Implications for oxidation and competition.

Science.gov (United States)

Qi, Pengfei; Pichler, Thomas

2016-02-01

Antimony (Sb) is a naturally occurring element of growing environmental concern whose toxicity, adsorption behavior and other chemical properties are similar to that of arsenic (As). However, less is known about Sb compared to As. Individual and simultaneous adsorption experiments with Sb(III) and Sb(V) were conducted in batch mode with focus on the Sb speciation of the remaining liquid phase during individual Sb(III) adsorption experiments. The simultaneous adsorption and oxidation of Sb(III) was confirmed by the appearance of Sb(V) in the solution at varying Fe/Sb ratios (500, 100 and 8) and varying pH values (3.8, 7 and 9). This newly formed Sb(V) was subsequently removed from solution at a Fe/Sb ratio of 500 or at a pH of 3.8. However, more or less only Sb(V) was observed in the liquid phase at the end of the experiments at lower Fe/Sb ratios and higher pH, indicating that competition took place between the newly formed Sb(V) and Sb(III), and that Sb(III) outcompeted Sb(V). This was independently confirmed by simultaneous adsorption experiments of Sb(III) and Sb(V) in binary systems. Under such conditions, the presence of Sb(V) had no influence on the adsorption of Sb(III) while Sb(V) adsorption was significantly inhibited by Sb(III) over a wide pH range (4-10). Thus, in the presence of ferrihydrite and under redox conditions, which allow the presence of both Sb species, Sb(V) should be the dominant species in aquatic environments, since Sb(III) is adsorbed preferentially and at the same time oxidized to Sb(V). Copyright © 2015 Elsevier Ltd. All rights reserved.

The Effect of SbI3 Doping on the Structure and Electrical Properties of n-Type Bi1.8Sb0.2Te2.85Se0.15 Alloy Prepared by the Free Growth Method

Science.gov (United States)

Wang, Xiaoyu; Yu, Yuan; Zhu, Bin; Gao, Na; Huang, Zhongyue; Xiang, Bo; Zu, Fangqiu

2018-02-01

Thermoelectric technology is regarded as one of the most promising direct power generation techniques via thermoelectric materials. However, the batch production and scale-up application are hindered because of the high-cost and poor performance. In this work, we adopt the free growth method to synthesize a series of the bulk materials of SbI3-doped Bi1.8Sb0.2Te2.85Se0.15 alloys. The structural and component investigations as well as the electrical properties characterization are carried out. The results show that SbI3 promotes the formation of Te-rich regions in the matrix. In addition, the synergistically optimized electrical conductivity and Seebeck coefficient are attained by controlling the SbI3 doping concentration. Thus, the sample with 0.30 wt.% SbI3 displays a highly increased power factor of ˜ 13.57 μW cm-1 K-2, which is nearly 21 times higher than that of the undoped one. Moreover, the free growth method is reproducible, convenient and economical. Therefore, it has great potential as a promising technology for the batch synthesis.

Effects of FeSb6 octahedral deformations on the electronic structure of LaFe4Sb12

KAUST Repository

Pulikkotil, Jiji Thomas Joseph

2011-09-01

First-principles density functional based electronic structure calculations are performed in order to clarify the influence of FeSb6 octahedral deformations on the structural and electronic structure properties of LaFe 4Sb12. Our results show that octahedral tiltings correlate with the band dispersions and, consequently, the band masses. While total energy variation points at an enhanced role of lattice anharmonicity, flat bands emerge from a redistribution of the electronic states. © 2011 Elsevier B.V. All rights reserved.

Interaction between counter-propagating quantum Hall edge channels in the 3D topological insulator BiSbTeSe2

NARCIS (Netherlands)

Li, C.; De Ronde, B.; Nikitin, A.; Huang, Y.; Golden, M.S.; De Visser, A.; Brinkman, A.

2017-01-01

The quantum Hall effect is studied in the topological insulator BiSbTeSe2. By employing top- and back-gate electric fields at high magnetic field, the Landau levels of the Dirac cones in the top and bottom topological surface states can be tuned independently. When one surface is tuned to the

22 CFR 9.9 - Declassification and downgrading.

Science.gov (United States)

2010-04-01

... substantive or procedural right subject to judicial review. (e) Public dissemination of declassified... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Declassification and downgrading. 9.9 Section 9.9 Foreign Relations DEPARTMENT OF STATE GENERAL SECURITY INFORMATION REGULATIONS § 9.9...

The low-temperature structures of Hgsub(3-delta)SbF6 and Hgsub(3-delta)TaF6

International Nuclear Information System (INIS)

Tun, Z.; Brown, I.D.

1986-01-01

The Hg chains in both Hgsub(3-delta)SbF 6 and Hgsub(3-delta)TaF 6 order below room temperature. Down to about 190 K the ordering results from the interaction between parallel chains. It is short range and is different for the two compounds. Below 190 K both compounds transform to an isostructural long-range-ordered phase which is driven by the interaction between perpendicular chains. The structure of this phase in both compounds has been determined. Hgsub(3-delta)SbF 6 at 173 K, delta=0.134(1), Msub(r)=810.6(2). It is monoclinic but pseudotetragonal with I4 1 /amd, a=7.655(1), c=12.558(1) A, V=735.9(2) A 3 , Z=4, Dsub(x)=7.314(3) Mg m -3 , graphite-monochromated Mo Kα radiation, lambda=0.71069 A, μ=64.8 mm -1 , F(000)=1337.1(3). Hgsub(3-delta)TaF 6 at 150 K is isostructural but has delta=0.142(1), Msub(r)=868.2(2), a=7.634(1), c=12.610(2) A, V=734.9(2) A, Dsub(x)=7.844(3) Mg m -3 , μ=76.4 mm -1 , F(000)=1422.6(3). Comparison of the low-temperature structures with those at room temperature shows that the thermal contraction results from the shortening of interatomic distances associated with the weak bonds, with the result that the MF 6 (M=Sb, Ta) host lattice shrinks more than the Hg chains. Variation of the atomic displacement parameters with temperature indicates that the large librational displacements of the MF 6 ion result from thermal motion rather than static disorder. (orig.)

Effect of laser irradiation on Ag4In12Sb56Te28

Science.gov (United States)

Chinnusamy, Rangasami

2018-04-01

Ag4In12Sb56Te28 has been synthesized by melt-quench method. Phase homogeneity, crystal structure and effect of laser irradiation have been investigated using X-ray diffraction (XRD) and Raman spectroscopy. Rietveld refinement of crystal structure revealed that Ag4In12Sb56Te28 is a multiphase system with AgIn3Te5, Sb8Te3 and Sb phases. Combined optical microscopy and Raman spectroscopy have been used to understand the distribution of different phases on the surface of the samples, which substantiated the results of Rietveld analysis. Interaction of 20 mW laser beam with samples has been investigated using Raman measurements. The results have shown that regions with large phase fraction of AgIn3Te5 become amorphous during laser-sample interaction, but the starting phase remains nearly same after the interaction. Regions with AgIn3Te5 and nearly equal or larger amount of Sb8Te3 have shown significant growth of α-Sb2O3 during and after laser-sample interaction. Regions rich in Sb have shown formation of AgIn3Te5 and growth of α-Sb2O3 during and after interaction. These observations have been explained based on the maximum temperature rise at different regions during laser-sample interaction.