Atomic and electronic structures of I-V-VI2 ternary chalcogenides

Hoang, Khang; Mahanti, Subhendra D.

doi:10.1016/j.jsamd.2016.04.004

Title: Atomic and electronic structures of I-V-VI2 ternary chalcogenides

Authors:: Hoang, Khang; Mahanti, Subhendra D.

Publication Date:: Tue Mar 01 00:00:00 EST 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1250048

Grant/Contract Number:: SC0001717

Resource Type:: Published Article

Journal Name:: Journal of Science. Advanced Materials and Devices

Additional Journal Information:: Journal Name: Journal of Science. Advanced Materials and Devices Journal Volume: 1 Journal Issue: 1; Journal ID: ISSN 2468-2179

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Hoang, Khang, and Mahanti, Subhendra D. Atomic and electronic structures of I-V-VI2 ternary chalcogenides.  Netherlands: N. p., 2016. 
Web.  doi:10.1016/j.jsamd.2016.04.004.

Copy to clipboard


                    Hoang, Khang, & Mahanti, Subhendra D. Atomic and electronic structures of I-V-VI2 ternary chalcogenides.  Netherlands.  https://doi.org/10.1016/j.jsamd.2016.04.004

Copy to clipboard


                    Hoang, Khang, and Mahanti, Subhendra D. Tue .  
"Atomic and electronic structures of I-V-VI2 ternary chalcogenides".  Netherlands.  https://doi.org/10.1016/j.jsamd.2016.04.004.

Copy to clipboard


                    
@article{osti_1250048,

  title        = {Atomic and electronic structures of I-V-VI2 ternary chalcogenides},

  author       = {Hoang, Khang and Mahanti, Subhendra D.},

  abstractNote = {},

  doi          = {10.1016/j.jsamd.2016.04.004},

  journal      = {Journal of Science. Advanced Materials and Devices},

  number       = 1,

  volume       = 1,

  place        = {Netherlands},

  year         = {Tue Mar 01 00:00:00 EST 2016},

  month        = {Tue Mar 01 00:00:00 EST 2016}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Publisher's Version of Record
https://doi.org/10.1016/j.jsamd.2016.04.004

Other availability

Search WorldCat to find libraries that may hold this journal

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Influence of Doping on Structural and Thermoelectric Properties of AgSbSe2
journal, December 2009

Wojciechowski, K.; Schmidt, M.; Tobola, J.
Journal of Electronic Materials, Vol. 39, Issue 9
DOI: 10.1007/s11664-009-1008-8

High Thermoelectric and Reversible p-n-p Conduction Type Switching Integrated in Dimetal Chalcogenide
journal, October 2012

Xiao, Chong; Qin, Xinming; Zhang, Jie
Journal of the American Chemical Society, Vol. 134, Issue 44
DOI: 10.1021/ja308936b

Monte Carlo studies of an fcc Ising antiferromagnet with nearest- and next-nearest-neighbor interactions
journal, May 1980

Phani, M. K.; Lebowitz, Joel L.; Kalos, M. H.
Physical Review B, Vol. 21, Issue 9
DOI: 10.1103/PhysRevB.21.4027

Identification of Te alloys with suitable phase change characteristics
journal, September 2003

Detemple, Ralf; Wamwangi, Daniel; Wuttig, Matthias
Applied Physics Letters, Vol. 83, Issue 13
DOI: 10.1063/1.1608482

Coexistence of Large Thermopower and Degenerate Doping in the Nanostructured Material Ag _0.85 SnSb _1.15 Te ₃
journal, October 2006

Androulakis, John; Pcionek, Robert; Quarez, Eric
Chemistry of Materials, Vol. 18, Issue 20
DOI: 10.1021/cm061151p

Projector augmented-wave method
journal, December 1994

Blöchl, P. E.
Physical Review B, Vol. 50, Issue 24, p. 17953-17979
DOI: 10.1103/PhysRevB.50.17953

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
The Journal of Chemical Physics, Vol. 118, Issue 18
DOI: 10.1063/1.1564060

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Charge ordering and self-assembled nanostructures in a fcc Coulomb lattice gas
journal, August 2005

Hoang, Khang; Desai, Keyur; Mahanti, S. D.
Physical Review B, Vol. 72, Issue 6
DOI: 10.1103/PhysRevB.72.064102

First principles study of structural, electronic and optical properties of AgSbS2
journal, December 2013

Berri, Saadi; Maouche, D.; Bouarissa, N.
Materials Science in Semiconductor Processing, Vol. 16, Issue 6
DOI: 10.1016/j.mssp.2013.04.009

Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of $p$ -Type ${AgBiSe}_{2}$
journal, June 2015

Parker, David S.; May, Andrew F.; Singh, David J.
Physical Review Applied, Vol. 3, Issue 6
DOI: 10.1103/PhysRevApplied.3.064003

Screened hybrid density functionals applied to solids
journal, April 2006

Paier, J.; Marsman, M.; Hummer, K.
The Journal of Chemical Physics, Vol. 124, Issue 15
DOI: 10.1063/1.2187006

Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPb_mSbTe₂₊_m. The Myth of Solid Solutions
journal, June 2005

Quarez, Eric; Hsu, Kuei-Fang; Pcionek, Robert
Journal of the American Chemical Society, Vol. 127, Issue 25, p. 9177-9190
DOI: 10.1021/ja051653o

Thermoelectric properties of AgSbTe2 from first-principles calculations
journal, September 2014

Rezaei, Nafiseh; Hashemifar, S. Javad; Akbarzadeh, Hadi
Journal of Applied Physics, Vol. 116, Issue 10
DOI: 10.1063/1.4895062

On the structure of KAsSe2
journal, December 1989

Kapon, M.; Reisner, G. M.; Marsh, R. E.
Acta Crystallographica Section C Crystal Structure Communications, Vol. 45, Issue 12
DOI: 10.1107/S010827018900870X

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells
journal, January 2012

Dufton, Jesse T. R.; Walsh, Aron; Panchmatia, Pooja M.
Physical Chemistry Chemical Physics, Vol. 14, Issue 20
DOI: 10.1039/c2cp40916j

Nanostructuring and High Thermoelectric Efficiency in p-Type Ag(Pb_1–ySn_y)_mSbTe_2+m
journal, May 2006

Androulakis, J.; Hsu, K. F.; Pcionek, R.
Advanced Materials, Vol. 18, Issue 9, p. 1170-1173
DOI: 10.1002/adma.200502770

Promising thermoelectric performance in n-type AgBiSe ₂ : effect of aliovalent anion doping
journal, January 2015

Guin, Satya N.; Srihari, Velaga; Biswas, Kanishka
Journal of Materials Chemistry A, Vol. 3, Issue 2
DOI: 10.1039/C4TA04912H

Materials for thermoelectric energy conversion
journal, April 1988

Wood, C
Reports on Progress in Physics, Vol. 51, Issue 4, p. 459-539
DOI: 10.1088/0034-4885/51/4/001

High Thermoelectric Properties of n-Type AgBiSe ₂
journal, March 2013

Pan, Lin; Bérardan, David; Dragoe, Nita
Journal of the American Chemical Society, Vol. 135, Issue 13
DOI: 10.1021/ja312474n

Cubic AgPb_mSbTe_2+m: Bulk Thermoelectric Materials with High Figure of Merit
journal, February 2004

Hsu, Kuei Fang; Loo, Sim; Guo, Fu
Science, Vol. 303, Issue 5659, p. 818-821
DOI: 10.1126/science.1092963

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Kresse, G.; Furthmüller, J.
Physical Review B, Vol. 54, Issue 16, p. 11169-11186
DOI: 10.1103/PhysRevB.54.11169

Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds
journal, April 2001

Ramos, L. E.; Teles, L. K.; Scolfaro, L. M. R.
Physical Review B, Vol. 63, Issue 16
DOI: 10.1103/PhysRevB.63.165210

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

Intrinsically Minimal Thermal Conductivity in Cubic $I − V − {VI}_{2}$ Semiconductors
journal, July 2008

Morelli, D. T.; Jovovic, V.; Heremans, J. P.
Physical Review Letters, Vol. 101, Issue 3, Article No. 035901
DOI: 10.1103/PhysRevLett.101.035901

Order, miscibility, and electronic structure of $Ag (Bi, Sb) {Te}_{2}$ alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix: A first-principles study
journal, February 2010

Barabash, S. V.; Ozolins, V.
Physical Review B, Vol. 81, Issue 7
DOI: 10.1103/PhysRevB.81.075212

New semiconducting ternary compounds
journal, January 1957

Wernick, J. H.; Benson, K. E.
Journal of Physics and Chemistry of Solids, Vol. 3, Issue 1-2
DOI: 10.1016/0022-3697(57)90066-5

�ber Seleno- und Telluroarsenite, -antimonite und -bismutite
journal, January 1979

Eisenmann, Brigitte; Sch�fer, Herbert
Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 456, Issue 1
DOI: 10.1002/zaac.19794560109

Inverse Design of High Absorption Thin-Film Photovoltaic Materials
journal, August 2012

Yu, Liping; Kokenyesi, Robert S.; Keszler, Douglas A.
Advanced Energy Materials, Vol. 3, Issue 1
DOI: 10.1002/aenm.201200538

Atomic Ordering and Gap Formation in Ag-Sb-Based Ternary Chalcogenides
journal, October 2007

Hoang, Khang; Mahanti, S. D.; Salvador, James R.
Physical Review Letters, Vol. 99, Issue 15, Article No. 156403
DOI: 10.1103/PhysRevLett.99.156403

First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric ${AgPb}_{m} {SbTe}_{m + 2}$ Alloys
journal, October 2008

Barabash, S. V.; Ozolins, V.; Wolverton, C.
Physical Review Letters, Vol. 101, Issue 15
DOI: 10.1103/PhysRevLett.101.155704

Prediction of New Stable Compounds and Promising Thermoelectrics in the Cu–Sb–Se System
journal, May 2014

Zhang, Yongsheng; Ozoliņš, Vidvuds; Morelli, Donald
Chemistry of Materials, Vol. 26, Issue 11
DOI: 10.1021/cm5006828

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Kresse, G.; Hafner, J.
Physical Review B, Vol. 47, Issue 1, p. 558-561
DOI: 10.1103/PhysRevB.47.558

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

Setyawan, Wahyu; Curtarolo, Stefano
Computational Materials Science, Vol. 49, Issue 2
DOI: 10.1016/j.commatsci.2010.05.010

Inherent instability by antibonding coupling in AgSbTe₂
journal, March 2016

Shinya, Hikari; Masago, Akira; Fukushima, Tetsuya
Japanese Journal of Applied Physics, Vol. 55, Issue 4
DOI: 10.7567/JJAP.55.041801

Measurements of the energy band gap and valence band structure of ${AgSbTe}_{2}$
journal, June 2008

Jovovic, V.; Heremans, J. P.
Physical Review B, Vol. 77, Issue 24
DOI: 10.1103/PhysRevB.77.245204

CuSbS ₂ as a Promising Earth-Abundant Photovoltaic Absorber Material: A Combined Theoretical and Experimental Study
journal, May 2014

Yang, Bo; Wang, Liang; Han, Jun
Chemistry of Materials, Vol. 26, Issue 10
DOI: 10.1021/cm500516v

Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe ₂ , AgSbTe ₂ , AgBiS ₂ , AgBiSe ₂
journal, January 1959

Geller, S.; Wernick, J. H.
Acta Crystallographica, Vol. 12, Issue 1
DOI: 10.1107/S0365110X59000135

X-ray spectroscopic study of some ternary compounds of the type A^IB^IIIC₂^VIand A^IB^VC₂^VI
journal, February 1984

Deshpande, A. P.; Sapre, V. B.; Mande, C.
Journal of Physics C: Solid State Physics, Vol. 17, Issue 5
DOI: 10.1088/0022-3719/17/5/022

First-principles study of the electronic, optical, and lattice vibrational properties of ${AgSbTe}_{2}$
journal, June 2008

Ye, Lin-Hui; Hoang, Khang; Freeman, A. J.
Physical Review B, Vol. 77, Issue 24
DOI: 10.1103/PhysRevB.77.245203

Changes in published type structures
journal, February 1992

Calvert, L. D.
Acta Crystallographica Section B Structural Science, Vol. 48, Issue 1
DOI: 10.1107/S0108768191009242

High thermoelectric figure of merit and nanostructuring in bulk AgSbTe2
journal, January 2010

Xu, Jingjing; Li, Han; Du, Baoli
Journal of Materials Chemistry, Vol. 20, Issue 29
DOI: 10.1039/c0jm00138d

Phonon scattering rates and atomic ordering in ${Ag}_{1 - x} {Sb}_{1 + x} {Te}_{2 + x} (x = 0, 0.1, 0.2)$ investigated with inelastic neutron scattering and synchrotron diffraction
journal, October 2014

Ma, J.; Delaire, O.; Specht, E. D.
Physical Review B, Vol. 90, Issue 13
DOI: 10.1103/PhysRevB.90.134303

Atomic and electronic structures of thallium-basedIII-V-VI2ternary chalcogenides:Ab initiocalculations
journal, May 2008

Hoang, Khang; Mahanti, S. D.
Physical Review B, Vol. 77, Issue 20
DOI: 10.1103/PhysRevB.77.205107

Similar Records in DOE PAGES and OSTI.GOV collections:

Electronic Structure and Stability of Quaternary Chalcogenide Semiconductors Derived from Cation Cross-Substitution of II-VI and I-III-VI2 Compounds

Journal Article Chen, S ; Gong, X G ; Walsh, A ; ... - Physical Review. B, Condensed Matter and Materials Physics

Sequential cation cross-substitution in zinc-blende chalcogenide semiconductors, from binary to ternary to quaternary compounds, is systematically studied using first-principles electronic structure calculations. Several universal trends are found for the ternary and two classes of quaternary chalcogenides, for example, the lowest-energy structure always has larger lattice constant a, smaller tetragonal distortion parameter {eta} = c/2a, negative crystal-field splitting at the top of the valence band, and larger band gap compared to the metastable structures for common-row cation substitution. The band structure changes in the cation substitution are analyzed in terms of the band offsets and band character decomposition, showing that althoughmore »« less
https://doi.org/10.1103/PhysRevB.79.165211
Relation between electronic structure and T/sub c/ in binary and ternary molybdenum chalcogenides

Journal Article Bullett, D W - Phys. Rev. Lett.; (United States)

Localized orbital calculations are presented for the electronic structure of Chevrel-phase molybdenum chalcogenides. Densities of states at the Fermi energy, N (E/sub F/), are found to depend sensitively on the modification in intercluster interactions because of lattice distortions introduced by the ternary component. Calculated N (E/sub F/) values in Mo/sub 6/S/sub 8/, PbMo/sub 6/S/sub 8/, Mo/sub 6/Se/sub 8/, and PbMo/sub 6/Se/sub 8/ are 0.5, 1.7, 1.1, and 0.9 states/(spin-Mo-atom eV), respectively, and show a strong correlation with T/sub c/. States near to E/sub F/ are strongly confined within Mo/sub 6/ octahedra.
https://doi.org/10.1103/PhysRevLett.39.664
Identifying the Electronic Properties Relevant to Improving the Performance of High Band-Gap Copper Based I-III-VI2 Chalcopyrite Thin Film Photovoltaic Devices: Final Subcontract Report, 27 April 2004-15 September 2007

Technical Report Cohen, J D

This report summarizes the development and evaluation of higher-bandgap absorbers in the CIS alloy system. The major effort focused on exploring suitable absorbers with significant sulfur alloying in collaboration with Shafarman's group at the Institute of Energy Conversion. Three series of samples were examined; first, a series of quaternary CuIn(SeS)2-based devices without Ga; second, a series of devices with pentenary Cu(InGa)(SeS)2 absorbers in which the Se-to-S and In-to-Ga ratios were chosen to keep the bandgap nearly constant, near 1.52 eV. Third, based on the most-promising samples in those two series, we examined a series of devices with pentenary Cu(InGa)(SeS)2 absorbersmore »« less
https://doi.org/10.2172/937345

Full Text Available
Ternary chalcogenide-based photoelectrochemical cells V. Surface analyses of the CuInX/sub 2//aqueous polysulfide interface (X = S, Se) by X-Ray photoelectron spectroscopy; absence of Se/S exchange in the CuInSe/sub 2//S /SUB n/ = system

Journal Article Mirovsky, Y ; Cahen, D ; Polak, M ; ... - J. Electrochem. Soc.; (United States)

n-CuInS/sub 2/ and n-CuInSe/sub 2/ were subjected to surface analyses by x-ray photoelectron and Auger electron spectroscopy, after their use as photoanodes in polysulfide solutions. For CuInS/sub 2/ samples that had a poor (ca. 2%) conversion efficiency, a rather heterogeneous surface was found, with patches rich in In, which is probably present mainly as oxide. Some CuO was found as well, although the top layer was depleted in Cu, compared to a reference sample. More efficient (ca. 5%) samples showed a more homogeneous surface and even stronger Cu depletion. These changes are ascribed to additional surface treatments, viz., dipping inmore »« less
https://doi.org/10.1149/1.2114017
Atomic ordering and structural transformation in the V--Co--Ni ternary alloys

Journal Article Liu, C T - Met. Trans., v. 4, no. 7, pp. 1743-1753
https://doi.org/10.1007/BF02666205

Similar Records

Title: Atomic and electronic structures of I-V-VI2 ternary chalcogenides

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Influence of Doping on Structural and Thermoelectric Properties of AgSbSe2 journal, December 2009

High Thermoelectric and Reversible p-n-p Conduction Type Switching Integrated in Dimetal Chalcogenide journal, October 2012

Monte Carlo studies of an fcc Ising antiferromagnet with nearest- and next-nearest-neighbor interactions journal, May 1980

Identification of Te alloys with suitable phase change characteristics journal, September 2003

Coexistence of Large Thermopower and Degenerate Doping in the Nanostructured Material Ag 0.85 SnSb 1.15 Te 3 journal, October 2006

Projector augmented-wave method journal, December 1994

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Charge ordering and self-assembled nanostructures in a fcc Coulomb lattice gas journal, August 2005

First principles study of structural, electronic and optical properties of AgSbS2 journal, December 2013

Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of p -Type AgBiSe 2 journal, June 2015

Screened hybrid density functionals applied to solids journal, April 2006

Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions journal, June 2005

Thermoelectric properties of AgSbTe2 from first-principles calculations journal, September 2014

On the structure of KAsSe2 journal, December 1989

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells journal, January 2012

Nanostructuring and High Thermoelectric Efficiency in p-Type Ag(Pb1–ySny)mSbTe2+m journal, May 2006

Promising thermoelectric performance in n-type AgBiSe 2 : effect of aliovalent anion doping journal, January 2015

Materials for thermoelectric energy conversion journal, April 1988

High Thermoelectric Properties of n-Type AgBiSe 2 journal, March 2013

Cubic AgPbmSbTe2+m: Bulk Thermoelectric Materials with High Figure of Merit journal, February 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds journal, April 2001

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Intrinsically Minimal Thermal Conductivity in Cubic I−V−VI2 Semiconductors journal, July 2008

Order, miscibility, and electronic structure of Ag ( Bi , Sb ) Te 2 alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix: A first-principles study journal, February 2010

New semiconducting ternary compounds journal, January 1957

�ber Seleno- und Telluroarsenite, -antimonite und -bismutite journal, January 1979

Inverse Design of High Absorption Thin-Film Photovoltaic Materials journal, August 2012

Atomic Ordering and Gap Formation in Ag-Sb-Based Ternary Chalcogenides journal, October 2007

First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric AgPb m SbTe m + 2 Alloys journal, October 2008

Prediction of New Stable Compounds and Promising Thermoelectrics in the Cu–Sb–Se System journal, May 2014

Ab initiomolecular dynamics for liquid metals journal, January 1993

High-throughput electronic band structure calculations: Challenges and tools journal, August 2010

Inherent instability by antibonding coupling in AgSbTe2 journal, March 2016

Measurements of the energy band gap and valence band structure of AgSbTe 2 journal, June 2008

CuSbS 2 as a Promising Earth-Abundant Photovoltaic Absorber Material: A Combined Theoretical and Experimental Study journal, May 2014

Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe 2 , AgSbTe 2 , AgBiS 2 , AgBiSe 2 journal, January 1959

X-ray spectroscopic study of some ternary compounds of the type AIBIIIC2VIand AIBVC2VI journal, February 1984

First-principles study of the electronic, optical, and lattice vibrational properties of AgSbTe 2 journal, June 2008

Changes in published type structures journal, February 1992

High thermoelectric figure of merit and nanostructuring in bulk AgSbTe2 journal, January 2010

Phonon scattering rates and atomic ordering in Ag 1 − x Sb 1 + x Te 2 + x ( x = 0 , 0.1 , 0.2 ) investigated with inelastic neutron scattering and synchrotron diffraction journal, October 2014

Atomic and electronic structures of thallium-basedIII-V-VI2ternary chalcogenides:Ab initiocalculations journal, May 2008

Generalized Gradient Approximation Made Simple
journal, October 1996

Influence of Doping on Structural and Thermoelectric Properties of AgSbSe2
journal, December 2009

High Thermoelectric and Reversible p-n-p Conduction Type Switching Integrated in Dimetal Chalcogenide
journal, October 2012

Monte Carlo studies of an fcc Ising antiferromagnet with nearest- and next-nearest-neighbor interactions
journal, May 1980

Identification of Te alloys with suitable phase change characteristics
journal, September 2003

Coexistence of Large Thermopower and Degenerate Doping in the Nanostructured Material Ag _0.85 SnSb _1.15 Te ₃
journal, October 2006

Projector augmented-wave method
journal, December 1994

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Charge ordering and self-assembled nanostructures in a fcc Coulomb lattice gas
journal, August 2005

First principles study of structural, electronic and optical properties of AgSbS2
journal, December 2013

Benefits of Carrier-Pocket Anisotropy to Thermoelectric Performance: The Case of $p$ -Type ${AgBiSe}_{2}$
journal, June 2015

Screened hybrid density functionals applied to solids
journal, April 2006

Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPb_mSbTe₂₊_m. The Myth of Solid Solutions
journal, June 2005

Thermoelectric properties of AgSbTe2 from first-principles calculations
journal, September 2014

On the structure of KAsSe2
journal, December 1989

Structural and electronic properties of CuSbS2 and CuBiS2: potential absorber materials for thin-film solar cells
journal, January 2012

Nanostructuring and High Thermoelectric Efficiency in p-Type Ag(Pb_1–ySn_y)_mSbTe_2+m
journal, May 2006

Promising thermoelectric performance in n-type AgBiSe ₂ : effect of aliovalent anion doping
journal, January 2015

Materials for thermoelectric energy conversion
journal, April 1988

High Thermoelectric Properties of n-Type AgBiSe ₂
journal, March 2013

Cubic AgPb_mSbTe_2+m: Bulk Thermoelectric Materials with High Figure of Merit
journal, February 2004

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds
journal, April 2001

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Intrinsically Minimal Thermal Conductivity in Cubic $I − V − {VI}_{2}$ Semiconductors
journal, July 2008

Order, miscibility, and electronic structure of $Ag (Bi, Sb) {Te}_{2}$ alloys and (Ag,Bi,Sb)Te precipitates in rocksalt matrix: A first-principles study
journal, February 2010

New semiconducting ternary compounds
journal, January 1957

�ber Seleno- und Telluroarsenite, -antimonite und -bismutite
journal, January 1979

Inverse Design of High Absorption Thin-Film Photovoltaic Materials
journal, August 2012

Atomic Ordering and Gap Formation in Ag-Sb-Based Ternary Chalcogenides
journal, October 2007

First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Spectra in Thermoelectric ${AgPb}_{m} {SbTe}_{m + 2}$ Alloys
journal, October 2008

Prediction of New Stable Compounds and Promising Thermoelectrics in the Cu–Sb–Se System
journal, May 2014

Ab initiomolecular dynamics for liquid metals
journal, January 1993

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010

Inherent instability by antibonding coupling in AgSbTe₂
journal, March 2016

Measurements of the energy band gap and valence band structure of ${AgSbTe}_{2}$
journal, June 2008

CuSbS ₂ as a Promising Earth-Abundant Photovoltaic Absorber Material: A Combined Theoretical and Experimental Study
journal, May 2014

Ternary semiconducting compounds with sodium chloride-like structure: AgSbSe ₂ , AgSbTe ₂ , AgBiS ₂ , AgBiSe ₂
journal, January 1959

X-ray spectroscopic study of some ternary compounds of the type A^IB^IIIC₂^VIand A^IB^VC₂^VI
journal, February 1984

First-principles study of the electronic, optical, and lattice vibrational properties of ${AgSbTe}_{2}$
journal, June 2008

Changes in published type structures
journal, February 1992

High thermoelectric figure of merit and nanostructuring in bulk AgSbTe2
journal, January 2010

Phonon scattering rates and atomic ordering in ${Ag}_{1 - x} {Sb}_{1 + x} {Te}_{2 + x} (x = 0, 0.1, 0.2)$ investigated with inelastic neutron scattering and synchrotron diffraction
journal, October 2014

Atomic and electronic structures of thallium-basedIII-V-VI2ternary chalcogenides:Ab initiocalculations
journal, May 2008