Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Journal Article · · Scientific Reports
 [1];  [2];  [3];  [2]
  1. Univ. of Missouri-Kansas City, Kansas City, MO (United States). Dept. of Physics and Astronomy; OSTI
  2. Univ. of Missouri-Kansas City, Kansas City, MO (United States). Dept. of Physics and Astronomy
  3. Wuhan Univ. of Technology, Wuhan (China). School of Materials Science and Engineering
+ Show Author Affiliations
Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; x=1, 2, 3; y=0, 1, 2, 5; z=0, 1, 2 and n=3, 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.
Research Organization:
Univ. of California, Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
Grant/Contract Number:
AC03-76SF00098
OSTI ID:
1816436
Journal Information:
Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 11; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

References (67)

Improved Thermoelectric Properties of Cu-Doped Quaternary Chalcogenides of Cu 2 CdSnSe 4 journal October 2009
Cu 2 Zn1- x Cd x Sn(Se1- y S y ) 4 solid solutions as absorber materials for solar cells journal January 2008
Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle . journal January 1929
Thermoelectric Properties of Cu2HgSnSe4-Cu2HgSnTe4 Solid Solution journal March 2014
High-pressure and temperature-induced structural, elastic, and thermodynamical properties of strontium chalcogenides journal April 2016
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations journal February 2016
Theoretical study of structural, elastic and thermodynamic properties of Cu2MgSnX4 (X = S, Se and Te) quaternary compounds journal March 2019
Polarization-dependent electrolyte electroreflectance study of Cu2ZnSiS4 and Cu2ZnSiSe4 single crystals journal June 2011
Theoretical prediction of the structural, electronic, mechanical and thermodynamic properties of the binary α-As 2 Te 3 and β-As 2 Te 3 journal January 2016
Noncentrosymmetric chalcogenides BaZnSiSe4 and BaZnGeSe4 featuring one-dimensional structures journal June 2017
Bandgap engineering of Cu2Sn(S,Se)3 semiconductor nanocrystals and their applications in thin film solar cells journal December 2017
Noncentrosymmetric quaternary selenide Ba23Ga8Sb2Se38: Synthesis, structure, and optical properties journal December 2017
Electronic structure and optical properties of Ag2HgSnSe4: First-principles DFT calculations and X-ray spectroscopy studies journal January 2018
First-principles study of elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4 chalcogenide journal April 2019
Synthesis, structure, and optical properties of the quaternary diamond-like compounds I2–II–IV–VI4 (I=Cu; II=Mg; IV=Si, Ge; VI=S, Se) journal August 2013
Insight into the structural, elastic and electronic properties of tetragonal inter-alkali metal chalcogenides CsNaX (X=S, Se, and Te) from first-principles calculations journal January 2019
Electronic structure of Cu2ZnGeSe4 single crystal: Ab initio FP-LAPW calculations and X-ray spectroscopy measurements journal March 2015
A novel image-guided FT-IR sensor using chalcogenide glass optical fibers for the detection of combustion gases journal December 2015
Vacuum-free preparation of 7.5% efficient Cu2ZnSn(S,Se)4 solar cells based on metal salt precursors journal October 2013
Technological status of Cu2ZnSn(S,Se)4 thin film solar cells journal December 2013
Development of CZTS-based thin film solar cells journal February 2009
Mid-Infrared Nonlinear Optical Materials Based on Metal Chalcogenides: Structure–Property Relationship journal March 2017
SrCdGeS 4 and SrCdGeSe 4 : Promising Infrared Nonlinear Optical Materials with Congruent-Melting Behavior journal January 2019
Infrared Nonlinear Optical Polymorphs α- and β-SrCu 2 SnS 4 Exhibiting Large Second Harmonic Generation Responses with Requisite Phase-Matching Behavior journal January 2020
Wide Band Gap Chalcogenide Semiconductors journal April 2020
Functional Chalcogenide Na 2 HgSn 2 Se 6 and K 2 MnGe 2 Se 6 Exhibiting Flexible Chain Structure and Intriguing Birefringence Tunability journal May 2020
Ba 2 AsGaSe 5 : A New Quaternary Selenide with the Novel [AsGaSe 5 ] 4– Cluster and Interesting Photocatalytic Properties journal September 2015
Impact of Hydrogen Bonding in the Binding Site between Capsid Protein and MS2 Bacteriophage ssRNA journal June 2017
Atomic-Scale Quantification of Interfacial Binding between Peptides and Inorganic Crystals: The Case of Calcium Carbonate Binding Peptide on Aragonite journal December 2017
Synthesis, Structure, and Properties of Li 2 In 2 MQ 6 (M = Si, Ge; Q = S, Se): A New Series of IR Nonlinear Optical Materials journal May 2012
Fabrication of 7.2% Efficient CZTSSe Solar Cells Using CZTS Nanocrystals journal December 2010
Cu 2 ZnGeSe 4 Nanocrystals: Synthesis and Thermoelectric Properties journal February 2012
Synthesis of Cu 2 ZnSnS 4 Nanocrystals for Use in Low-Cost Photovoltaics journal September 2009
Azobenzene-Functionalized Carbon Nanotubes As High-Energy Density Solar Thermal Fuels journal August 2011
Electrochemical Photolysis of Water at a Semiconductor Electrode journal July 1972
Thin-film thermoelectric devices with high room-temperature figures of merit journal October 2001
Integrated flexible chalcogenide glass photonic devices journal June 2014
Flexible chalcogenide photonics journal July 2014
Quantum Mechanical Metric for Internal Cohesion in Cement Crystals journal December 2014
Bond strength dependent superionic phase transformation in the solid solution series Cu 2 ZnGeSe 4−x S x journal January 2014
A new family of quaternary thiosilicates SrA 2 SiS 4 (A = Li, Na, Cu) as promising infrared nonlinear optical crystals journal January 2020
Intra- and intermolecular atomic-scale interactions in the receptor binding domain of SARS-CoV-2 spike protein: implication for ACE2 receptor binding journal January 2020
Phase selective synthesis of metastable orthorhombic Cu2ZnSnS4 journal January 2012
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I journal October 1955
Low-loss, submicron chalcogenide integrated photonics with chlorine plasma etching journal March 2015
Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties journal July 2020
XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals journal August 1954
The Elastic Behaviour of a Crystalline Aggregate journal May 1952
Quaternary compounds Ag 2 XYSe 4 (X  =  Ba, Sr; Y  =  Sn, Ge) as novel potential thermoelectric materials journal January 2020
Electronic Structure Methods for Complex Materials book May 2012
Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K 2 Mg (H 2 P 2 O 7 ) 2 ·2H 2 O journal December 2017
Special points for Brillouin-zone integrations journal June 1976
Ab initiomolecular dynamics for liquid metals journal January 1993
Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI 2 compounds journal April 2009
Ab initio study of thermoelectric transport properties of pure and doped quaternary compounds journal July 2010
Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Z r 41.2 T i 13.8 C u 12.5 N i 10 B e 22.5 journal October 2016
Generalized Gradient Approximation Made Simple journal October 1996
Progress in Mid-IR Lasers Based on Cr and Fe-Doped II–VI Chalcogenides journal January 2015
Low Loss, High NA Chalcogenide Glass Fibers for Broadband Mid-Infrared Supercontinuum Generation journal March 2015
Nature of Interatomic Bonding in Controlling the Mechanical Properties of Calcium Silicate Hydrates journal March 2016
First‐principles study in an inter‐granular glassy film model of silicon nitride journal March 2018
Understanding the atomic and electronic origin of mechanical property in thaumasite and ettringite mineral crystals journal May 2018
Flexible chalcogenide glass microring resonator for mid-infrared emission
  • Wang, Liangliang; Li, Lijing; Sun, Mingjie
  • Eighth International Symposium on Advanced Optical Manufacturing and Testing Technology (AOMATT2016), SPIE Proceedings https://doi.org/10.1117/12.2241790
conference October 2016
Filled Skutterudite Antimonides: A New Class of Thermoelectric Materials journal May 1996
CsBi4Te6: A High-Performance Thermoelectric Material for Low-Temperature Applications journal February 2000
Coherent mid-infrared supercontinuum generation in all-solid chalcogenide microstructured fibers with all-normal dispersion journal January 2016

Similar Records

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS