Structure-property relationships and DFT studies of three quaternary chalcogenides: BaCeCuSe3, BaCeAgS3, and BaCeAgSe3
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Chalcogenide Semiconductor Thin Films · Crystal Structures and Properties · Iron-based superconductors research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (79)
Show source-provided references
1. Observation of Superconductivity in Tetragonal FeS10.1021/jacs.5b06687 ↗
2. Low-Temperature Rapid Synthesis and Superconductivity of Fe-Based Oxypnictide Superconductors10.1021/ja100055k ↗
3. Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag2SrSiS4 and Ag2SrGeS410.1021/acs.inorgchem.1c01416 ↗
4. Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study10.1021/ja9094846 ↗
5. Soluble Direct-Band-Gap Semiconductors LiAsS2 and NaAsS2: Large Electronic Structure Effects from Weak As⋅⋅⋅S Interactions and Strong Nonlinear Optical Response10.1002/anie.200801392 ↗
6. Structure and Magnetism of Iron- and Chromium-Intercalated Niobium and Tantalum Disulfides10.1021/jacs.1c12975 ↗
7. Electronic Structure and Magnetic Properties of CuFeS210.1021/acs.inorgchem.5b00399 ↗
8. Growth and Characterization of BaGa4S7: A New Crystal for Mid-IR Nonlinear Optics10.1021/cg8010579 ↗
9. Enhanced thermoelectric performance of PbTe bulk materials with figure of merit zT >2 by multi-functional alloying
10. High Thermoelectric Performance in the New Cubic Semiconductor AgSnSbSe3 by High-Entropy Engineering10.1021/jacs.0c07803 ↗
11. Solution-Phase Synthesis of SnSe Nanocrystals for Use in Solar Cells10.1021/ja100249m ↗
12. New Earth-Abundant Thin Film Solar Cells Based on Chalcogenides10.3389/fchem.2019.00297 ↗
13. Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface10.1038/nphys1270 ↗
14. Synthesis, Characterization, and Luminescence Studies of Discrete Polynuclear Gold(I) Sulfido and Selenido Complexes with Intramolecular Aurophilic Contacts10.1021/ic500215d ↗
15. Ag2S Quantum Dot: A Bright and Biocompatible Fluorescent Nanoprobe in the Second Near-Infrared Window10.1021/nn301218z ↗
16. The Structural Chemistry of Quaternary Chalcogenides of the Type AMM'Q310.1002/zaac.201200301 ↗
17. Syntheses and Crystal Structures of BaAgTbS3, BaCuGdTe3, BaCuTbTe3, BaAgTbTe3, and CsAgUTe310.1002/zaac.201500027 ↗
18. Synthesis of the New Quaternary Sulfides K2Y4Sn2S11 and BaLnAgS3 (Ln = Er, Y, Gd) and the Structures of K2Y4Sn2S11 and BaErAgS310.1006/jssc.1994.1150 ↗
19. Quaternary chalcogenides containing a rare earth and an alkali- or alkaline-earth metal10.1016/0925-8388(95)01676-7 ↗
20. Syntheses of five new layered quaternary chalcogenides SrScCuSe3, SrScCuTe3, BaScCuSe3, BaScCuTe3, and BaScAgTe3: crystal structures, thermoelectric properties, and electronic structures10.1039/D1QI00717C ↗
21. Quaternary chalcogenides of the IVa metals with layered structures: preparation and crystal structures of TlCuTIVQ3 (T=Zr, Hf; Q=S, Se) and their relation to the Re3B structure type10.1016/S0925-8388(96)02361-4 ↗
22. New Quaternary Chalcogenides BaLnMQ3 (Ln = Rare Earth or Sc; M = Cu, Ag; Q= S, Se): II. Structure and Property Variation vs Rare-Earth Element10.1006/jssc.1994.1177 ↗
23. ACuZrQ3 (A = Rb, Cs; Q = S, Se, Te): Direct Bandgap Semiconductors and Metals with Ultralow Thermal Conductivity10.1021/acs.chemmater.2c02104 ↗
24. Synthesis, structural and spectroscopic properties of orthorhombic compounds BaLnCuS3 (Ln = Pr, Sm)10.1016/j.jallcom.2019.153134 ↗
25. Exploring the Impact of Lone Pairs on the Structural Features of Alkaline-Earth (A) Transition-Metal (M,M’) Chalcogenides (Q) AMM'Q310.1002/ejic.202200360 ↗
26. New Layered Materials: Syntheses, Structures, and Optical and Magnetic Properties of CsGdZnSe3, CsZrCuSe3, CsUCuSe3, and BaGdCuSe310.1021/ic0104353 ↗
27. Rowe · 1995
28. Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity10.1038/s41524-021-00549-x ↗
29. Synthesis, crystal structure, DFT, and photovoltaic studies of BaCeCuS310.1039/D2NJ06301H ↗
30. Solar photovoltaic technology: A review of different types of solar cells and its future trends10.1088/1742-6596/1913/1/012053 ↗
31. CdTe-Based Thin Film Solar Cells: Past, Present and Future10.3390/en14061684 ↗
32. Solution-Processed Cu(In, Ga)(S, Se)2 Nanocrystal as Inorganic Hole-Transporting Material for Efficient and Stable Perovskite Solar Cells10.1186/s11671-017-1933-z ↗
33. Development of High-Efficiency GaAs Solar Cells Grown on Nanopatterned GaAs Substrates10.1021/acs.cgd.1c00835 ↗
34. Improving the performance of GaInP solar cells through rapid thermal annealing and delta doping10.1016/j.solmat.2022.111725 ↗
35. Melting Curve of Potassium Chloride from in situ Ionic Conduction Measurements10.3390/min10030250 ↗
36. New Match! version 3.13 (Build 227), https://www.crystalimpact.com/news/20220314b.htm.
37. Rietveld refinement guidelines10.1107/S0021889898009856 ↗
38. Line profiles of neutron powder-diffraction peaks for structure refinement10.1107/S0365110X67000234 ↗
39. TOPAS and TOPAS-Academic: an optimization program integrating computer algebra and crystallographic objects written in C++10.1107/S1600576718000183 ↗
40. New Quaternary Chalcogenides BaLnMQ3 (Ln - Rare Earth; M = Cu, Ag; Q = S, Se): I. Structures and Grinding-Induced Phase Transition in BaLaCuQ310.1006/jssc.1994.1176 ↗
41. 2016
42. A short history of SHELX10.1107/S0108767307043930 ↗
43. Crystal structure refinement with SHELXL10.1107/S2053229614024218 ↗
44. Sheldrick · 2008
45. Single-crystal structure validation with the program PLATON10.1107/S0021889802022112 ↗
46. Structure tidy – a computer program to standardize crystal structure data10.1107/S0021889887086965 ↗
47. Experimental Testing of the “Kubelka-Munk” Theory
48. Tauc Plot Software: Calculating energy gap values of organic materials based on Ultraviolet-Visible absorbance spectrum10.1088/1757-899X/823/1/012030 ↗
49. Transport Properties of Bulk Thermoelectrics: An International Round-Robin Study, Part II: Thermal Diffusivity, Specific Heat, and Thermal Conductivity10.1007/s11664-013-2516-0 ↗
50. What buoyancy really is. A generalized Archimedes’ principle for sedimentation and ultracentrifugation10.1039/c2sm26120k ↗
51. The heat capacity of matter beyond the Dulong–Petit value10.1088/0953-8984/25/23/235401 ↗
52. Self-Consistent Equations Including Exchange and Correlation Effects10.1103/PhysRev.140.A1133 ↗
53. Generalized Gradient Approximation Made Simple10.1103/PhysRevLett.77.3865 ↗
54. Strongly Constrained and Appropriately Normed Semilocal Density Functional10.1103/PhysRevLett.115.036402 ↗
55. Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence10.1063/1.4789414 ↗
56. Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method10.1103/PhysRevB.84.035117 ↗
57. BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients10.1016/j.cpc.2018.05.010 ↗
58. Linear optical properties in the projector-augmented wave methodology10.1103/PhysRevB.73.045112 ↗
59. Synthesis, structure, and conductivity of the new group IV chalcogenides, KCuZrQ3 (Q = S, Se, Te)10.1016/0022-4596(92)90182-U ↗
60. Crystal structure variations in the series SrLnCuS3 (Ln = La, Pr, Sm, Gd, Er and Lu)10.1107/S2053229619004984 ↗
61. Crystal structures of the four new quaternary copper(I)-selenides A0.5CuZrSe3 and ACuYSe3(A=Sr, Ba)10.1016/j.jssc.2016.06.023 ↗
62. Syntheses, Structure, and Selected Physical Properties of CsLnMnSe3 (Ln = Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb, Y) and AYbZnQ3 (A = Rb, Cs; Q = S, Se, Te)10.1021/ic030232+ ↗
63. The CsLnMSe3 Semiconductors (Ln = Rare-Earth Element, Y; M = Zn, Cd, Hg)10.1021/ic020733f ↗
64. Crystal Structures and Magnetic Properties of Quaternary Manganese Sulfides, BaLn2MnS5 (Ln=La, Ce, and Pr)10.1006/jssc.2000.8778 ↗
65. New Lanthanide Selenophosphates. Influence of Flux Composition on the Distribution of [PSe4]3−/[P2Se6]4− Units and the Stabilization of the Low-Dimensional Compounds A3REP2Se8, and A2(RE)P2Se7 (A = Rb, Cs; RE = Ce, Gd)10.1021/ic980025n ↗
66. New Quaternary Rare-Earth Chalcogenides BaLnSn2Q6 (Ln = Ce, Pr, Nd, Q = S; Ln = Ce, Q = Se): Synthesis, Structure, and Magnetic Properties10.1021/ic402934m ↗
67. Quaternary chalcogenides BaRE2In2Ch7 (RE = La–Nd; Ch = S, Se) containing InCh5 trigonal bipyramids10.1039/C6DT02385A ↗
68. Cation ordering and physicochemical characterization of the quaternary diamond-like semiconductor Ag2CdGeS410.1016/j.jssc.2011.12.032 ↗
69. Ba2AgInS4 and Ba4MGa5Se12 (M = Ag, Li): syntheses, structures, and optical properties10.1039/c2dt11895e ↗
70. Synthesis and Characterization of Novel One-Dimensional Phases from Supercritical Ammonia: Cs3Ag2Sb3S8, α- and β-Cs2AgSbS4, and Cs2AgAsS410.1021/cm950392m ↗
71. The structural and optical constants of Ag2S semiconductor nanostructure in the Far-Infrared10.1186/s13065-015-0099-y ↗
72. The Crystal Structures of BaSe2and BaSe310.1515/znb-1981-0104 ↗
73. Compounds of the Th3P4type formed between rare-earth selenides and alkaline-earth selenides
74. Efficient charge separation and transport in a tandem solar cell with photoconducting Se sub-microtubes and AgBiS2 quantum dots10.1016/j.cej.2022.135223 ↗
75. Electronic Structure: Basic Theory and Practical Methods, by Richard M. Martin10.1080/00107514.2010.509989 ↗
76. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets10.1021/jp202489s ↗
77. A grid-based Bader analysis algorithm without lattice bias10.1088/0953-8984/21/8/084204 ↗
78. Classification of chemical bonds based on topological analysis of electron localization functions10.1038/371683a0 ↗
79. Complex thermoelectric materials10.1038/nmat2090 ↗