Intrinsic defect study on ternary ABX2 diamond-like thermoelectric materials and analysis of the density of energy function
Source abstract
Abstract
The complex intrinsic defects of four ternary diamond-like ABX2 (A: Cu/Ag; B: In; X: Te/Se) compounds are studied by first-principles calculations. The results show that Cu-based compounds are likely to generate acceptor VA defect with p-type, while Ag-based compounds form donor BA with n-type. The reasons are analyzed by the newly introduced density of energy (DOE).
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Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Chalcogenide Semiconductor Thin Films · Semiconductor materials and interfaces
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (56)
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1. Zhao · 2012 · 287
2. Charged point defects in semiconductors and the supercell approximation
3. Defect physics of the CuInSe2 chalcopyrite semiconductor10.1016/S0022-3697(99)00190-0 ↗
4. First-principles calculations for point defects in solids10.1103/RevModPhys.86.253 ↗
5. Classification of lattice defects in the kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 earth-abundant solar cell absorbers10.1002/adma.201203146 ↗
6. Enhanced carrier mobility and thermoelectric performance in Cu2FeSnSe4 diamond-like compound via manipulating the intrinsic lattice defects10.1016/j.mtphys.2018.10.005 ↗
7. Very low-pressure pyrolysis (VLPP): a versatile kinetic tool10.1002/anie.197305341 ↗
8. Smaller is cooler10.1126/science.1069895 ↗
9. Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure10.1039/c2cc30318c ↗
10. On the tuning of electrical and thermal transport in thermoelectrics: an integrated theory–experiment perspective10.1038/npjcompumats.2015.15 ↗
11. Enhanced thermoelectric performance of nonstoichiometric compounds Cu3−xSbSe4 by Cu deficiencies10.1007/s11664-014-3018-4 ↗
12. Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS410.1103/PhysRevB.81.245204 ↗
13. Discovery of high-performance thermoelectric chalcogenides through reliable high-throughput material screening10.1021/jacs.8b04704 ↗
14. Theoretical study of defects Cu3SbSe4: search for optimum dopants for enhancing thermoelectric properties10.1016/j.jallcom.2014.11.031 ↗
15. Isotropic conduction network and defect chemistry in Mg3+δSb2-Based layered zintl compounds with high thermoelectric performance10.1002/adma.201603955 ↗
16. Phase boundary mapping to obtain n-type Mg3Sb2-based thermoelectrics10.1016/j.joule.2017.11.005 ↗
17. Prediction for electronic, vibrational and thermoelectric properties of chalcopyrite AgX(X=In,Ga)Te2: PBE + U approach10.1098/rsos.170750 ↗
18. A high-pressure route to thermoelectrics with low thermal conductivity: the solid solution series AgInxSb1-xTe2(x = 0.1-0.6)
19. Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure10.1039/c2cc30318c ↗
20. Effects of Ga addition to CuInSe2 on its electronic, structural, and defect properties10.1063/1.121548 ↗
21. Defect properties of CuInSe2 and CuGaSe210.1016/j.jpcs.2005.10.003 ↗
22. Systematic studies on electronic structures of CuInSe2 and the related chalcopyrite compounds by first principles calculations10.1002/pssa.200669539 ↗
23. Effect of ordered defects on the crystal structure of In-rich ternary compounds of the Cu–In–Se system10.1088/0022-3727/37/3/028 ↗
24. Stabilization of ternary compounds via ordered arrays of defect pairs10.1103/PhysRevLett.78.4059 ↗
25. Defect physics of the CuInSe2 chalcopyrite semiconductor10.1103/PhysRevB.57.9642 ↗
26. N-type doping of CuInSe2 and CuGaSe210.1103/PhysRevB.72.035211 ↗
27. Intrinsically high thermoelectric performance in AgInSe2 n-Type diamond-Like Compounds10.1002/advs.201700727 ↗
28. Electrical properties of AgInTe210.1016/S0167-577X(98)00051-2 ↗
29. Ab Initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
30. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
31. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
32. Band theory and mott insulators: hubbard U instead of stoner I10.1103/PhysRevB.44.943 ↗
33. The AFLOW standard for high-throughput materials science calculations10.1016/j.commatsci.2015.07.019 ↗
34. Thermoelectric properties of doped-Cu3SbSe4 compounds: a first-principles insight10.1021/acs.inorgchem.8b00980 ↗
35. Efficient band gap prediction for solids10.1103/PhysRevLett.105.196403 ↗
36. Chemical bonding, conductive network, and thermoelectric performance of the ternary semiconductors Cu2SnX3 (X= Se, S) from first principles10.1103/PhysRevB.86.155201 ↗
37. First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron10.1103/PhysRevB.82.224104 ↗
38. First-principles calculations for defects and impurities: applications to III-nitrides10.1063/1.1682673 ↗
39. Possible p-type doping with group-I elements in ZnO10.1103/PhysRevB.70.115210 ↗
40. Carrier density and compensation in semiconductors with multiple dopants and multiple transition energy levels: case of Cu impurities in CdTe10.1103/PhysRevB.83.245207 ↗
41. Native point defects in CuIn1-xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity10.1039/C4CP02870H ↗
42. Unexpected Ge-Ge contacts in the two-dimensional Ge4Se3 Te phase and analysis of their chemical cause with the density of energy (DOE) function10.1002/anie.201612121 ↗
43. LOBSTER: a tool to extract chemical bonding from pane-wave based DFT10.1002/jcc.24300 ↗
44. Growth of CuInTe2 single crystals by iodine transport and their characterization10.1016/j.materresbull.2007.10.004 ↗
45. Structural and electrical characterization of AgInSe2 crystals grown by hot-press method
46. High-temperature thermoelectric properties of Cu1–xInTe2 with a chalcopyrite structure10.1063/1.3678044 ↗
47. The effect of γ-irradiation on the optical parameters of AgInTe2 Films10.1080/10420150108213266 ↗
48. Room temperature electrical properties of ten I-III-VIB Semiconductors10.1063/1.1661532 ↗
49. Site occupations of Zn in AgInSe2-based chalcopyrites responsible for modified structures and significantly improved thermoelectric performance10.1039/C4RA03054K ↗
50. Thermoelectric performance of Cu1−x−δAgxInTe2 diamond-like materials with a pseudocubic crystal structure10.1039/C6QI00162A ↗
51. Thermoelectric properties of Ag-doped Cu2Se and Cu2Te10.1039/c3ta12508d ↗
52. Giant enhancement in thermoelectric performance of copper selenide by incorporation of different nanoscale dimensional defect features10.1016/j.nanoen.2015.02.008 ↗
53. Single-crystalline nanowires of Ag2Se can be synthesized by templating against nanowires of trigonal Se10.1021/ja0166895 ↗
54. Superior intrinsic thermoelectric performance with ZT of 1.8 in single-crystal and melt-quenched highly dense Cu2-xSe bulks10.1038/srep07671 ↗
55. Copper ion liquid-like thermoelectrics10.1038/nmat3273 ↗
56. Impacts of Cu deficiency on the thermoelectric properties of Cu2-XSe nanoplates10.1016/j.actamat.2016.04.050 ↗