Weak Anharmonicity Rationalizes the Temperature-Driven Acceleration of Nonradiative Dynamics in Cu2ZnSnS4Photoabsorbers
Source abstract
Abstract
(CZTS) at different temperatures using a combination of time-dependent density functional theory and nonadiabatic molecular dynamics. Our results demonstrate that higher temperatures increase both inelastic and elastic electron-phonon interactions. Elevated temperatures moderately increase the lattice anharmonicity and cause stronger fluctuations of electronic energy levels, enhancing the electron-phonon coupling. The overall nuclear anharmonic effect is weak in CZTS, which can be ascribed to their stable bonding environment. Phonon-induced loss of electronic coherence accelerates with temperature, due to stronger elastic electron-phonon scattering. The enhanced inelastic electron-phonon scattering decreases charge carrier lifetimes at higher temperatures, deteriorating material performance in optoelectronic devices. The detailed atomistic investigation of the temperature-dependent charge carrier dynamics, with particular focus on anharmonic effects, guides the development of more efficient solar cells based on CZTS and related semiconductor photoabsorbers.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Software System Performance and Reliability · Software Engineering Research · Service-Oriented Architecture and Web Services
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Chemistry and Materials Science, Hunan Agricultural University, Changsha 410128, China
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China
College of Resources and Environment, Hunan Agricultural University, Changsha 410128, China
School of Material Science and Engineering, Materials and Manufacturing Futures Institute, University of New South Wales, Sydney 2052, New South Wales, Australia
Department of Mechanical Engineering and Materials Science, University of Pittsburgh, Pittsburgh 15261, Pennsylvania, United States
Department of Chemistry, University of Southern California, Los Angeles 90089, California, United States
Funding
Natural Science Foundation of??Hunan Province · U.S. Department of Energy · National Natural Science Foundation of China · National Science Foundation · University of New South Wales · China Postdoctoral Science Foundation · Innovation and Entrepreneurship Training Program for Undergraduates · Science and Technology Innovation Program of Hunan Province
References (70)
Show source-provided references
1. 10.1021/acsami.5b1224310.1021/acsami.5b12243 ↗
2. 10.1038/s41578-018-0026-710.1038/s41578-018-0026-7 ↗
3. 10.1088/2515-7655/ab4a2510.1088/2515-7655/ab4a25 ↗
4. 10.1088/2515-7655/ab29a010.1088/2515-7655/ab29a0 ↗
5. 10.1038/s41560-018-0206-010.1038/s41560-018-0206-0 ↗
6. 10.1063/1.173603410.1063/1.1736034 ↗
7. 10.35848/1347-4065/abd53610.35848/1347-4065/abd536 ↗
8. 10.1007/s40820-019-0287-810.1007/s40820-019-0287-8 ↗
9. 10.1021/acs.chemmater.8b0393310.1021/acs.chemmater.8b03933 ↗
10. 10.1016/j.matchemphys.2014.03.05210.1016/j.matchemphys.2014.03.052 ↗
11. 10.1142/S021798491650176110.1142/S0217984916501761 ↗
12. 10.1021/acsenergylett.8b0160810.1021/acsenergylett.8b01608 ↗
13. 10.1063/1.490380210.1063/1.4903802 ↗
14. 10.1103/PhysRevLett.95.16300110.1103/PhysRevLett.95.163001 ↗
15. 10.1063/1.475710010.1063/1.4757100 ↗
16. 10.1063/1.486666610.1063/1.4866666 ↗
17. 10.1021/ct400641n10.1021/ct400641n ↗
18. 10.1021/ct400934c10.1021/ct400934c ↗
19. 10.1021/acs.chemmater.0c0418810.1021/acs.chemmater.0c04188 ↗
20. 10.1021/acs.jpclett.1c0000310.1021/acs.jpclett.1c00003 ↗
21. 10.1016/j.nanoen.2020.10549110.1016/j.nanoen.2020.105491 ↗
22. 10.1021/acs.chemmater.0c0128710.1021/acs.chemmater.0c01287 ↗
23. 10.1021/acsami.1c0314510.1021/acsami.1c03145 ↗
24. 10.1021/acsenergylett.0c0048510.1021/acsenergylett.0c00485 ↗
25. 10.1021/acs.jpclett.9b0064110.1021/acs.jpclett.9b00641 ↗
26. 10.1021/acs.jpclett.0c0168710.1021/acs.jpclett.0c01687 ↗
27. 10.1039/D1NR01990B10.1039/D1NR01990B ↗
28. 10.1021/acs.jpclett.1c0313410.1021/acs.jpclett.1c03134 ↗
29. 10.1103/PhysRevB.47.55810.1103/PhysRevB.47.558 ↗
30. 10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
31. 10.1063/1.156406010.1063/1.1564060 ↗
32. 10.1021/jp202489s10.1021/jp202489s ↗
33. 10.1016/j.scriptamat.2015.07.02110.1016/j.scriptamat.2015.07.021 ↗
34. 10.1107/S002188980801201610.1107/S0021889808012016 ↗
35. 10.1021/acs.cgd.9b0091110.1021/acs.cgd.9b00911 ↗
36. 10.1021/acs.jpclett.0c0320510.1021/acs.jpclett.0c03205 ↗
37. Reshak A. H. · Int. J. Electrochem. Sci. · 2014 · 9 · 95510.1016/S1452-3981(23)07770-2 ↗
38. 10.1038/s41467-019-10468-710.1038/s41467-019-10468-7 ↗
39. 10.1016/j.commatsci.2015.05.02810.1016/j.commatsci.2015.05.028 ↗
40. 10.1063/1.491704410.1063/1.4917044 ↗
41. 10.1063/1.470419110.1063/1.4704191 ↗
42. Ramkumar, S. P.; Miranda, H. P. C.; Gonze, X.; Rignanese, G.M. CZTS Raman Spectra beyond Kesterite: A First-Principles Study. 2021, arXiv:2101.04472 (Cond-Mat).
43. 10.1063/1.491704410.1063/1.4917044 ↗
44. 10.1002/pssa.20077683910.1002/pssa.200776839 ↗
45. 10.1021/acsphotonics.0c0003410.1021/acsphotonics.0c00034 ↗
46. 10.1016/j.physb.2011.09.13410.1016/j.physb.2011.09.134 ↗
47. 10.1103/PhysRevMaterials.4.08380910.1103/PhysRevMaterials.4.083809 ↗
48. 10.1038/s41467-019-11087-y10.1038/s41467-019-11087-y ↗
49. 10.1021/jz500279b10.1021/jz500279b ↗
50. 10.1039/D1EE00260K10.1039/D1EE00260K ↗
51. 10.1021/acs.jpclett.0c0018310.1021/acs.jpclett.0c00183 ↗
52. 10.1021/acsnano.8b0026710.1021/acsnano.8b00267 ↗
53. 10.1021/acs.jpclett.8b0316410.1021/acs.jpclett.8b03164 ↗
54. 10.1021/acs.jpcc.7b0822010.1021/acs.jpcc.7b08220 ↗
55. 10.1002/cssc.20160093210.1002/cssc.201600932 ↗
56. Tadano T. · arXiv preprint arXiv:2103.00745 · 2021
57. 10.7566/JPSJ.87.04101510.7566/JPSJ.87.041015 ↗
58. 10.1039/D0TC04515B10.1039/D0TC04515B ↗
59. 10.1039/D1TC01223A10.1039/D1TC01223A ↗
60. Yang, J.; Xie, X. Y.; Prezhdo, O. V.; Li, W. Interplay of Structural Fluctuations and Charge Carrier Dynamics Maintains High Performance of Hybrid Lead Halide Perovskites at Elevated Temperatures., under review.
61. 10.1515/znb-1978-121410.1515/znb-1978-1214 ↗
62. 10.1021/acs.jpclett.9b0255310.1021/acs.jpclett.9b02553 ↗
63. 10.1021/acs.jpclett.0c0317510.1021/acs.jpclett.0c03175 ↗
64. Hamm P. · 2005
65. 10.21926/rpm.200200910.21926/rpm.2002009 ↗
66. 10.1103/PhysRevLett.85.441310.1103/PhysRevLett.85.4413 ↗
67. 10.1002/pssb.20140026010.1002/pssb.201400260 ↗
68. 10.1016/j.solmat.2020.11050210.1016/j.solmat.2020.110502 ↗
69. 10.1002/pssb.20155253010.1002/pssb.201552530 ↗
70. 10.1103/PhysRevMaterials.2.08540410.1103/PhysRevMaterials.2.085404 ↗