| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Defect calculations with quasiparticle correction: A revisited study of iodine defects in CH3NH3PbI3 |
| Ling Li(李玲)1 and Wan-Jian Yin(尹万健)1,2,3,† |
1 College of Energy, Soochow Institute for Energy and Materials Innovations(SIEMIS), and Jiangsu Provincial Key Laboratory for Advanced Carbon Materials and Wearable Energy Technologies, Soochow University, Suzhou 215006, China;
2 Light Industry Institute of Electrochemical Power Sources, Soochow University, Suzhou 215006, China;
3 Key Laboratory of Advanced Optical Manufacturing Technologies of Jiangsu Province&Key Laboratory of Modern Optical Technologies of the Education Ministry of China, Soochow University, Suzhou 215006, China |
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Abstract Defect levels in semiconductor band gaps play a crucial role in functionalized semiconductors for practical applications in optoelectronics; however, first-principle defect calculations based on exchange-correlation functionals, such as local density approximation, grand gradient approximation (GGA), and hybrid functionals, either underestimate band gaps or misplace defect levels. In this study, we revisited iodine defects in CH3NH3PbI3 by combining the accuracy of total energy calculations of GGA and single-electron level calculation of the GW method. The combined approach predicted neutral Im i to be unstable and the transition level of Im i(+1/-1) to be close to the valence band maximum. Therefore, Im i may not be as detrimental as previously reported. Moreover, Vm I may be unstable in the -1 charged state but could still be detrimental owing to the deep transition level of Vm I(+1/0). These results could facilitate the further understanding of the intrinsic point defect and defect passivation observed in CH3NH3PbI3.
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Received: 23 August 2021
Revised: 14 October 2021
Accepted manuscript online: 01 November 2021
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.72.Bb
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(Theories and models of crystal defects)
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31.15.xm
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(Quasiparticle methods)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11974257), the Distinguished Young Talent Funding of Jiangsu Province, China (Grant No. BK20200003), the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD). DFT calculations were carried out at the National Supercomputer Center in Tianjin [TianHe-1(A)]. |
Corresponding Authors:
Wan-Jian Yin
E-mail: wjyin@suda.edu.cn
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Cite this article:
Ling Li(李玲) and Wan-Jian Yin(尹万健) Defect calculations with quasiparticle correction: A revisited study of iodine defects in CH3NH3PbI3 2022 Chin. Phys. B 31 017103
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