Role of Charge-Trapping Iodine Frenkel Defects for Hysteresis in Organic-Inorganic Hybrid Perovskite from First-Principles Calculations
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SCOPUS
- Title
- Role of Charge-Trapping Iodine Frenkel Defects for Hysteresis in Organic-Inorganic Hybrid Perovskite from First-Principles Calculations
- Authors
- KIM, SEONG HUN; LEE, DONGHWA
- Date Issued
- 2019-04
- Publisher
- American Chemical Society
- Abstract
- First-principles density functional theory calculations are employed to provide insight into charge-trapping phenomena that lead to the I-V hysteresis in CH3NH3PbI3 (MAPbI(3)). Energetic studies, variation in electronic structure, and charge-density analyses show that two types of iodine Frenkel defects can be stabilized by trapping excess charge carriers in MAPbI(3). As a result, these defects cause the phenomena of slow charge trapping and detrapping. Based on this insight, we propose several possible ways to eliminate charge trapping in devices based on MAPbI(3).
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/98665
- DOI
- 10.1021/acs.jpcc.9b01770
- ISSN
- 1932-7447
- Article Type
- Article
- Citation
- Journal of Physical Chemistry C, vol. 123, no. 14, page. 9629 - 9633, 2019-04
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