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Role of Charge-Trapping Iodine Frenkel Defects for Hysteresis in Organic-Inorganic Hybrid Perovskite from First-Principles Calculations

Title
Role of Charge-Trapping Iodine Frenkel Defects for Hysteresis in Organic-Inorganic Hybrid Perovskite from First-Principles Calculations
Authors
KIM, SEONG HUNLEE, DONGHWA
Date Issued
Apr-2019
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
http://oasis.postech.ac.kr/handle/2014.oak/98665
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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 LEE, DONGHWA
Div of Advanced Materials Science
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