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The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. Lett. 2014, 5, 8, 1312-1317
    Energy Conversion and Storage; Energy and Charge Transport

    The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite
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    † Samsung Advanced Institute of Technology, Samsung Electronics Co., Ltd., Mt. 14-1, Nongseo-Dong, Giheung-Gu, Yongin-Si, Gyeonggi-Do, 446-712, Korea
    ‡ Center for Artificial Low Dimensional Electronic Systems, Institute for Basic Science, Pohang, 790-784, Korea
    § Spin Convergence Research Center, Korea Institute of Science and Technology, Seoul, 136-791, Korea
    ∥ Department of Materials Science and Engineering, Hanbat National University, 125 Dongseo-daero, Yuseong-Gu, Daejeon, 305-719, Korea
    *E-mail: [email protected]
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    The Journal of Physical Chemistry Letters

    Cite this: J. Phys. Chem. Lett. 2014, 5, 8, 1312–1317
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    https://doi.org/10.1021/jz500370k
    Published March 26, 2014
    Copyright © 2014 American Chemical Society
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    Abstract

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    One of the major merits of CH3NH3PbI3 perovskite as an efficient absorber material for the photovoltaic cell is its long carrier lifetime. We investigate the role of the intrinsic defects of CH3NH3PbI3 on its outstanding photovoltaic properties using density-functional studies. Two types of defects are of interest, i.e., Schottky defects and Frenkel defects. Schottky defects, such as PbI2 and CH3NH3I vacancy, do not make a trap state, which can reduce carrier lifetime. Elemental defects like Pb, I, and CH3NH3 vacancies derived from Frenkel defects act as dopants, which explains the unintentional doping of methylammonium lead halides (MALHs). The absence of gap states from intrinsic defects of MALHs can be ascribed to the ionic bonding from organic–inorganic hybridization. These results explain why the perovskite MALHs can be an efficient semiconductor, even when grown using simple solution processes. It also suggests that the n-/p-type can be efficiently manipulated by controlling growth processes.

    Copyright © 2014 American Chemical Society

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    Supporting Information

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    The atomic structures of orthorhombic and tetragonal CH3NH3PbI3. The position of the PbI2 vacancy in the super cell. The charge density of the conduction band minimum in the I vacancy system and the valence band maximum of the Pb vacancy system. Atomic configurations of the I vacancy and Pb vacancy systems. This material is available free of charge via the Internet at http://pubs.acs.org.

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    This article is cited by 764 publications.

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    Cite this: J. Phys. Chem. Lett. 2014, 5, 8, 1312–1317
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