Density Functional Calculations of Native Defects in CH 3 NH 3 PbI 3 : Effects of Spin–Orbit Coupling and Self-Interaction Error

Du, Mao-Hua

doi:10.1021/acs.jpclett.5b00199

Title: Density Functional Calculations of Native Defects in CH ₃ NH ₃ PbI ₃ : Effects of Spin–Orbit Coupling and Self-Interaction Error

Journal Article · Thu Apr 02 00:00:00 EDT 2015 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.5b00199· OSTI ID:1185978

Du, Mao-Hua ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We know that native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin–orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. Moreover, this problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations, which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185978

Journal Information:: Journal of Physical Chemistry Letters, Vol. 6, Issue 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
CH3NH3PbI3
defects
density functional calculation
hybrid functional
self-interaction error
spin−orbit coupling

Title: Density Functional Calculations of Native Defects in CH 3 NH 3 PbI 3 : Effects of Spin–Orbit Coupling and Self-Interaction Error

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References (39)

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Title: Density Functional Calculations of Native Defects in CH ₃ NH ₃ PbI ₃ : Effects of Spin–Orbit Coupling and Self-Interaction Error