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Title: Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite

Abstract

The structural and electronic properties of 2D perovskite (C 4H 9NH 3) 2PbBr 4 are investigated from first-principles calculations. It is found that despite the existence of carbon chain, the organic molecule C 4H 9NH 3 in 2D perovskite is able to rotate at room temperature, showing a highly dynamic behavior. The dynamic disorder of C 4H 9NH 3 introduces dynamic potential fluctuation, which is sufficient to localize the wave function and to separate the valence band maximum and conduction band minimum states. We further showed that, rather than a pure dipole rotation model, the disorder effect of the molecules can be better described by the motion of the net charge centers of the molecules, which contributes to the potential fluctuation. Therefore, polar molecule is not the necessary condition to create potential fluctuation in perovskite, which is further demonstrated by the calculations of 2D inorganic perovskite Cs 2PbBr 4.

Authors:
ORCiD logo [1];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States) Materials Science Division
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1483861
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 8; Journal Issue: 16; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kang, Jun, and Wang, Lin-Wang. Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite. United States: N. p., 2017. Web. doi:10.1021/acs.jpclett.7b01501.
Kang, Jun, & Wang, Lin-Wang. Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite. United States. doi:10.1021/acs.jpclett.7b01501.
Kang, Jun, and Wang, Lin-Wang. Thu . "Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite". United States. doi:10.1021/acs.jpclett.7b01501. https://www.osti.gov/servlets/purl/1483861.
@article{osti_1483861,
title = {Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite},
author = {Kang, Jun and Wang, Lin-Wang},
abstractNote = {The structural and electronic properties of 2D perovskite (C4H9NH3)2PbBr4 are investigated from first-principles calculations. It is found that despite the existence of carbon chain, the organic molecule C4H9NH3 in 2D perovskite is able to rotate at room temperature, showing a highly dynamic behavior. The dynamic disorder of C4H9NH3 introduces dynamic potential fluctuation, which is sufficient to localize the wave function and to separate the valence band maximum and conduction band minimum states. We further showed that, rather than a pure dipole rotation model, the disorder effect of the molecules can be better described by the motion of the net charge centers of the molecules, which contributes to the potential fluctuation. Therefore, polar molecule is not the necessary condition to create potential fluctuation in perovskite, which is further demonstrated by the calculations of 2D inorganic perovskite Cs2PbBr4.},
doi = {10.1021/acs.jpclett.7b01501},
journal = {Journal of Physical Chemistry Letters},
issn = {1948-7185},
number = 16,
volume = 8,
place = {United States},
year = {2017},
month = {8}
}

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