Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

Liu, Yuanyue; Xiao, Hai; Goddard, William A.

doi:10.1021/acs.nanolett.6b00964

Title: Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

Journal Article · Thu Apr 21 00:00:00 EDT 2016 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.6b00964· OSTI ID:1250031

Liu, Yuanyue ^[1]; Xiao, Hai ^[2]; Goddard, William A. ^[2]

California Inst. of Technology (CalTech), Pasadena, CA (United States). Materials and Process Simulation Center and the Resnick Sustainability Inst.
California Inst. of Technology (CalTech), Pasadena, CA (United States). Materials and Process Simulation Center

Two-dimensional (2D) halide perovskites are emerging as promising candidates for nanoelectronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact material properties. In contrast to other popular 2D semiconductors (e.g., transition metal dichalcogenides MX₂) for which defects typically induce harmful traps, we show that the electronic activities of defects in 2D perovskites are significantly tunable. For example, even with a fixed lattice orientation one can change the synthesis conditions to convert a line defect (edge or grain boundary) from electron acceptor to inactive site without deep gap states. Here, we show that this difference originates from the enhanced ionic bonding in these perovskites compared with MX₂. The donors tend to have high formation energies and the harmful defects are difficult to form at a low halide chemical potential. Thus, we unveil unique properties of defects in 2D perovskites and suggest practical routes to improve them.

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Research Organization:: California Institute of Technology (CalTech), Pasadena, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0004993; CBET-1512759; FOA 0001276; AC02-05CH11231; ACI-1053575

OSTI ID:: 1250031

Alternate ID(s):: OSTI ID: 1435806

Journal Information:: Nano Letters, Journal Name: Nano Letters Vol. 16 Journal Issue: 5; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 89 works

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