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Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects

Liu, Yuanyue and Xiao, Hai and Goddard, William A., III (2016) Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects. Nano Letters, 16 (5). pp. 3335-3340. ISSN 1530-6984. doi:10.1021/acs.nanolett.6b00964.

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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 MX_2) 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. We show that this difference originates from the enhanced ionic bonding in these perovskites compared with MX_2. 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.

Item Type:Article
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URLURL TypeDescription Information Paper
Liu, Yuanyue0000-0002-5880-8649
Xiao, Hai0000-0001-9399-1584
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2016 American Chemical Society. ACS AuthorChoice - This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Received: March 5, 2016. Revised: April 13, 2016. Publication Date (Web): April 21, 2016. Y.L. thanks discussions with Professor Wan-Jian Yin and acknowledges the support from Resnick Prize Postdoctoral Fellowship at Caltech. H.X. and W.A.G. were supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. DOE under Award No. DE-SC0004993. This research was also supported by NSF (CBET-1512759, program manager: Robert McCabe), DOE (DE FOA 0001276, program manager: James Davenport). This work used computational resources of National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. DOE under Contract DE-AC02-05CH11231, and the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by NSF Grant ACI-1053575. The authors declare no competing financial interest.
Group:Resnick Sustainability Institute, JCAP
Funding AgencyGrant Number
Resnick Sustainability InstituteUNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Department of Energy (DOE)DE-FOA-0001276
Department of Energy (DOE)DE-AC02-05CH11231
Issue or Number:5
Record Number:CaltechAUTHORS:20160428-094924238
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Official Citation:Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects Yuanyue Liu, Hai Xiao, and William A. Goddard, III Nano Letters 2016 16 (5), 3335-3340 DOI: 10.1021/acs.nanolett.6b00964
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:66525
Deposited By: Heidi Rusina
Deposited On:02 May 2016 00:20
Last Modified:10 Nov 2021 23:59

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