A density functional theory study on the interface stability between CsPbBr3 and CuI
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Published version
Author(s)
Welch, Eric W
Jung, Young-Kwang
Walsh, Aron
Scolfaro, Luisa
Zakhidov, Alex
Type
Journal Article
Abstract
This paper assesses the interface stability of the perovskite CsPbBr3 and transport layer CuI using density functional theory and band offset calculations. As a low-cost, more stable alternative to current hole transport materials, CuI may be used to template the epitaxial growth of perovskites such as CsPbBr3 owing to a 1% lattice constant mismatch and larger bulk modulus. We compare all eight atomic terminations of the interfaces between the (100) low-energy facet for both CsPbBr3 and CuI, increasing material thickness to consider charge density redistribution and bonding characteristics between surface and bulk-like regions. A low energy atomic termination is found to exist between these materials where alternating charge accumulation and depletion regions stabilize bonds at the interface. Band offset calculations reveal a type I straddling gap offset in the bulk shifting to a type II staggered gap offset as the thickness of the materials is increased, where the built-in potential changes as layer thickness increases, indicating the tunability of charge separation at the interface. CuI may, thus, be used as an alternative hole transport layer material in CsPbBr3 optoelectronic devices.
Date Issued
2020-08-01
Date Acceptance
2020-08-01
Citation
AIP Advances, 2020, 10 (8), pp.1-6
ISSN
2158-3226
Publisher
American Institute of Physics
Start Page
1
End Page
6
Journal / Book Title
AIP Advances
Volume
10
Issue
8
Copyright Statement
© 2020 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0018925.,
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0018925.,
License URL
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000563912000001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Technology
Physical Sciences
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Physics
TOTAL-ENERGY CALCULATIONS
PROCESSED COPPER IODIDE
LEAD HALIDE PEROVSKITES
BROMIDE LASER
THIN-FILMS
EFFICIENCY
CONDUCTOR
DEFECTS
LAYER
Publication Status
Published
Article Number
ARTN 085023
Date Publish Online
2020-08-19