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Vacancy-driven stabilization of the cubic perovskite polymorph of CsPbI3

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Title: Vacancy-driven stabilization of the cubic perovskite polymorph of CsPbI3
Authors: Kye, YH
Yu, CJ
Jong, UG
Ri, KC
Kim, JS
Choe, SH
Hong, SN
Li, S
Wilson, JN
Walsh, A
Item Type: Journal Article
Abstract: The inorganic halide perovskite CsPbI 3 has shown great promise for efficient solar cells, but the instability of its cubic phase remains a major challenge. We present a route for stabilizing the cubic α-phase of CsPbI 3 through the control of vacancy defects. Analysis of the ionic chemical potentials is performed within an ab initio thermodynamic formalism, including the effect of solution. It is found that cation vacancies lead to weakening of the interaction between Cs and PbI 6 octahedra in CsPbI 3 , with a decrease in the energy difference between the α- A nd Î-phases. Under I-rich growth conditions, which can be realized experimentally, we predict that the formation of cation vacancies can be controlled. Other synthetic strategies for cubic-phase stabilization include the growth of nanocrystals, surface capping ligands containing reductive functional groups, and extrinsic doping. Our analysis reveals mechanisms for polymorph stabilization that open a new pathway for structural control of halide perovskites.
Issue Date: 18-Apr-2019
Date of Acceptance: 18-Mar-2019
URI: http://hdl.handle.net/10044/1/69466
DOI: https://dx.doi.org/10.1021/acs.jpcc.9b01552
ISSN: 1932-7447
Publisher: American Chemical Society
Start Page: 9735
End Page: 9744
Journal / Book Title: The Journal of Physical Chemistry C
Volume: 123
Issue: 15
Copyright Statement: © 2019 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jpcc.9b01552
Keywords: 09 Engineering
03 Chemical Sciences
10 Technology
Physical Chemistry
Publication Status: Published
Online Publication Date: 2019-03-22
Appears in Collections:Materials