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Phase diagrams and stability of lead-free halide double perovskites Cs2BB′X6: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I

Abstract:

Lead-free pnictogen/noble metal halide double perovskites Cs 2 BiAgCl 6 , Cs 2 BiAgBr 6 , and Cs 2 SbAgCl 6 are some of the most promising environmentally friendly alternatives to lead-halide perovskites. However, due to their relatively large band gaps (1.9-2.2 eV), they are not yet competitive candidates for use in photovoltaic devices. In this work, we perform a systematic study of the thermodynamic stability of the entire family of Cs 2 BB′X 6 compounds (B = Bi and Sb, B′ = Cu, Ag, and Au...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1021/acs.jpcc.7b10370

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Institution:
University of Oxford
Division:
MPLS Division
Department:
Materials
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Materials
Hautier, G More by this author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Materials
Oxford college:
Wolfson College
Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Physical Chemistry C Journal website
Volume:
122
Issue:
1
Pages:
158-170
Publication date:
2017-11-28
Acceptance date:
2017-11-28
DOI:
EISSN:
1932-7455
ISSN:
1932-7447
Pubs id:
pubs:815260
URN:
uri:e68c1e2f-e841-4738-9a94-f3ed711455cd
UUID:
uuid:e68c1e2f-e841-4738-9a94-f3ed711455cd
Local pid:
pubs:815260

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