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Optoelectronic properties of mixed iodide-bromide perovskites from first-principles computational modeling and experiment

Abstract:

Halogen mixing in lead-halide perovskites is an effective route for tuning the band gap in light emission and multijunction solar cell applications. Here we report the effect of halogen mixing on the optoelectronic properties of lead-halide perovskites from theory and experiment. We applied the virtual crystal approximation within density functional theory, the GW approximation, and the Bethe-Salpeter equation to calculate structural, vibrational, and optoelectronic propert...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acs.jpclett.2c00938

Authors


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Role:
Author
ORCID:
0000-0002-8088-3485
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Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Oxford college:
St Anne's College
Role:
Author
ORCID:
0000-0003-4980-7940
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Role:
Author
ORCID:
0000-0003-0721-7854
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Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Sub department:
Condensed Matter Physics
Role:
Author
ORCID:
0000-0001-8511-790X
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Publisher:
American Chemical Society Publisher's website
Journal:
Journal of Physical Chemistry Letters Journal website
Volume:
13
Issue:
18
Pages:
4184–4192
Place of publication:
United States
Publication date:
2022-05-05
Acceptance date:
2022-05-02
DOI:
EISSN:
1948-7185
ISSN:
1948-7185
Pmid:
35511476
Language:
English
Keywords:
Pubs id:
1256481
Local pid:
pubs:1256481
Deposit date:
2022-05-17

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