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  4. High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites
 
research article

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites

Wang, Haiyuan  
•
Ouyang, Runhai
•
Chen, Wei
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May 3, 2024
Journal Of The American Chemical Society

Extensive machine-learning-assisted research has been dedicated to predicting band gaps for perovskites, driven by their immense potential in photovoltaics. Yet, the effectiveness is often hampered by the lack of high-quality band gap data sets, particularly for perovskites involving d orbitals. In this work, we consistently calculate a large data set of band gaps with a high level of accuracy, which is rigorously validated by experimental and state-of-the-art GW band gaps. Leveraging this achievement, our machine-learning-derived descriptor exhibits exceptional universality and robustness, proving effectiveness not only for single and double, halide and oxide perovskites regardless of the underlying atomic structures but also for hybrid organic-inorganic perovskites. With this approach, we comprehensively explore up to 15,659 materials, unveiling 14 unreported lead-free perovskites with suitable band gaps for photovoltaics. Notably, MASnBr(3), FA(2)SnGeBr(6), MA(2)AuAuBr(6), FA(2)AuAuBr(6), FA(2)InBiCl(6), FA(2)InBiBr(6), and Ba2InBiO6 stand out with direct band gaps, small effective masses, low exciton binding energies, and high stabilities.

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Type
research article
DOI
10.1021/jacs.4c03507
Web of Science ID

WOS:001225417800001

Author(s)
Wang, Haiyuan  
•
Ouyang, Runhai
•
Chen, Wei
•
Pasquarello, Alfredo  
Date Issued

2024-05-03

Publisher

Amer Chemical Soc

Published in
Journal Of The American Chemical Society
Subjects

Physical Sciences

•

Light-Emitting-Diodes

•

Halide Perovskites

•

Solar-Cells

•

Crystal

•

Energy

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
FunderGrant Number

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

200020-172524

Swiss National Science Foundation (SNSF)

22173058

National Natural Science Foundation of China

Available on Infoscience
June 5, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/208397
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