Journal Article

FZJ-2024-07516

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Inverse design workflow discovers hole-transport materials tailored for perovskite solar cells

Wu, J. (Corresponding author)FZJ* ; Torresi, L. ; Hu, M. ; Reiser, P. ; Zhang, J.FZJ* ; Rocha-Ortiz, J. S.FZJ* ; Wang, L. (Corresponding author) ; Xie, Z. ; Zhang, K. ; Park, B.-w. ; Barabash, A.FZJ* ; Zhao, Y.FZJ* ; Luo, J. ; Wang, Y. ; Lüer, L.FZJ* ; Deng, L.-L. ; Hauch, J.FZJ* ; Guldi, D. M. ; Pérez-Ojeda, M. E. ; Seok, S. I. (Corresponding author) ; Friederich, P. (Corresponding author) ; Brabec, C. J. (Corresponding author)FZJ*

2024
American Association for the Advancement of Science Washington, DC

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Please use a persistent id in citations: doi:10.1126/science.ads0901

Abstract: The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential but has not yet been realized. Current models rely on large data sets that generally do not exist for specialized research fields. We demonstrate a closed-loop workflow that combines high-throughput synthesis of organic semiconductors to create large datasets and Bayesian optimization to discover new hole-transporting materials with tailored properties for solar cell applications. The predictive models were based on molecular descriptors that allowed us to link the structure of these materials to their performance. A series of high-performance molecules were identified from minimal suggestions and achieved up to 26.2% (certified 25.9%) power conversion efficiency in perovskite solar cells.

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Contributing Institute(s):

1. Helmholtz-Institut Erlangen-Nürnberg Erneuerbare Energien (IET-2)

Research Program(s):

1. 1212 - Materials and Interfaces (POF4-121) (POF4-121)
2. 1213 - Cell Design and Development (POF4-121) (POF4-121)

Appears in the scientific report 2024

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Database coverage:
; BIOSIS Previews ; Biological Abstracts ; Chemical Reactions ; Clarivate Analytics Master Journal List ; Current Contents - Agriculture, Biology and Environmental Sciences ; Current Contents - Life Sciences ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 50 ; Index Chemicus ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection ; Zoological Record

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