High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells

Using a representative translational dimer model, high throughput calculations are implemented for fast screening of a total of 74 diacenaphtho-extended heterocycle (DAH) derivatives as hole transport layer (HTL) materials in perovskite solar cells (PVSCs). Different electronic properties, including...

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Bibliographic Details
Main Author:	Md Omar Faruque (3252000) (author)
Other Authors:	Suchona Akter (19855604) (author), Dil K. Limbu (9611527) (author), Kathleen V. Kilway (1427185) (author), Zhonghua Peng (1427191) (author), Mohammad R. Momeni (2165602) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Molecular Biology Pharmacology Biotechnology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified top candidates resulted perovskite solar cells organic molecular semiconductors crystal structure prediction carrier mobility calculations hole transport layer hole mobility calculations band edges compared computed carrier mobilities including band structures high throughput calculations different electronic properties generation htl materials hole mobilities band gaps throughput screening superior properties electronic couplings different parameters studied models studied materials simulations performed robust approach reorganization energies pvscs ). performance pvscs inverse design fast screening fast high extended heterocycle designing next 74 diacenaphtho
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High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells

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