High-Throughput Search for Photostrictive Materials based on a Thermodynamic Descriptor

2024/08/20 by Zeyu Xiang, Yubi Chen, Xiang, Zeyu +5 · 3 citations
Computer Science · Engineering · #Advanced Chemical Sensor Technologies #FOS: Physical sciences #Image Retrieval and Classification Techniques #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2408.11044

openalex publication_date 2024/08/20 · openalex created_date 2024/10/01 · openalex updated_date 2026/07/28

Abstract

Photostriction is a phenomenon that can potentially improve the precision of light-driven actuation, the sensitivity of photodetection, and the efficiency of optical energy harvesting. However, known materials with significant photostriction are limited, and effective guidelines to discover new photostrictive materials are lacking. In this study, we perform a high-throughput computational search for new photostrictive materials based on simple thermodynamic descriptors, namely the band gap pressure and stress coefficients. Using constrained density functional theory simulations, we establish that these descriptors can accurately predict intrinsic photostriction in a wide range of materials. Subsequently, we screen over 4770 stable semiconductors with a band gap below 2 eV from the Materials Project database to search for strongly photostrictive materials. This search identifies PtS₂ and Te₂I as the most promising ones, with photostriction exceeding 10^-4 with a moderate photocarrier concentration of 10¹⁸ cm^-3. Furthermore, we provide a detailed analysis of factors contributing to strong photostriction, including bulk moduli and band-edge orbital interactions. Our results provide physical insights into photostriction of materials and demonstrate the effectiveness of using simple descriptors in high-throughput searches for new functional materials.

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• Anisotropic Photostriction and Strain-modulated Carrier Lifetimes in Orthorhombic Semiconductors
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• Photostriction-Driven Phase Transition in Layered Chiral NbOX₂ Crystals: Electrical-Field-Controlled Enantiomer Selectivity

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