Accelerated discovery of cost-effective photoabsorber materials for near-infrared (λ=1600 nm) photodetector applications

2025/04/22 by Wayne Zhao, Ruoxi Yang, Zhao, Wayne +5 · 1 citation
Engineering · Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Optics (physics.optics) #Semiconductor Lasers and Optical Devices #Semiconductor Quantum Structures and Devices

paper · pdf · doi:10.48550/arxiv.2504.16317

openalex publication_date 2025/04/22 · openalex created_date 2025/10/11 · openalex updated_date 2026/08/01

Abstract

Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology based on high-accuracy r²SCAN and HSE calculations in density functional theory. Using this method, we identify ten already synthesized materials between the inverse perovskite family, barium silver pnictide family, the alkaline pnictide family, and ZnSnAs₂ as top candidates. Among these, ZnSnAs₂ emerges as the most promising candidate due to its experimentally verified band gap of 0.74 eV at 0 K, and its cost-effective synthesis through Bridgman growth. BaAgP also shows potential with an HSE-calculated band gap of 0.64 eV, although further experimental validation is required. Lastly, we discover an additional material, Ca₃BiP, which has not been previously synthesized, but exhibits a promising optical spectra and a band gap of 0.56 eV. The method applied in this work is sufficiently general to screen wider bandgap materials in high-throughput and now extended to narrow-band gap materials.

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