Accelerated Discovery of Cost-Effective Photoabsorber Materials for Near-Infrared (λ = 1600 nm) Photodetector Applications

TL;DR

This paper introduces a new method to find affordable materials for infrared sensors, identifying several promising candidates.

Contribution

A high-throughput screening methodology is developed to identify cost-effective photoabsorber materials for near-infrared photodetectors.

Findings

Ten promising materials were identified, including ZnSnAs2 and BaAgP.

ZnSnAs2 is highlighted for its verified band gap and cost-effective synthesis.

Ca3BiP is a newly discovered candidate with a promising band gap of 0.56 eV.

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, the 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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