Kavli Affiliate: Kristin A. Persson
| First 5 Authors: Wayne Zhao, Ruo Xi Yang, Aaron D. Kaplan, Kristin A. Persson,
| Summary:
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 r$^2$SCAN 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 ZnSnAs$_2$ as top
candidates. Among these, ZnSnAs$_2$ 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, Ca$_3$BiP,
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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