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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAgP by Materials Project

BaAgP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Ag1+ and six equivalent P3- atoms to form a mixture of edge and face-sharing BaAg6P6 cuboctahedra. All Ba–Ag bond lengths are 3.46 Å. All Ba–P bond lengths are 3.46 Å. Ag1+ is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent P3- atoms. All Ag–P bond lengths are 2.62 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

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

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, the 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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗