An AI-driven workflow using Wyckoff substitution, MatterGen generation, DPA3 ML potentials, and DFT identifies 3574 new stable phosphides including 196 semiconductors and screens 30 optoelectronic plus 26 thermoelectric candidates.
and Kassa, Gideon and Viswanathan, Gayatri and Race, Joseph T
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Robust AI-Driven Discovery of Electronic Metal Phosphide Semiconductors
An AI-driven workflow using Wyckoff substitution, MatterGen generation, DPA3 ML potentials, and DFT identifies 3574 new stable phosphides including 196 semiconductors and screens 30 optoelectronic plus 26 thermoelectric candidates.