Optoelectronic, elastic and thermoelectric properties of the perovskites (Sr3N)Sb and (Sr3N)Bi

Structural, optoelectronic, elastic and thermoelectric properties of (Sr3N)Sb and (Sr3N)Bi perovskites are investigated by density functional theory. The calculated structural properties and geometry are found consistent with experiments. The electronic band profiles show that these perovskites are narrow and direct bandgap semiconductors with bandgap of 0.99 and 1.0 eV respectively. Optical properties show that both compounds are optically active and suitable for optoelectronic devices in the infrared region of the electromagnetic spectrum. Elastic properties demonstrate that both compounds are mechanically stable, stiffer, brittle and mechanically anisotropic. Seebeck coefficient and effective masses reveal the p-type semiconductor nature of both compounds. Thermoelectric properties; thermal conductivity and power factor demonstrate that these perovskites could be used as potential candidates for thermoelectric devices.