Investigation of inherent properties of XScZ (X = Li, Na, K; Z = C, Si, Ge) half-Heusler compounds: Appropriate for photovoltaic and thermoelectric applications

Abstract Here, we present the study of XScZ (X = Li, Na and K; Z = C, Si and Ge) half-Heusler compounds within the density functional theory through full potential linearized augmented plane wave technique executed in WIEN2k. We have found that these materials are semiconductors and have direct band gap varying in the range from 0.94 eV to 1.64 eV at X point of k–space. Transport properties have been computed at different temperatures by using semi conventional Boltzmann theory within constant relaxation time approximation. We have been observed that these compounds are optically active in the near infrared and visible range of the electromagnetic spectrum, and consequently these may be lucratively utilized for photovoltaic devices. These compounds also exhibit high figure of merit under normal conditions; hence these are suitable candidate for thermoelectric applications also.