Thermoelectric performance of MoSi2As4monolayer

Abstract

Abstract Thermoelectric performance of MoSi2As4 monolayer is investigated using density functional theory combined with Boltzmann transport theory. The maximal power factors of n- and p-type by the PBE (HSE06) functional are 7.73 (48.31) and 32.84 at the temperature of 1200 K, respectively. The lattice thermal conductivity is less than above 800 K. The thermoelectric figure of merit can reach 0.33 (0.58) and 0.90 (0.81) using the PBE (HSE06) functional for n- and p-type under appropriate carrier concentration at 1200 K, respectively. Thus, the p-type MoSi2As4 monolayer is predicted to be a potential candidate for high-temperature thermoelectric applications.