Abstract
Thermoelectric performance of MoSi2As4 monolayer is investigated using density functional theory combined with Boltzmann transport theoy. The maximal power factors of n- and p-type by PBE (HSE06) functional are 7.73 (48.31) and 32.84 (30.50) mW m-1 K-2 at the temperature of 1200 K, respectively. The lattice thermal conductivity is less than 30 W m-1 K-1 above 800 K. The thermoelectric figure of merit can reach 0.33 (0.58) and 0.90 (0.81) using PBE (HSE06) functional for n- and p-type under appropriate carrier concentration at 1200K, respectively. Thus, the p-type MoSi2As4 monolayer is predicted to be a potential candidate for high-temperature thermoelectric applications.