Thermoelectric performance of MoSi₂As₄monolayer

School of Physical Science and Technology, Southwest University - Chongqing 400715, China

^(a) chenh@swu.edu.cn (corresponding author)

Received: 5 October 2021
Accepted: 10 January 2022

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.