Volume 137, Number 1, January 2022
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||05 April 2022|
Thermoelectric performance of MoSi2As4monolayer
School of Physical Science and Technology, Southwest University - Chongqing 400715, China
Received: 5 October 2021
Accepted: 10 January 2022
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.
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