Optimization of Thermoelectric Properties of MgAgSb-Based Materials: A First-Principles Investigation

Recently, MgAgSb-based materials (MAS) have been proposed as promising candidates for room-temperature thermoelectric applications with a ZT larger than unity. In this work, we present a comprehensive theoretical study of the structural, electronic, and thermoelectric properties of MAS by combining first-principles calculations and Boltzmann transport theory. The predicted Seebeck coefficients are compared with available experimental data. The effects of crystal structure and volume on the electronic and thermoelectric properties of MAS are discussed. The thermoelectric quantities are optimized with respect to the chemical potential tuned by doping carriers. It is suggested that the thermoelectric performance of the α phase of MAS can be enhanced by hole doping and strain engineering. Our work intends to provide a theoretical support for future improvement on the thermoelectric performance of MAS and related materials.