Presentation Information
[21a-B203-8]Electronic States and Thermoelectric Calculations of Impurity-Doped Mg2Si Considering Finite Temperature Effects due to Phonon Scattering
〇Naomi Hirayama1 (1.Shimane Univ.)
Keywords:
thermoelectric material,first-principles calculation,impurity doping
Accurate prediction of physical properties by theoretical calculations is expected to be a powerful tool for the development of environmentally friendly and high-performance thermoelectric materials. In this study, we focus on Mg2Si, a non-toxic, lightweight and cost-effective thermoelectric material. We theoretically analyse the electronic states and thermoelectric properties of Sb- and Ag-doped Mg2Si. First, we performed first-principles calculations using the KKR-CPA method, considering the finite temperature effects due to phonon scattering. Next, we calculated thermoelectric transport coefficients based on the linear response theory. The obtained results qualitatively reproduced experimental observations.