The Band Structure and Electronic Density of States of Thermoelectric Co-Doped Magnesium Silicide

Abstract

Magnesium silicide (Mg2Si) has been identified a promising advanced thermoelectric material in temperature range from 300 to 700K. In order to understand thermoelectric properties of Co-doped magnesium silicide, the band structure and electronic density of states have been calculated using a first-principle pseudopotential method. It is shown that the band gap gradually decreases, at the same time degeneracy of the band and the density of states at the fermi level increase as the content of cobalt increases. It was properly predicted that the Seebeck coefficient and electrical conductivity increase, and thermal conductivity decreases as the content of cobalt increases.