First-Principle Study of Electronic Structures of Y-Doped Mg2Si
The formation energy, structure relaxation and electronic structure of Mg2Si and Y-doped Mg2Si are investigated using first-principle calculations based the density functional theory. The general gradient approximation was used to treat the exchange and correlation potential. The calculated electronic structure shows that Mg2Si is a semiconductor with a direct gap of 0.27eV at G point. The preferential substitution site of Y inside Mg2Si is determined to be Mg. Y-doping makes the Si atoms around the impurity outward relaxation and increases the Seebeck coefficient, electrical conductivity and thermal conductivity of Mg2Si crystals simultaneously.
Enhou Han, Guanghong Lu and Xiaolin Shu
W. H. Fan et al., "First-Principle Study of Electronic Structures of Y-Doped Mg2Si", Materials Science Forum, Vol. 689, pp. 102-107, 2011