On the possibility of p-type doping of SnO2 with Mg: A first-principles study

Abstract

The formation energies and electronic structure of Mg as a substitutional acceptor in SnO2 were investigated using first-principles calculations based on plane-wave pseudopotentials and density functional theory. The calculated results have shown that Mg-doped SnO2 exhibits of p-type conductivity and the hole states are located around 0.5eV above the Fermi level. The calculated formation energy of MgSn at EF=0 was found to be significantly low. The ionization energy given by the ε(0/−2) transition level is about 21meV, indicating that the Mg impurity indeed acts as a shallow acceptor.