Electronic structure, charge distribution, and charge transfer in α- and β-Si 3 N 4 and at the Si(111)/Si 3 N 4 (001) interface

The electronic structure, charge distribution, and charge transfer in α- and β- Si 3 N 4 and at the Si(111)/Si 3 N 4 (001) interface have been studied using a self-consistent first-principles LCAO method. The calculated charge transfer suggests that both in α- and β-phases, the ionic formula may be written as Si 3 +1.24 N 4 −0.93 . For the Si(111)/Si 3 N 4 (001) interface, the silicon atoms from the Si(111) side give some electrons to the N atoms of Si 3 N 4 forming the Si-N bonds at the interface. One Si-N bond is associated with a charge transfer of about 0.31 electrons.