Electronic structure, charge distribution, and charge transfer in alpha- and beta-Si3N4 and at the Si (111)/Si3N4(001) interface
Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA
Accepted: 8 January 1997
The electronic structure, charge distribution, and charge transfer in α- and β- and at the 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 . For the interface, the silicon atoms from the side give some electrons to the N atoms of forming the Si-N bonds at the interface. One Si-N bond is associated with a charge transfer of about 0.31 electrons.
PACS: 73.20.-r – Surface and interface electron states / 73.61.Ng – Insulators / 73.40.Ty – Semiconductor-insulator-semiconductor structures
© EDP Sciences, 1997