Electronic structure of amorphous silicon oxynitride with different compositions

A revised tight-binding Hamiltonian parametrization scheme for calculating the electronic structure of both covalent and ion-covalent solids is proposed. Unlike the conventional approaches, the present nonempirical calculation does not rely on any empirical parameter. We use the atomic properties of isolated atoms to construct the matrix elements. Results show that the predicted charge transfer in ${\text{SiO}}_2$ and ${\text{Si}}_3{\text{N}}_4$ , the bandgap energies of ${\text{SiO}}_2$ , ${\text{Si}}_3{\text{N}}_4$ , and ${\text{SiO}}_x{\text{N}}_y$ films, as well as the electron and hole barriers at the $\text{Si}/{\text{SiO}}_2$ , $\text{Si}/{\text{Si}}_3{\text{N}}_4$ , and $\text{Si}/{\text{SiO}}_x{\text{N}}_y$ interfaces are in good agreement with the experimental findings reported in literatures.