Electronic structure of silicon nitride according to ab initio quantum-chemical calculations and experimental data

Charge transfer ΔQ = 0.35e at the Si-N bond in silicon nitride is determined experimentally using photoelectron spectroscopy, and the ionic formula of silicon nitride Si 3 +1.4 N 4 −1.05 is derived. The electronic structure of α-Si3N4 is studied ab initio using the density functional method. The results of calculations (partial density of states) are compared with experimental data on X-ray emission spectroscopy of amorphous Si3N4. The electronic structure of the valence band of amorphous Si3N4 is studied using synchrotron radiation at different excitation energies. The electron and hole effective masses m * ≈ m * ≈ 0.5m e are estimated theoretically. The calculated values correspond to experimental results on injection of electrons and holes into silicon nitride.