Study of the atomic and electronic structures of amorphous silicon nitride and defects in it

The structure of amorphous silicon nitride obtained by cooling from a melt has been simulated by Car-Parinello molecular dynamics. Several types of Si-Si defect coordination have been revealed. It has been found that, in addition to normal Si-Si bonds, numerous double Si-Si bonds (Si-Si-Si defects) are present in the amorphous structure.