H-Termination and Local DOS Effects for Silicon Nitride Cluster in Molecular Orbital Calculation

抄録

The cluster model calculations using the discrete variational (DV)-Xα molecular orbital method have been employed to investigate the electronic structure of the silicon nitride surface. It is found that, even though the small silicon nitride cluster is used, the hydrogen termination of edge Si atoms can successfully eliminate the edge effect and give the reasonable electronic structure.