The electronic states of a neutral vacancy in Si are studied through the chemical pseudopotential method by creating a vacancy in a large crystal unit cell containing up to 54 atoms. A localized vacancy state is found in the forbidden gap and its energy is shown to be convergent with respect to the size of the cell. The density of states of the valence band is modified by the presence of the vacancy with additional peaks which give charge localization on the vacany nearest neighbour atoms.
All Science Journal Classification (ASJC) codes
- Condensed Matter Physics
- Materials Chemistry