The electronic properties of dangling bonds in silicon

Abstract

We have used our direct-matrix self-consistent pseudopotential method to calculate the electronic structure of dangling bonds at line defects and at the reconstructed vacancy in silicon. We find that the width and form of the dangling-bond bands obtained in our calculations are incompatible with the conventional interpretation of the DLTS peaks observed in plastically deformed crystals. We also show that the omission of the effects of electron-electron interaction, temperature dependence, and the Franck-Condon effect in the analysis of standard electrical measurements - e.g. Hall effect and photoconductivity - lead to misleading conclusions concerning the overall character of line-defect phenomena.