Calculation of the optical properties of the isolated dangling bond in silicon

Abstract

The optical ionization cross section for transitions between the level ε (0,+) of the isolated silicon dangling bond and the valence band is calculated. Comparison with experiment shows that the purely electronic contribution has the correct order of magnitude. It is demonstrated that its shape can be accurately described by including the broadening due to the electron-lattice interaction with a Franck-Condon shift of 0.3 eV. The predicted correlation energy (0.65 eV) and localization of the wave function are fully consistent with experiment.