CNDO calculation of energies of Ga atom ejection from defect sites on the GaP(110) surface

Abstract

We have carried out a semi-empirical quantum mechanical calculation of the energy needed to eject a Ga atom from several types of defect sites on the GaP(110) surface. It is shown that the energy needed to remove a Ga atom from defect sites increases according to the sequence: a P(Ga) antisite, a GaP divacancy, a P vacancy, an adatom, a kink site on the surface and a Ga vacancy. All of which the energy lies in the region below 3 eV, and hence ejection of a Ga atom from each of these defects can be induced at least energetically by localization of two electron-hole pairs on a defect site. © 1991.