Lattice Defects in Zincblende Part II. Formation Energy of Lattice Defects

Abstract

The formation energies of various types of lattice defects in zincblende are calculated by means of Mott-Littleton’s method. A phenomenological expression of interionic potential which contains the covalency binding energy is used in the calculation. In addition, the total energy when the lattice around a defect is not in equilibrium is computed at several positions of the surrounding ions of the defect near the equilibrium point. The results of calculation show that the formation energies of Schottky defect, double hole and Frenkel defect by zinc ion are estimated to be 4∼6 eV. The result that the formation energy of Schottky defect is nearly equal to that of double hole is qualitatively in agreement with the experimental results which have been obtained with pure host crystal of ZnS phosphor.