Estimation of incorporation energies of Zn-Se and Si-S pairs in different surface steps of ZnSe crystals with a semi-empirical finite-size cluster approach

Abstract

Incorporation energies of Zn-Se pairs in various surface step structures of ZnSe crystals are studied by using the semi-empirical parametric method 3 (PM3) for self-consistent field calculations on valence electrons of finite-size clusters. A high difference between the incorporation energies of the two mono steps which spread on the {111} faces in opposite directions was found.