Ab initio molecular orbital study on atmosphere-sensitive characteristics of the alternate supply OMVPE growth of ZnSe

An insight into surface chemical reactions responsible for the organometallic vapor phase epitaxial (OMVPE) growth of ZnSe under the alternate supply of diethylzinc (DEZn) and dimethylselenium (DMSe) was provided by theoretical interpretation of our previous experimental results. Based on a quantum chemical study, atmosphere-sensitive characteristics of ZnSe growth were attributed to differences in the pathways and the corresponding adiabatic potential barriers between diethylzinc chemisorption onto hydrogen- and methyl-terminated Se-stabilized ZnSe surfaces.