Metal vacancies in Cd 1-x Zn x S quantum dots

Abstract

Structural and electronic characteristics of metal vacancies in nanocrystals Cd1–xZnxS have been studied within the density functional method. The electron state density and vacancy formation energy have been calculated, and an analysis of structural relaxation has been performed. With these theoretical findings and available experimental data, we have concluded that the vacancies of cadmium are the possible centers of radiative recombination in these structures.