A First principle study of structural and electronic properties of ZnO and ZnS Buckyball structures

Abstract

Abstract The nanostructured ZnO and ZnS in Buckyball form have been optimized using first-principle density functional (DFT) approach. For an improved understanding of the systems, investigation of their structural and electronic properties are performed. Study of Density of states (DOS) and partial density of states (PDOS) are carried out. The system obtained a well near reported values of energy and bond length, done previously. DFT study was found to be very much compatible with the theories of solid-state physics. This study provides a good comparison between the properties of ZnO and ZnS buckyball structures, which is reported for the first time. The study may be useful for group II-VI elements based applications on various fields such as OLEDs, Photovoltaics, sensors, biomedical applications etc.