RAMAN SPECTRA AND ELECTRONIC FEATURES FOR NANOTUBES OF ZnSSeWURTZIOD: AB-INITIO

Abstract

The ternary alloy ZnSxSe1-x wurtziod can be designed by simulation of DFT when varies the contents of S and Se atom. Study change band gaps of alloy wurtziod and density state. Density functional theory considers of the best approximations which associated with accuracy to simulate the geometrical, electronic characteristics and lines active of Raman. The clusters Zn7S3Se4 wurtziods at nano limited that obtains from wurtzite structure, note that band gaps of alloys decrease with the previous results for ZnS and ZnSe ,also when increase concentrations of Se . Nanotubes of Zn7S3Se4 wurtziods can be noted in the geometrical structures, also in this work found that longitudinal optical shifted toward blue. Investigation of Bond lengths with their densities of alloys Zn7S3Se4 wurtziods and the comparative with practical values.