First-principle study of the effect of point defects on the activity, carrier lifetime, and photocatalytic performance of ZnO:(S/Se/Te) system

Abstract

The effect of S/Se/Te-doped ZnO system on photocatalytic performance has been extensively studied. However, theoretical computational studies on S/Se/Te-doped ZnO systems containing O or Zn vacancies are lacking. Previous theoretical computational studies have also ignored the problem of unintentional introduction of H-interstitial impurities in the semiconductor fabrication process in a vacuum environment. In this paper, first-principle study is used to investigate S/Se/Te-doping and the vacancy (VO or VZn) and H gap coexistence on the photocatalytic properties of ZnO. The results showed that the Zn35SHiO35 system has the best hole life, strong activity, obvious red shift of absorption spectrum, and strong oxidation reaction. This has good theoretical reference value to be used as a photocatalyst for oxidative reaction to decompose water to produce H2.