Bandgap control in ZnO with Na and Cl adatom: DFT Calculations

The Zinc oxide is well known as a direct wide bandgap semiconductor material with many promising properties for blue/UV optoelectronics, transparent electronics, spintronic devices and sensor applications. Controllable bandgap tuning is important to widen its possible applications. In the present work, we applied density functional theory to study bandgap tuning of ZnO by introducing Na atom and Cl atom. Sodium acts as p-type doping, while chlorine acts as n-type doping for ZnO. The effect of Na and Cl doping in the study was calculated using the Density Functional Theory (DFT) method. The results indicate that ZnO, which is a natural n type semiconductor when doped with p type, has an increase in bandgap, on the contrary, doping with n type decreased its bandgap (paper)