An optimal density functional theory method for GaN and ZnO

We report an optimal DFT method (bBLYP) for studying the GaN and ZnO systems. It is developed by modifying the exchange functional in the hybrid BLYP method in order to overcome the flaw of traditional DFT that often predict a rather small band gap for those semiconductors. Results show that the bBLYP method can describe not only correct band gaps of both GaN and ZnO wurtzite crystals, but also accurate properties of relevant small molecules. The application study of crystal-cut nanoparticles and nanowires reveals a new mechanism for band gap narrowing in GaN/ZnO.