First-Principle Study on the Hexagonal Phase Properties for ZnO under High-Pressure

摘要

The evolution regularity of the optical properties and electronic structure for ZnO hexagonal phase is studied under high-pressure, by using first-principles plane wave pseudo-potential method. The method is based on density functional theory (DFT) within the generalized gradient approximation (GGA) approaches. The calculation reveals that the valence band and the conduction band move to the direction of low energy and the direction of high energy by an increase of pressure, respectively, and thus the band gap is enlarged. The results of calculate also show that the energy band structure of ZnO hexagonal phase changes and the band gap is broadened with the increasing of pressure, which results in the move of the optical absorption margin and the optical absorption peak towards the aspect of the high energy.