Electronic structures and optical properties of ZnO doped with Ba atoms: the first-principles calculations

The electronic structures and the optical properties of wurtzite ZnO doped with Ba atoms (Zn1-xBaxO) are studied using first-principles based on the framework of plane wave ultra-soft pseudo-potential approximation. The calculated results show that the energy band gap of Zn1-xBaxO is amplified and the main peaks of the imaginary part of dielectric function, the reflection spectrum and the absorption spectrum shift to the side of lower energy with the concentration of doped Ba increase. It is also found that the onset of absorption spectrum shifts to the side of higher energy with the dopant increase and the Zn1-xBaxO compound has a new absorption peak compared with pure ZnO. The blue-shift phenomenon and the presence of the new absorption peak imply that Zn1-xBaxO can be as a potentially candidate for optoelectronic materials.