A DFT plus U Study On The Structural And Electronic Properties Of BeZnO alloys

The structural and electronic properties of BeZnO alloys were investigated by DFT+U method, the U-o,U-p = 10.2eV for O 2p and U-Zn,U-d = 1.4eV for Zn 3d were obtained as the Hubbard U values, using this U values the calculated band-gaps of ZnO and BeO are well consistent with the experimental values. The lattice constant a and c, total energies, band-gaps as well as formation enthalpies were calculated for BexZn1-xO alloys with Be concentration varying from 0 to 0.375. The calculated lattice constants comply with the Vegard's law well, and the band-gap bowing parameter is about 5.2eV, the formation enthalpies exhibit a net increase with Be concentration increasing, higher formation enthalpies imply it is more difficult for higher Be doping level.