Theoretical study of Be_x Zn_{1 - x} O alloys

In this article we have studied Be_x Zn_{1 - x} O alloys by the method of total energy plane-wave expansions with ultrasoft pseudopotential technology based on density functional theory (DFT). In order to calculate the electronic structures of the Be_x Zn_{1 - x} O alloys with wurtzite structure, we adopt a 16-atom Be_n Zn_{8 - n} O₈ supercell which allows the simulation of the composition x = 0.0, 0.125, 0.25, 0.375, 0.50, 0.625, 0.75, 0.875, and 1.0. We obtained the equilibrium lattice constants, the formation energies, the band gap energy bowing parameter. The calculated results are consistent with experimental results and indicate that Be_x Zn_{1 - x} O alloys are excellent candidates for achieving band gap modulation to values larger than ZnO. To our knowledge, this is the first time such an ab initio study of these semiconductor alloys has been investigated.