Abstract
We present a systematic study on the structural and electronic properties of all alloy configurations of BexZn1−xO in a unit cell with 16 cations using density functional theory (DFT) methods. The 216 complexity is reduced by considering the symmetry of the parent structures. The experimental structures and electronic properties of the bulk material are reasonably reproduced by the DFT methods. The lattice constants of the alloy are found to follow Vegard’s law [Z. Phys. 5, 17 (1921)] and are comparable with the experimental values. Examining the formation enthalpy of all alloy configurations suggests the possible existence of three metastable order states. The calculated band gap of the BexZn1−xO is also compared with the experimental measurements and the authors found that some alloy configurations with the same concentration can have band gaps differed by ∼1.5eV.
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