| Summary: | First principles calculations within framework of the density functional theory (DFT) have been carried out to investigate structural, electronic and optical properties of zinc doped magnesium oxide (ZnxMg1-xO) with different zinc concentration (x = 0, 0.125 and 0.25). The crystal structure used in this calculation was cubic MgO with space group of Fm-3m with supercell of 2 × 1 × 1. The total energy was calculated in order to predict the suitable position of zinc dopant. Increased in zinc concentration resulting the lattice parameters of ZnxMg1-xO to increase and the band gap of the material were reduced. The refractive index absorption and loss function improved with the increased of doping concentration of ZnxMg1-xO in comparison to pure MgO. Hubbard+U was used in LDA functional implies viable method in correcting the calculation of electronic properties of ZnxMg1-xO. In addition, this information could provide a direction in synthesizing good photocatalyst material. © 2019 IOP Publishing Ltd.
|
|---|