First principles study on Zn doped MgO using Hubbard U correction

• Published in: Materials Research Express
• Main Author: Taib M.F.M.; Mustaffa D.T.; Hussin N.H.; Samat M.H.; Ali A.M.M.; Hassan O.H.; Yahya M.Z.A.
• Format: Article
• Language: English
• Published: Institute of Physics Publishing 2019
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85070323926&doi=10.1088%2f2053-1591%2fab1200&partnerID=40&md5=c4c11045ed4d9f88497502f16354f8ee

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.