Effect of Fe doping on the electronic structure, optical and electrical properties of ZnO compound: Ab initio insights

By means of first-Principe method within TB-mBJ approach and Boltzmann transport equations, the electronic structure, optical and electrical properties of zinc oxide doped with Iron are investigated. Both calculated band gap and lattice parameters of pure ZnO are found to be in reasonable agreement with the experimental measurements. Furthermore, the doping ZnO with Fe leads to the appearance of some deep impurity levels in the band gap arisen from Fe-3d states. Indeed, these deep level donors enhance the infrared and visible-light absorption. Besides, we notice that the electrical conductivity is enhanced while the carrier mobility is decreased after Fe doping.