Influence Of Doping Effect On Zinc Oxide By First Principles Studies

Since ZnO shows excellent optical and electrical properties and has various applications in our daily life, this material has become one of major focuses in the research field. Doping in ZnO is one of the most efficient approaches to improve its performance. We use DFT method to systematically study the doping effect of transition element on ZnO. Our calculation results show that the transition pressure from the wurtzite (B4) phase to rocksalt (B1) phase of ZnO decreases with transition element doping, which is consistent with in situ high pressure X-ray powder diffraction results from synchrotron radiation. We outline our studies and results as follows:Firstly, we performed the geometry optimization and calculated the lattice parameters, band structure, the effect of different hydrostatic pressures on ZnO using the density functional theory(DFT) framework, based on the plane wave basis set and ultra-soft pseudo-potentials with the generalized gradient approximation(GGA) functional. We pay due attention to the transition pressure from the wurtzite (B4) phase to rocksalt(B1) phase, the znic blend(B3) phase to rocksalt (B1) phase, the wurtzite(B4) phase to the zinc blende(B3) phase of ZnO, respectively.Secondly, DFT method was used to find the transition intermediate structures and then we systematically study the doping effect of Mn on the phase transition of ZnO based on our proposed transition intermediate structures. Our results provide a theotetical basis for doping approach to control the structure and properties of ZnO and other similar materials.In addition, in consideration of strong correlated interactions, DFT+Hubbard U was applied to calculate the doping effect of Mn on the phase transition of ZnO and We found that our DFT+U results are consistent with our DFT results.