Study On The Optical Properties Of In,N Co-doped ZnO

ZnO has many excellent properties.However,the amount of n-type ZnO thin-film materials production is particularly more,it is difficult to achieve P-type ZnO.On the basis of this,our research on ZnO doped with P type is imperative.This is also the core of its device-based application technology,is also the first study of the first issue of ZnO.It has long been thought that nitrogen is a doping source of ZnO.However,very high hole concentration,the frequent generation of p-type ZnO mobility delay has not been completed.In general,In,N co-doped ZnO research less,especially in its theoretical aspects of the study.In this case,we found the starting point,this paper uses the DFT plane wave pseudopotential method to In,N co-doped ZnO,pure ZnO,In-doped ZnO optical properties and electronic structures were compared to systematically explored,The doping is performed in an alternative manner.Finally,the electronic structures of pure ZnO,In doped ZnO,In,N co-doped ZnO were analyzed and compared.At the same time,a relatively systematic first-principles study of Au,N codoped ZnO has been made.In this paper,we use the first principle based on density functional theory and the generalized gradient approximation.The optical properties of In and N co-doped ZnO were analyzed.The calculated results show that the partially folded state of the valence band after increases after doping and the band gap becomes narrow.Compared with undoped and undoped In doping,the complex dielectric function,refractive index,reflectance and extinction coefficient of In and N co-doped ZnO all change obviously,and all move to low energy direction.The ZnO band gap shrinks,the valence band widens and the light absorption is better.It can be seen from the calculation that the p-type ZnO,In-N co-doped ZnO is more stable than the In-doped ZnO in the electronic structure and optical properties.The calculated results show that In,N co-doped ZnO is still a direct bandgap semiconductor material.Finally,in the study of Au and N co-doping,the bandgap shrinkage and valence band broadening of doped ZnO were also found.The localized electron density distribution in the valence band is more favorable than that in the case of N-doped ZnO.Compared with undoped ZnO,the dielectric and absorption coefficients are significantly enhanced in the visible and ultraviolet regions.Theoretically,it can be found that the optical and electronic properties are related.