Influence of Doping Effect on Zinc Oxide by First Principles Studies
|Keywords||ZnO Doping effects Density functional theory Synchrotron Radiation Nanomaterials|
Zinc oxide (ZnO) has excellent optical and electrical properties , has aroused great attention because of its broad application prospects . The doped elements is to change its inherent nature , an effective way to improve application performance . We study the transition elements doped zinc oxide doping effects , the use of density functional theory (DFT) calculation results showed that zinc oxide doped with transition elements , B4 structure to B1 structural phase transition pressure to reduce , to get this result with synchrotron radiation in situ high - voltage X-ray powder diffraction results . The main contents are as follows : (1 ) using the generalized gradient approximation (GGA) functionals ZnO wurtzite structure ( B4 ) , sphalerite structure ( B3 ) , rocksalt structure (B1) , the geometry of the lattice parameters , band structure , electronic structure, different pressure on the electronic structure of the system ZnO phase transition pressure - enthalpy curves derived the B4 structure with B1 structure between the structure and B3 of B4 , B1 and B3 structure the phase transition pressure. (2 ) the use of density functional theory ( DFT ) and systematic research that may exist in the the ZnO phase transition process transition state intermediate phase from the pressure - enthalpy curve for the transition elements Mn - doped ZnO system , we transition state intermediate phase is based on the system Mn-doped ZnO phase transition , and combined with the middle of the transition state structure elaborated Mn doping effect of ZnO materials and Mn-doped ZnO system computer simulation results can reasonable theoretical basis for the growth of the experiments and materials synthesis . (3) by first-principles calculation of Co doped ZnO phase transition from doping on the phase transition pressure momentum barrier transition state density, volume expansion rate study , found that the doping effect of ZnO the influence order : B1 LT ; Intermediate tetragonal LT ; Intermediate hexagonal, LT strongly associated effects caused for Mn or Co ; B4 (4 ) , we use the DFT U calculated Mn-doped ZnO phase transition , DFT U computing results and consistent with the results of the calculation of the DFT .