Based on the density functional theory （DFT）, using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Z...Based on the density functional theory （DFT）, using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states （DOS） and the band structures （BS） are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.展开更多
基金the National Natural Science Foundation of China(Grant Nos.51261017 and 21261013)the Ministry of Education"Spring Sunshine" Plan Funding,China+1 种基金the Natural Science Foundation of Inner Mongolia Autonomous Region,China(Grant No.2011BS0104)the College Science Research Project of Inner Mongolia Autonomous Region,China(Grant Nos.NJZY12068 and NJZZ13099)
文摘Based on the density functional theory （DFT）, using first-principles plane-wave ultrasoft pseudopotential method, the models of the unit cell of pure ZnO and two highly In-doped supercells of Zn0.9375In0.0625O and Zn0.875In0.125O are constructed, and the geometry optimizations of the three models are carried out. The total density of states （DOS） and the band structures （BS） are also calculated. The calculation results show that in the range of high doping concentration, when the doping concentration is hihger than a specific value, the conductivity decreases with the increase of the doping concentration of In in ZnO, which is in consistence with the change trend of the experimental results.
