用第一性原理计算不同Nb掺杂浓度的n型Nb掺杂SrTiO3,研究了Nb掺杂浓度对SrTiO3的形成焓、电子结构和光学性能的影响.在Nb掺杂SrTiO3中Nb替位Ti原子,与实验结果一致.Nb掺杂SrTiO3的费米能级进入导带底部,Nb掺杂SrTiO3呈现n型半导体特征.从微观角度分析了Nb掺杂浓度对导电性的影响,1.11at％ Nb掺杂SrTiO3在可见光范围有强吸收,是一种有潜在应用的光催化材料;而1.67at％和2.5at％Nb掺杂SrTiO3是潜在的透明导电材料.
The n-type Nb-doped SrTiO3 with different doping concentrations were studied by first principles calculations.The effects of Nb concentration on the formation enthalpy,electronic structure and optical property were investigated.Results show that Nb preferentially enters the Ti site in SrTiO3,which is in good agreement with experimental observation.The Fermi level of Nbdoped SrTiO3 moves into the bottom of conduction band,and the system becomes n-type semiconductor.The effect of Nb-doping concentration on conductivity was discussed from the microscopic point of view.Furthermore,the 1.11at％ Nb-doped SrTiO3 shows strong absorption in visible light range and becomes a very useful material for photo-catalytic activity.The 1.67at％ and 2.5at％ Nb-doped models will be potential transparent conductive materials.
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