The electronic structure,band structure,complex dielectric function and absorption of V doped SnO2 are calculated using first-principles of density functional theory and full potential linearized augmented plane wave method. Generalized gradient approximations ( GGA) are used for handling correlation energy. We find that with the doping of V,SnO2 supercell forms an new electronic occupied state near Fermi energy level which is contributed byV-3d and 0-2p. Dielectric spectrum appears three new dielectric peaks between 0 eV and 3 eV. In high-energy area,the position of main peak has a blue-shift and its intensity reduces. The peaks of absorption spectrum and dielectric spectrum correspond.%基于密度泛函理论采用全势线性缀加平面波方法计算V掺杂SnO2后的电子态密度、能带结构、介电函数和吸收系数.结果表明:由于V的掺入,晶胞SnO2费米能级向导带方向移动,在费米能级附近形成新的电子占据态,出现杂质能带,这是由V-3d态和O-2p态电子杂化所形成;介电谱在0~3.0 eV之间时出现3个新的介电峰,在高能区介电谱主峰位置发生蓝移,峰值强度减少;吸收谱发生展宽,吸收谱与介电谱的峰相对应.
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