钒掺杂SnO_2材料的电子结构和光学性质

Electronic Structure and Optical Properties of V Doped SnO_2

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。

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 O-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.