掺杂Nd对ZnO电子结构和光学性质的影响

Effect of rare earth Nd doping on the electronic structure and optical properties of ZnO

研究分析了Nd掺杂对ZnO体系的电子结构和光学性质的影响;根据密度泛函理论(DFT),采用第一性原理平面波超软赝势方法,对Nd掺杂的ZnO晶体结构进行几何优化,并计算体系的能带结构、总态密度、分波态密度、光学性质;结果表明,掺杂后体系晶格常数增大,带隙变宽,费米能级进入导带,介电常数、吸收系数发生较大变化;Nd是一种有效的ZnO体系施主掺杂元素;Nd的掺入提高了ZnO体系的导电性能,改善了光学性能。

The effect of Nd doping on the electronic structure and optical properties of ZnO was studied.Based on the density functional theory （DFT）,the first-principles ultrasoft pseudoptential method was adopted to opti-mize the geometry structure of Nd-doped ZnO and calculate its band structures,density of states （DOS）,partial density of states（PDOS）.The results showed that the lattice constant of ZnO increased,band gap widened,Fer-mi level entered into the conduction band,dielectric constant and absorption coefficient had great change after Nd-doping.The doping element Nd was an effective donor of ZnO.The addition of Nd contributed to improve electrical conductivity and optical performance of ZnO system.