中文摘要：

采用第一性原理的平面波赝势方法和广义梯度近似，研究了纤锌矿ZnO掺杂Ga前后的电子结构和光学性质．计算结果表明，ZnO中引入杂质Ga后，导带底主要由Ga4s态和Zn4s态构成，并且Ga4s态跨过费米能级，形成n型半导体．计算得到电子浓度为2．42×10^21cm^-3，掺Ga有效提高了ZnO的栽流子浓度．同时ZnO掺Ga后，ZnO的光学带隙从3．47eV展宽为4．25eV，并且在可见光区几乎无吸收，是理想的透明导电材料．

英文摘要：

The electronic structures and optical properties of pure and Ga-doped Wurtzite ZnO are studied by using first-principles plane wave pseudopotential method within the generalized gradient approximation. The calculation results show that the bottom of conduction band is occupied by Ga4S and Zn4S states,and Ga4s states cutting across Fermi energy produces n-type semiconductor by Ga doped ZnO. E- lectron concentration is 2.42 ×10^21 cm^-3 by calculation, and carrier concentration of ZnO is increased by doping Ga. Meanwhile, optical band gap of ZnO broadens from 3.47 eV to 4.25 eV. There is almost no absorption in the visible light region,and so Ga doped ZnO is an ideal transparent conductive material.