中文摘要：

采用基于密度泛函理论框架下的第一性原理平面波超软赝势方法,在相同环境条件下建立了浓度不同的由Ga原子取代Zn原子的Zn1-xGaxO模型.对低温高掺杂Ga原子的Zn1-xGaxO半导体的能带结构、态密度和吸收光谱进行了计算.结果表明：Ga原子浓度越大,进入导带的相对电子数越多,但是电子迁移率反而减小.通过对掺杂和未掺杂ZnO的电导率以及最小间隙带宽度分别进行了比较,发现ZnO半导体在高掺杂Ga原子的条件下,掺杂浓度越低导电性能越强;而当高掺杂Ga原子含量增加到一定程度时,最小间隙带随掺杂浓度增加而减小.同时还发现在高能区产生吸收光谱红移的现象.计算所得结果与实验中Zn1-xGaxO的原子Ga掺杂量x超过0.04的变化趋势一致.

英文摘要：

We present the band structures and densities of states and calculation of absorption spectrum as well as the relative number of electrons and mobility ratio of electrons scattering from Zn1-xGaxO with different concentration of Ga,and in the condition of high concentration of Ga heavily doped in ZnO semiconductor at low temperature,by adopting the ab-initio plane wave ultra-soft pseudo potential technique based on the density functional theory. It was found that the relative number of electrons increases with the concenteation of Ga increasing,but the mobility ratio of electrons of Zn1-x GaxO decreases. The conductivity and minimum band gaps of the doped and undoped ZnO have been compared respectively, from which we draw the conclusion that the conductivity of Zn1-xGaxO semiconductor decreases with the concentration of Ga increasing. When the concentration of Ga reaches a certain value,the minimum band gap dreases with the concentration of Ga increasing,and the phenomenon of red shift happens in the high energy zone. Calculations is in agreement with the experimental results obtained in Zn1-xGaxO with atomic Ga doping in excess of x = 0. 04.