第一性原理计算Ga,O掺杂Ge材料的电子结构

First-principles study of the electronic structure of Ga,O codoped Ge

利用第一性原理模拟计算了Ga掺杂Ge及Ga、O共掺杂Ge材料的电子结构,对态密度、能带结构进行了分析.结果表明,Ga掺杂Ge材料会使掺杂体系表现为较强的金属性;Ga、O共掺杂会使掺杂体系在低能端出现新的态密度为零区域.通过掺杂能够改变Ge材料的电学和光学特性.

The electronic structure of Ga, O codoped Ge was studied by using first-principles. The band structures and the density of states were also analyzed. The calculation results showed that the introduc- tion of Ga can cause the primary level shift toward high level. A new forbidden band appeared at the low level area in the density states graphic. Ga, O codoping can change the electric and optical characteristic.