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用局域密度泛函线性丸盒轨道大型超原胞方法 (32个原子 ) ,对纯纤锌矿结构的GaN用调节计算参数 (如原子球与“空球”的占空比 )在自洽条件下使Eg 的计算值 (3 2 3eV)接近实验值 (3 5eV) .然后以原子替代方式自洽计算杂质能级在Eg 中的相对位置 .模拟计算了六角结构GaN中自然缺陷以及与C和O有关的杂质能级位置 ,包括其复合物 .计算结果表明 ,单个缺陷如镓空位VGa、氮空位VN 、氧代替氮ON、炭代替氮CN、炭代替镓CGa等与已有的计算结果基本一致 .计算结果表明杂质复合物会导致单个杂质能级位置的相对变化 .计算了CN ON,CGa CN,CN OV 和CGa VGa,其中CN ON 分别具有深受主与浅施主的特征 ,是导致GaN黄光的一种可能的结构 .
Using the local hypersorption method (32 atoms) of the linear orbit box trajectory by density functional theory, the calculation parameters (such as the duty cycle of atomic sphere and “empty sphere”) of GaN with pure wurtzite structure are in the range of self- (3 2 3 eV) close to the experimental value (3 5eV). Then the relative position of the impurity level in Eg was calculated by atomic substitution. The natural defects in hexagonal structure GaN as well as those in C The results show that single flaw such as gallium vacancy VGa, nitrogen vacancy VN, oxygen instead of nitrogen ON, carbon instead of nitrogen CN, carbon instead of gallium CGa and other existing results The calculated results show that the impurity complexes lead to the relative changes in the energy levels of individual impuritys.The CN ON, CGa CN, CN OV and CGa VGa are calculated, with CN ON having the characteristics of deep acceptor and shallow donor respectively, A possible structure of GaN yellow light.