摘要
利用密度泛函理论和广义梯度近似的超软赝势方法,计算了含有髙组分In的InGaN材料的晶格常数、形成能和能带结构.结果表明:晶格常数随着Ga掺杂浓度的增加而减小;当Ga原子替代掺杂In原子时有最低的形成能,结构最稳定;在替代体系中,随着Ga原子的浓度增加,InGaN材料的带隙值也在增加.计算结果与其他理论计算及实验结果相符.
The lattice constants, formation energy and band structure of the InGaN materials with a high fraction of In have been studied by using first-principles method based on density functional theory and pseudopotentials. The results show that the lattice constants decrease with increasing the doping con- centration. In the case of Ga atoms replace In atoms that has the lowest formation energy. The band gaps increase with increasing Ga concentration in InxGa1-xN materials. The calculation results consistent with the experiment and other theoretical results.
出处
《内蒙古师范大学学报（自然科学汉文版）》
CAS
北大核心
2012年第3期269-273,共5页
Journal of Inner Mongolia Normal University(Natural Science Edition)
基金
内蒙古自治区高等学校科学研究项目(NJ09026)
关键词
InGaN材料
形成能
间隙和替代
第一性原理
InGaN materials
formation energy
clearance filling and replacement
first-principle
