【摘要】 基于密度泛函理论(Density Functional Theory)的第一性原理平面波超软赝势方法(USPP),首先对Be、C掺杂Al N的晶格结构进行优化,得到其稳定结构.然后对Be、C掺杂Al N的晶格参数、结合能、能带结构、电子态密度和电荷集居数进行了详细地计算和分析.计算结果表明:Be-2C共掺杂Al N的构型具有更稳定的结构,能使受主能级变宽、非局域化特征明显.因此,Be-2C共掺杂Al N有望成为一种更稳定高效的p型掺杂手段.更多还原

【Abstract】 The stable structure of Be,C- doped Al N was obtained by optimizing using density functional theory( DFT) based on plane- wave ultrasoft pseudopotential( USPP). The lattice parameters,binding energy,band structure,electron density of states and orbital populations of Be,C- doped Al N were calculated and analyzed in detail. The results revealed that the configuration of B- 2C co- doped Al N is more stable structure,it can broaden the acceptor level and make the delocalized features of electrons more obvious. So B- 2C co- doped Al N will be expected as a more stable efficient means of p- type doping.更多还原