Be，C双受主共掺杂实现P型AlN的第一性原理研究

摘要

The stable structure of Be , C-doped AlN 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 AlN were calculated and analyzed in detail.The results revealed that the configuration of B -2 C co -doped AlN is more stable structure , it can broaden the acceptor level and make the delocalized features of electrons more obvious.So B -2 C co-doped AlN will be expected as a more stable efficient means of p -type doping.%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AlN的晶格结构进行优化，得到其稳定结构。然后对Be、C掺杂AlN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AlN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AlN有望成为一种更稳定高效的p型掺杂手段。