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基于密度泛函理论的第一性原理全势线性缀加平面波法,分别研究了Al N在Na单掺杂和Na:O共掺杂情况下的晶格结构、电子态密度及能带结构。计算结果表明:Na单掺杂Al N和Na:O共掺杂Al N均为直接带隙半导体材料,且表现出p型掺杂特性;相比于本征Al N晶体,两者的晶格结构均膨胀,而Na:O共掺杂相对Na单掺杂Al N晶格膨胀较小;Na单掺杂Al N的价带顶态密度具有较强的局域化特性,不利于掺杂浓度的提高;与Na单掺杂Al N相反,Na:O共掺杂Al N的价带顶态密度局域化特性明显减弱,受主能级变浅,有利于Al N的p型掺杂。
Based on the first principle of density functional theory (DFT), the full potential linearly coupled with plane wave method was used to study the lattice structure, electronic density of states and band structure of Al N under single-doped Na and single-doped Na 2 O respectively. The calculated results show that both NaN single-doped AlN and Na: O co-doped AlN are direct band gap semiconductor materials and exhibit p-type doping characteristics. Compared with the intrinsic AlN crystal, the lattice While the Na 2 O co-doping expands less than that of Na single-doping AlN lattice. The valence band top density of Na mono-doped Al N has strong localization characteristics, which is unfavorable to doping concentration In contrast with Na-doped AlN, the localized valence band topological density of NaN co-doped AlN obviously decreases and the acceptor level becomes shallower, which is in favor of the p-type doping of AlN.