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Electronic structures of substitutional C and O impurities in wurtzite GaN

机译：纤锌矿型GaN中置换C和O杂质的电子结构

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摘要

The electronic structures of the substitutional O on N site and C on Ga site in wurtzite GaN have been studied by employing ab initio 'mixed-basis + norm conserving non-local pseudo-potential' method and a 32-atom wurtzite supercell with and without lattice relaxations. Present calculations indicate that the host Ga atoms bonding to O impurity relax outward slightly while one of them draws along the c-axis toward another. The charge density distribution appears distinctly lower with lattice relaxations near the host Ga atoms bonding to the O impurity. These results suggest that the substitutional O with cation-cation-bond configuration is likely to act as the DX center in wurtzite GaN with heavy O dopants. On the other hand, the host N atoms bonding to the substitutional C relax inward largely which is accompanied by one of them turning toward another. The charge density distributions around the substitutional C are distinctly higher with lattice relaxations. The results of the energy band structure suggest that the substitutional C acts as a deep electron trap that is expected to offer electrons under light excitation.
机译：通过采用从头算“混合基+范数守恒非局部伪势”方法和32原子纤锌矿超晶格超级电池，研究了纤锌矿GaN中N位置取代O和Ga位置C的电子结构。晶格弛豫。目前的计算表明，与O杂质键合的主体Ga原子略微向外松弛，而其中一个沿c轴向另一个方向拉动。电荷密度分布明显降低，且与Ga原子键合至O杂质的主体Ga原子附近出现晶格弛豫。这些结果表明，在具有重O掺杂剂的纤锌矿GaN中，具有阳离子-阳离子键构型的取代O很可能充当DX中心。另一方面，与取代C键合的主体N原子向内大量弛豫，伴随其中一个转向另一个。随着晶格弛豫，取代C周围的电荷密度分布明显更高。能带结构的结果表明，取代C充当了深电子陷阱，有望在光激发下提供电子。

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