Density-functional electronic structure calculations for native defects and Cu impurities in CdS
Density-functional electronic structure calculations for native defects and Cu impurities in CdS
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DOI：
10.1103/physrevb.74.035210
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发表时间：
2006-07
影响因子：
3.7
通讯作者：
K. Nishidate;Takuya Sato;Y. Matsukura;M. Baba;M. Hasegawa;Taizo Sasaki
中科院分区：
文献类型：
--
作者：
K. Nishidate;Takuya Sato;Y. Matsukura;M. Baba;M. Hasegawa;Taizo Sasaki
我们对含有本征缺陷和铜杂质的纤锌矿硫化镉进行了密度泛函电子结构计算。我们研究了不同电荷态下缺陷的形成能和电离能级。我们的结果表明，S空位是双施主，在缺陷位具有强烈的定域轨道，在类型掺杂下可以作为本征补偿缺陷。另一方面，位于四面体位置的间隙位S是双受主，与最近的S原子形成哑铃状原子组态。杂质铜替代Cd产生单一受主状态，而间隙铜产生单一施主状态。计算的形成能表明，在铜掺杂的硫化镉中，施主状态也会引起补偿。
We performed density-functional electronic structure calculations for wurtzite CdS with native defects and Cu impurity. We investigate formation energies and ionization levels of the defects in various charge states. Our results reveal that the S vacancy is a double donor with the strongly localized orbital at the defect site, and could act as an intrinsic compensation defect under-type doping. On the other hand, the interstitial S at the tetrahedral site is a double acceptor which forms into a dumbbell-like atomic configuration with the nearest S atom. The impurity Cu substituting Cd produces a single acceptor state, while the interstitial Cu generates a single donor state. The calculated formation energies imply that the donor state could also cause the compensation in the Cu doped CdS.