Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2
Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2
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DOI：
10.1063/1.3544206
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发表时间：
2011-01
影响因子：
3.2
通讯作者：
L. Liborio;C. Bailey;G. Mallia;Stanko Tomi´c;N. Harrison
中科院分区：
文献类型：
--
作者：
L. Liborio;C. Bailey;G. Mallia;Stanko Tomi´c;N. Harrison
采用混合交换密度泛函理论研究了宽带隙黄铜矿CuAlS2。计算了不同环境条件下带电和中性本征缺陷的形成能，结果表明CuAlS2是p型材料，不能通过本征缺陷的形成进行类型反转。计算出的与不同本征缺陷相关的带隙状态用于评论观察到的 CuAlS2 光致发光发射的起源。研究了 CuAlS2 有序缺陷化合物的起源和稳定性，得出结论：CuAl5S8 是一种稳定的有序缺陷化合物，尽管在相空间的小区域内。
Hybrid exchange density functional theory is used to study the wide band gap chalcopyrite CuAlS2. The formation energies of charged and neutral intrinsic defects are calculated for different environmental conditions, and it is shown that CuAlS2 is a p-type material that cannot be type inverted through the formation of intrinsic defects. The calculated band gap states associated with the different intrinsic defects are used to comment on the origin of the observed CuAlS2 photoluminescence emissions. The origin and stability of ordered defect compounds derived from CuAlS2 are investigated, and it is concluded that CuAl5S8 is a stable ordered defect compound, albeit in a small region of phase space.