Ab initio calculation of intrinsic point defects in CuInSe2
Ab initio calculation of intrinsic point defects in CuInSe2
复制标题
DOI：
10.1016/s0022-3697(03)00208-7
复制
发表时间：
2003-09
影响因子：
4
通讯作者：
C. Domain;S. Laribi;S. Taunier;J. Guillemoles
中科院分区：
文献类型：
--
作者：
C. Domain;S. Laribi;S. Taunier;J. Guillemoles
初步的从头计算不同的点缺陷的能量和电子态密度已被执行的原型黄铜矿半导体CuInSe 2。所使用的模拟方法基于密度泛函理论，在赝势和平面波基础的框架内。所考虑的孤立的中性缺陷是：VCu，VIn，VSe，Cui，Ini，InCu，CuIn和复杂的缺陷是2Cui+CuIn，InCu+ CuIn和2VCu+InCu，其中一些是第一次用先进的从头计算技术计算。与以前的结果一致，我们发现，一些点缺陷（如VCu）和对缺陷（2VCu+InCu）有很低的形成能。一些能量的形成被发现显着低于以前的估计。比较的形成能与交换相关（LDA或GGA）进行了讨论。一些这些理想缺陷的存在下诱导的扰动的状态密度也被提出。
Preliminary ab initio calculation of different point defects energy and electronic density of states have been performed on the prototype chalcopyrite semiconductor CuInSe2. The simulation method used is based on the density functional theory within the framework of pseudo-potentials and plane waves basis. The isolated neutral defects considered are: VCu, VIn, VSe, Cui, Ini, InCu, CuInand the complex defects are 2Cui+CuIn, InCu+CuInand 2VCu+InCu, some of which being computed for the first time by advanced ab initio techniques. In agreement with previous results, we show that some point defects (such as VCu) and pair defects (2VCu+InCu) have very low formation energies. Some energies of formation were found significantly lower than previous estimations. The comparison of the formation energies with the exchange correlation (LDA or GGA) is discussed. The perturbation induced by the presence of some of these ideal defects on the density of states is also presented.