论文标题
浓缩碘化物的稳定有序阶段，铜空位配合物
Stable ordered phases of cuprous iodide with complexes of copper vacancies
论文作者
论文摘要
我们对Cu-i二进制的相图进行了详尽的理论研究，重点是Cu-Poor组成，与P型透明传导有关。我们发现，相邻的Cu空位之间的相互作用是稳定非化学计量锌蓝个相的决定因素。这种相互作用导致缺陷复合物，其中Cu空位优先沿[100]晶体学方向对齐。事实证明，这些缺陷复合物在孔电导率上具有重要的影响，因为它们导致传导$ p $ p $ p $ p $ p $ p $ p $ p $ p $ the的影响。此外，我们观察到电子状态密度的特征峰，这可以为这种类型的缺陷复合物提供实验性特征。
We perform an exhaustive theoretical study of the phase diagram of Cu-I binaries, focusing on Cu-poor compositions, relevant for p-type transparent conduction. We find that the interaction between neighboring Cu vacancies is the determining factor that stabilizes non-stoichiometric zincblende phases. This interaction leads to defect complexes where Cu vacancies align preferentially along the [100] crystallographic direction. It turns out that these defect complexes have an important influence on hole conductivity, as they lead to dispersive conducting $p$-states that extend up to around 0.8 eV above the Fermi level. We furthermore observe a characteristic peak in the density of electronic states, which could provide an experimental signature for this type of defect complexes.
