碘化亚铜与铜空位络合物的稳定有序相
Stable ordered phases of cuprous iodide with complexes of copper vacancies
摘要：
我们进行了详尽的理论研究的相图的铜-I二进制文件，专注于铜穷人的组合物，相关的p型透明导电。我们发现，相邻的铜空位之间的相互作用是稳定的非化学计量的锌相的决定因素。这种相互作用导致缺陷复合物，其中Cu空位优先沿[100]晶体学方向排列。事实证明，这些缺陷复合物对空穴电导率有重要影响，因为它们导致分散的导电$p$ -状态，其延伸到费米能级以上约0.8 eV。此外，我们观察到的电子态密度的特征峰，这可以提供这种类型的缺陷复合物的实验签名。
英文摘要：
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.
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