论文标题
孔掺杂对透明导电碘化铜的电子和光学特性的影响
Effects of hole doping on the electronic and optical properties of transparent conducting copper iodide
论文作者
论文摘要
作为透明电子和透明热电学应用的P型半导体，锌蓝铜碘化物一直吸引着越来越多的兴趣。朝着技术应用迈出的关键步骤是，可以通过掺杂而不会恶化透明度来增强碘化铜（CUI）电导率。最近的一项高通量计算研究表明，碘位点上的chalcogen取代可以充当浅的受体。遵循计算预测，最近在实验室中实现了碘，硫和硒取代的掺杂，但是在技术应用方面的途径上仍然很少能解决实验挑战。我们在这里通过{\ it hibio}计算此类取代对CUI的电子和光学性质的影响。我们的结果表明，硫和硒掺杂是获得可控孔浓度的最佳候选者，同时保留可见且高孔迁移率的透明度。
Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step towards technological applications is the possibility to enhance copper iodide (CuI) conductivity by doping without deteriorating transparency. A recent high-throughput computational study revealed that chalcogen substitutions on iodine sites can act as shallow acceptors. Following computational predictions, doping by oxygen, sulfur and selenium substitutions on iodine sites has recently been realized in the laboratory, showing however that few experimental challenges have still to be tackled on the way to technological applications. We investigate here by means of {\it ab initio} calculations the effect of such substitutions on the electronic and optical properties of CuI. Our results suggest that sulfur and selenium doping are the best candidates to obtain a controllable increase of hole concentrations, while preserving at the same time transparency in the visible and high hole mobility.
