Copper-indium-gallium-selenide (CIGS) alloys are successfully applied in thin-film solar cells. For a better use of the solar spectrum, they also offer the possibility of multijunction devices by tuning the composition in the different layers. As-grown CIGS is intrinsically p-type due to copper vacancies ($V_{\mathrm{Cu}}$), but n-type doping is also useful for applications. While ${\mathrm{Cu}\mathrm{In}\mathrm{Se}}_2$ can be easily turned n-type, ${\mathrm{Cu}\mathrm{Ga}\mathrm{Se}}_2$ cannot, and this represents a problem, because increasing the band gap of CIGS requires a high $\mathrm{Ga}/\mathrm{In}$ ratio. Investigating the effect of hydrogen on ${\mathrm{Cu}\mathrm{Ga}\mathrm{Se}}_2$ by an optimized hybrid functional, we show that hydrogenation from an atomic source, such as, e.g., by a hydrogen plasma treatment, can turn the material n-type due to the formation of shallow donor $V_{\mathrm{Cu}}+2\mathrm{H}$ complexes, while ${\mathrm{H}}_2$ implantation, producing an internal hydrogen reservoir, can be used to produce semi-insulating material. We also show that under normal process conditions, unintentional hydrogen incorporation does not have a significant effect on ${\mathrm{Cu}\mathrm{Ga}\mathrm{Se}}_2$.

中文翻译：

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氢掺杂CuGaSe2n型的可能性

铜铟镓硒（CIGS）合金已成功应用于薄膜太阳能电池。为了更好地利用太阳光谱，它们还通过调整不同层中的成分来提供多结器件的可能性。由于铜的空位，已生长的CIGS本质上是p型（${\mathrm{伏特}}_{铜}$），但n型掺杂对应用程序也很有用。尽管${铜在硒}_{\mathrm{2个}}$可以很容易地变成n型${铜嘎硒}_{\mathrm{2个}}$ 不能，这是一个问题，因为增加CIGS的带隙要求很高 $嘎/在$比率。研究氢对${铜嘎硒}_{\mathrm{2个}}$通过优化的杂化功能，我们显示了来自原子源的氢化（例如通过氢等离子体处理）可由于形成浅施主而使材料变为n型${\mathrm{伏特}}_{铜}+\mathrm{2个}\mathrm{H}$ 配合物，而 ${\mathrm{H}}_{\mathrm{2个}}$注入，产生内部储氢器，可用于产生半绝缘材料。我们还表明，在正常工艺条件下，无意掺入氢不会对氢产生显着影响。${铜嘎硒}_{\mathrm{2个}}$。