The effect of six potential contaminants (Cu, In, Ga, Se, Sn, and Zn) and five potential dopants (Ti, Mn, Sc, V, and Y) on the electronic and optical properties of molybdenum oxide (MoO₃) contact layers for solar cells was investigated using point defect analysis based on density functional theory simulations. Of the contaminants investigated, Sn, In, and Ga were found to be highly insoluble at all relevant temperatures and pressures and therefore not a concern for solar cell manufacturing. Zn, Cu, and Se exhibit some solubility, with the latter two appearing to introduce detrimental defect states near the valence band. This contamination can be avoided by increasing the O₂ partial pressure during MoO₃ deposition. Of the five potential aliovalent dopants, Sc, Ti, and Y were disregarded because of their limited solubility in MoO₃, whereas V was found to be highly soluble and Mn somewhat soluble. The effect of Mn and V doping was shown to be strongly dependent on the O₂ partial pressure during deposition, with a high pO₂ favoring the formation of substitutional defects (potentially beneficial in the case of Mn doping because of the addition of defect states near the conduction band), whereas low pO₂ favoring interstitial defects.

中文翻译：

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MoO ₃晶体的外在缺陷：溶解度及其对电子结构的影响

六种潜在污染物（Cu，In，Ga，Se，Sn和Zn）和五种潜在掺杂物（Ti，Mn，Sc，V和Y）对氧化钼（MoO ₃）触点的电子和光学性能的影响使用基于密度泛函理论模拟的点缺陷分析研究了太阳能电池层。在研究的污染物中，发现Sn，In和Ga在所有相关的温度和压力下都是高度不溶的，因此对于太阳能电池的制造而言并不是问题。Zn，Cu和Se表现出一定的溶解性，后两者似乎在价带附近引入有害的缺陷态。可以通过在MoO ₃期间增加O ₂分压来避免这种污染沉积。在五种潜在的铝价掺杂剂中，Sc，Ti和Y由于在MoO _3中的溶解度有限而被忽略，而发现V是高度可溶的，而Mn则有些可溶。Mn和V掺杂的影响在很大程度上取决于沉积过程中的O ₂分压，较高的p O ₂有利于形成替代缺陷（在Mn掺杂的情况下，由于添加了缺陷态，这可能是有益的）接近导带），而低p O ₂有利于间隙缺陷。