Design of novel n‐type transparent conducting oxides beyond Sn‐doped In₂O₃ has stimulated extensive interest in the past decade. One of the approaches can be using transition metals (TMs) as dopants. In this article, using In₂O₃ as an example, it is shown that TM doping in oxides can be classified into three categories (type‐I, II, or III) based on their TM d‐orbital energy levels reference to the bottom of the conduction band of In₂O₃. It is found that although Mo is proposed to replace Sn as a promising TM donor to achieve higher carrier density in In₂O₃, it actually exhibits unusual dual‐doping behaviors, i.e., it can act as either a deep donor when it occupies the In 8b‐sites (type‐I) or shallow single donor when it occupies the In 24d‐sites (type‐II). The calculated ionization of Mo in In₂O₃ increases as the growth temperature increases, in good agreement with experimental observations but contradict to previous theoretical studies. It is also identified that Zr, Hf, and Ta (type‐III) are better potential donors than Mo and Sn in In₂O₃ for achieving higher carrier mobility and density. The analysis and approach can also be used to improve the doping performance in other oxides.

中文翻译：

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n型透明导电氧化物的设计：In2O3中过渡金属掺杂的情况

在过去的十年中，除了Sn掺杂的In ₂ O _3中，新颖的n型透明导电氧化物的设计引起了人们的广泛兴趣。一种方法是使用过渡金属（TM）作为掺杂剂。在本文中，以In ₂ O ₃为例，表明氧化物的TM掺杂可根据参考底部的TM d轨道能级分为三类（I，II或III型）。 In ₂ O ₃的导带宽度。发现虽然提出了用Mo代替Sn作为有希望的TM供体，以在In ₂ O _3中实现更高的载流子密度。，它实际上表现出不同寻常的双掺杂行为，即当它占据In 8b位（I型）时可以充当深施主，而当占据In 24d位（II型）时可以充当浅单施主。 。随着生长温度的升高，计算得出的In ₂ O ₃中Mo的电离度增加，这与实验观察结果吻合得很好，但与先前的理论研究相矛盾。还可以确定，In ₂ O ₃中的Zr，Hf和Ta（Ⅲ型）是比Mo和Sn更好的潜在供体，可实现更高的载流子迁移率和密度。该分析和方法也可以用于改善其他氧化物的掺杂性能。