The popularization of silicon transistor technology has arisen because of the high‐quality native oxide passivation of the silicon surface. The high‐k oxide solution to the continuous scaling of the devices is another technology milestone. In the new era of More Moore and More than Moore, 2D semiconductor alternatives as the channel materials are of considerable interest. Major 2D candidates, however, have not demonstrated thermally induced semiconductor/native oxide interfaces, analogous to Si:SiO₂, for workable devices. Recently, a prototype 2D transistor based on a native oxide high‐k stack was showcased. The transistor is based on Bi₂O₂Se, an emerging layered 2D semiconductor, with its native high‐k oxide, Bi₂O₅Se, grown by thermal oxidation. This holds great promise for the development of 2D electronics. Here, comprehensive first‐principles investigations are carried out on the fundamental electrical properties of the native oxygen and selenium vacancies in Bi₂O₅Se, and two other less explored oxidized forms of Bi₂O₂Se, i.e., Bi₂O₉Se₃ and Bi₂O₁₀Se₃, which are found to have comparable bandgap values to that of Bi₂O₅Se. The corresponding vacancy defect landscapes are provided as an important guideline for the developmental applications of the Bi₂O₂Se:Bi₂O_xSe_y stack, as a 2D analogue of Si:SiO₂.

中文翻译：

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用于纳米电子学的Bi2O5Se，Bi2O9Se3和Bi2O10Se3电介质中的原生O和Se空位缺陷

硅晶体管技术的普及是由于硅表面的高质量天然氧化物钝化而引起的。用于设备连续扩展的高k氧化物解决方案是另一个技术里程碑。在“更多摩尔”和“比摩尔更多”的新时代，作为通道材料的2D半导体替代品备受关注。然而，主要的2D候选材料尚未展示出可工作器件的类似于Si：SiO _2的热诱导半导体/天然氧化物界面。最近，展示了基于原生氧化物高k堆栈的2D原型晶体管。该晶体管基于Bi ₂ O ₂ Se（一种新兴的分层2D半导体），具有本机的高通过热氧化生长的k氧化物Bi ₂ O ₅ Se。这为二维电子学的发展带来了广阔的前景。这里，全面第一原理调查是在毕上的天然氧和硒空位的基本电性能进行₂ ø ₅ Se和其他两个更少探索氧化形式的Bi ₂ ö ₂硒，即，铋₂ ö ₉硒₃和Bi ₂ O ₁₀ Se _3的带隙值与Bi ₂ O _5的带隙值相当硒 相应的空位缺陷态势提供了作为Bi ₂ O ₂ Se：Bi ₂ O _x Se _y堆作为Si：SiO ₂的二维类似物的开发应用的重要指南。