Surface oxidation for surface structural stability and electronic properties of InGaN nanowire photocathodes

IF 4.6 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2025-04-13 DOI:10.1016/j.mseb.2025.118311

Zhihao Cao , Lei Liu , Zhidong Wang , Jian Tian , Xingyue Zhangyang , Hongchang Cheng , Xin Guo

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Abstract

In order to explore the effect of oxidized surface on properties of photocathodes, we study InGaN nanowires with oxygen adsorption oxidation and oxygen substitution oxidation by first principles. Oxidized surface formed by oxygen adsorption oxidation is more stable and difficult to clean because of its negative forming energy. Formation energy of oxygen substitution oxidation is positive. This results in the formation of oxides that are unstable. In addition, in oxygen substitution oxidation, the surface of nanowires is more easily oxidized. In band structure, oxygen adsorption will increase bandgap due to the weakening of surface state. Oxygen substitution will cause energy band to shift towards lower energy end. Conduction band splits and crosses Fermi level to form N-type semiconductor. Our calculation results show that surface oxidation is unfavorable to InGaN nanowire which will harm its performance. Oxygen-poor environment can limit surface oxidation of InGaN nanowires to some extent.

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表面氧化对InGaN纳米线光电阴极表面结构稳定性和电子性能的影响

为了探索氧化表面对光电阴极性能的影响，我们通过第一性原理研究了氧吸附氧化和氧置换氧化的 InGaN 纳米线。氧吸附氧化形成的氧化表面更稳定，而且由于其形成能为负值而难以清洁。氧置换氧化的形成能为正值。这导致形成的氧化物不稳定。此外，在氧置换氧化中，纳米线表面更容易被氧化。在能带结构中，由于表面态减弱，氧吸附会增加带隙。氧置换会导致能带向低能段移动。导带分裂并越过费米级，形成 N 型半导体。我们的计算结果表明，表面氧化对 InGaN 纳米线不利，会损害其性能。贫氧环境可以在一定程度上限制 InGaN 纳米线的表面氧化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.