氧吸附在TiN（001）表面的结构和电子性质：第一性原理研究

IF 2.4 4区物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Current Applied Physics Pub Date : 2025-05-12 DOI:10.1016/j.cap.2025.05.002

Jinwoo Park, Junjin Jeon, Byung Deok Yu

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引用次数: 0

摘要

利用第一性原理电子结构计算，我们研究了不同氧覆盖率下，氧原子在TiN（001）表面的吸附。平均吸附能计算表明，在超高真空条件下，具有钛与两个氮原子和两个氧原子四重配位的p（1×2）表面重构（先前提出的氧覆盖率为0.50单层）在能量上是有利的。利用原子热力学从头算，我们还给出了氧气环境下表面稳定性的温度-压力相图。通过投影态电子密度和功函数计算分析了这些表面的电子特性。此外，我们提供模拟扫描隧道显微镜图像，每个稳定的表面结构，以帮助实验观察。

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Structural and electronic properties of oxygen adsorption on TiN(001) surfaces: A first-principles study

Using first-principles electronic structure calculations, we investigated the adsorption of oxygen atoms on TiN(001) surfaces at various oxygen coverages. The average adsorption energy calculations reveal that the

p (1 \times 2)

surface reconstruction featuring the fourfold coordination of titanium with two nitrogen and two oxygen atoms, previously suggested at an oxygen coverage of 0.50 monolayer, is energetically favorable under ultrahigh vacuum conditions. Utilizing ab-initio atomic thermodynamics, we also present a temperature-pressure phase diagram for surface stability under oxygen gas environmental conditions. The electronic properties of these surfaces are analyzed through projected electronic density of states and work function calculations. Furthermore, we provide simulated scanning tunneling microscopy images for each stable surface configuration to aid experimental observations.

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来源期刊

Current Applied Physics 物理-材料科学：综合

CiteScore

4.80

自引率

0.00%

发文量

213

审稿时长

33 days

期刊介绍： Current Applied Physics (Curr. Appl. Phys.) is a monthly published international journal covering all the fields of applied science investigating the physics of the advanced materials for future applications. Other areas covered: Experimental and theoretical aspects of advanced materials and devices dealing with synthesis or structural chemistry, physical and electronic properties, photonics, engineering applications, and uniquely pertinent measurement or analytical techniques. Current Applied Physics, published since 2001, covers physics, chemistry and materials science, including bio-materials, with their engineering aspects. It is a truly interdisciplinary journal opening a forum for scientists of all related fields, a unique point of the journal discriminating it from other worldwide and/or Pacific Rim applied physics journals. Regular research papers, letters and review articles with contents meeting the scope of the journal will be considered for publication after peer review. The Journal is owned by the Korean Physical Society.