揭开 β-Ga2O3 的表面结构 (100),RSC Advances

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揭开 β-Ga2O3 的表面结构 (100)
RSC Advances ( IF 3.9 ) Pub Date : 2023-09-21 , DOI: 10.1039/d3ra04682f
Alex Sandre Kilian ₁ , Abner de Siervo ₂ , Richard Landers ₂ , Guilherme Jean P Abreu ₃ , Mayron S Castro ₂ , Tyson Back ₄ , Alexandre Pancotti ₁

Affiliation

_{目前的工作是对 β-Ga 2} O ₃ (100)进行全面的表面原子结构研究。通过X射线光电子能谱(XPS)、低能电子衍射(LEED)和X射线光电子衍射(XPD)的结构模型系统对β-Ga ₂ O ₃单晶进行模拟和原位表征。允许探测最外层的属性。原位XPD 表征可以从 β-Ga ₂ O ₃表面收集有价值的元素特定短程信息，并将结果与系统且精确的多重散射模拟方法进行比较。实验、表征和模拟有力地证明了原子层距离存在相当大的结构变化。这种原子位移可以澄清理论研究中观察到的电子现象。涉及多重散射计算的实验和理论XPD结果的比较表明β-Ga ₂ O ₃表面有两个可能的终端。光电子衍射曲线的最佳拟合用于计算前五个原子层的面间弛豫。结果与之前的密度泛函理论计算结果非常吻合，使 XPD 成为探测氧化物表面原子结构的有用工具。

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Unravelling the surface structure of β-Ga2O3 (100)

The present work is on a comprehensive surface atomic structure investigation of β-Ga₂O₃ (100). The β-Ga₂O₃ single crystal was studied by a structural model system in the simulations and in situ characterization via X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED) and X-ray photoelectron diffraction (XPD) allowed for probing the outermost layers' properties. In situ XPD characterization allows for the collection of valuable element-specific short-range information from the β-Ga₂O₃ surface, and the results were compared to a systematic and precise multiple scattering simulation approach. The experiments, characterizations, and simulations indicated strong evidence of considerable structural variations in the interatomic layer's distances. Such atomic displacement could clarify the electronic phenomena observed in theoretical studies. The comparison between experimental and theoretical XPD results involving multiple scattering calculations indicated that the β-Ga₂O₃ surface has two possible terminations. The best fits to the photoelectron diffraction curves are used to calculate the interplanar relaxation in the first five atomic layers. The results show good agreement with previous density functional theory calculations, establishing XPD as a useful tool for probing the atomic structure of oxide surfaces.

更新日期：2023-09-21

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