用定量低能电子衍射研究了Sn掺杂β-Ga2O3(010) p（1×1）的表面结构

IF 2.1 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2024-11-18 DOI:10.1016/j.susc.2024.122653

Alexandre Pancotti , Diogo Duarte dos Reis , Jerzy T. Sadowski , Alex Sandre Kilian , John Boeckl , Patrick Soukiassian , Christophe Lubin , Ludovic Douillard , Nick Barrett , Tyson Back

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引用次数: 0

摘要

利用定量低能电子衍射（LEED）和x射线光电子能谱（XPS）研究了β-Ga2O3（010）单晶的表面结构。XPS测量显示具有清洁表面的Ga2O3化学计量光谱。LEED始终显示p（1×1）模式，无需表面重建。获得了41个不同衍射点的定量LEED I(V)曲线。将实验I(V)曲线与前五层的模拟结果进行了比较。然后用在所有衍射点处获得的与实验LEED I(V)曲线最拟合的曲线来计算面间弛豫和原子皱褶。在前5个原子层上发现了明显的原子皱缩和面间弛豫。由于皱褶，在最表层产生了~ 2µC/cm2的极化。结构结果与密度泛函理论计算和x射线光电子衍射实验结果吻合较好。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

$Surface structure of Sn doped β-Ga2O3(010) p(1×1) studied by quantitative low energy electron diffraction$

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Surface structure of Sn doped β-Ga2O3(010) p(1×1) studied by quantitative low energy electron diffraction

We have studied the surface structure of a single crystal β-Ga₂O₃(010) using quantitative Low Energy Electron Diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). The XPS measurements show spectra typical of stoichiometric Ga₂O₃ with a clean surface. LEED consistently shows a p(1×1) pattern, free of surface reconstruction. Quantitative LEED I(V) curves are acquired for 41 distinct diffraction spots. The experimental I(V) curves are compared to simulations over the first five layers. The best fits to the experimental LEED I(V) curves acquired at all diffraction spots are then used to calculate the interplanar relaxation and atomic rumpling. Significant atomic rumpling and interplanar relaxation are found over the first 5 atomic layers. As a result of rumpling a polarization of ∼ 2 µC/cm² develops in the topmost surface layer. The structural results are in good agreement with previous density functional theory calculations and experimental X-ray photoelectron diffraction.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.