Local surface structure and structural properties of As–Se nanolayers studied by synchrotron radiation photoelectron spectroscopy and DFT calculations
Local surface structure and structural properties of As–Se nanolayers studied by synchrotron radiation photoelectron spectroscopy and DFT calculations
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通过同步辐射光电子能谱和DFT计算研究As-Se纳米层的局域表面结构和结构性质
DOI：
10.1016/j.jnoncrysol.2014.12.013
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
K. Prince
中科院分区：
文献类型：
--
作者：
O. Kondrat;R. Holomb;N. Popovich;V. Mitsa;M. Veres;A. Csík;N. Tsud;V. Matolín;K. Prince
用同步辐射光电子能谱和密度泛函电子结构计算研究了As20Se80、As40Se60和As50Se50薄膜的表面。通过对实验的As 3D和Se 3D芯层进行曲线拟合，确定了薄膜表面的成分和局部结构，研究表明，薄膜的最高表面层有明显的富Se。在离散结构单元模型中对价带光谱进行了解释，在光谱中产生了不同的峰。详细分析和讨论了As20Se80、As40Se60和As50Se50薄膜的表面成分、局域结构形成与价带光谱特征之间的内在联系。
The surfaces of As20Se80, As40Se60and As50Se50films were studied using synchrotron radiation photoelectron spectroscopy and DFT electronic structure calculations. The composition and local structure of the surfaces were determined by curve fitting of the experimental As 3d and Se 3d core levels, and studies show significant Se-enrichment in the top surface layers of the films. The valence band spectra have been interpreted within a model of discrete structural units, giving rise to distinct peaks in the spectra. The interconnection between the surface composition, local structure formation and the features of the valence band spectra of As20Se80, As40Se60and As50Se50films is analyzed and discussed in detail.