Presentation Information
[17a-PA3-5]First-principles Calculations on XPS Binding Energies of Light Elements on Al(111), Cu(111), and Ir(111)
〇Insung Seo1, Hiroyuki Kageshima1 (1.Shimane Univ.)
Keywords:
XPS,First-principles calculations,2D materials
X-ray photoelectron spectroscopy (XPS) has been widely utilized as a powerful analytical tool for evaluating material synthesis and chemical states in the field of surface physics. However, chemical reactions occurring at surfaces lead to overlapping signals from not only the target material but also various impurities and reaction byproducts in XPS spectra, which disturbs spectral resolution and hinders accurate analysis. For instance, in XPS analysis using B-1s electrons, boron atoms can be adsorbed not only on the substrate surface but also in subsurface regions, and the multiple signals arising from boron atoms in these different chemical environments interfere with the precise characterization of borophene. Nevertheless, systematic reference data for XPS signatures of various surface adsorption states and impurities have not been well established, causing difficulties in interpreting experimental results. Therefore, if reliable reference values for major surface adsorption configurations and their corresponding electron binding energies were provided, the accuracy and efficiency of experimental XPS analysis could be significantly enhanced.
In this study, we systematically investigated the adsorption behavior of light elements (B, C, N, O), which are either major constituents or impurities in two-dimensional materials, on Al(111), Cu(111), and Ir(111) metal substrates commonly used for two-dimensional material growth, using density functional theory calculations. Figure 1 describes calculated XPS peak of B on Ir(111) as a representative of results. The results of this study are expected to facilitate the interpretation of XPS spectra in the synthesis and characterization of two-dimensional materials and to make significant contributions to understanding complex surface chemical phenomena. Detailed calculation results and discussions for each system will be presented.
In this study, we systematically investigated the adsorption behavior of light elements (B, C, N, O), which are either major constituents or impurities in two-dimensional materials, on Al(111), Cu(111), and Ir(111) metal substrates commonly used for two-dimensional material growth, using density functional theory calculations. Figure 1 describes calculated XPS peak of B on Ir(111) as a representative of results. The results of this study are expected to facilitate the interpretation of XPS spectra in the synthesis and characterization of two-dimensional materials and to make significant contributions to understanding complex surface chemical phenomena. Detailed calculation results and discussions for each system will be presented.