Natural Surface Oxidation Consideration in First Principles Modeling of the X-ray Absorption Near Edge Fine Structure of Silicon
Results in Physics(2020)
Voronezh State Univ
Abstract
First-principles calculations of the electronic structure of crystalline silicon and its dioxide were performed on the basis of the density functional theory. The full-potential linearized augmented plane waves method was used with the generalized gradient approximation for the exchange-correlation potential with Perdew, Burke and Ernzerhof functional. X-ray absorption near edge structure of silicon L-3 spectra for these materials were calculated with the use of core-hole approach and supercells. These calculated spectra were used as reference for modeling the X-ray absorption L-3 spectrum of a real silicon sample covered with a layer of natural SiO2 oxide. Comparison of the spectra obtained by the first principles calculations with the results of a high-resolution synchrotron experiments and the suggested approach to their modeling demonstrated the possibility of a complex silicon-oxygen system prospective materials and structures detailed study.
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Key words
Silicon surface oxides,Synchrotron X-ray absorption fine structure,Ab initio calculation,Modeling,Electronic structure
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