Landscape of s-triazine molecule on Si(100) by a theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study

Abstract

The chemisorbed structure for an aromatic molecule on a silicon surface plays an important part in promoting the development of organic semiconductor material science. The carbon K-shell x-ray photoelectron spectroscopy (XPS) and the x-ray absorption near-edge structure (XANES) spectra of the interfacial structure of an s-triazine molecule adsorbed on Si(100) surface have been performed by the first principles, and the landscape of the s-triazine molecule on Si(100) surface has been described in detail. Both the XPS and XANES spectra have shown their dependence on different structures for the pristine s-triazine molecule and its several possible adsorbed configurations. By comparison with the XPS spectra, the XANES spectra display the strongest structural dependency of all of the studied systems and thus could be well applied to identify the chemisorbed s-triazine derivatives. The exploration of spectral components originated from non-equivalent carbons in disparate local environments has also been implemented for both the XPS and XANES spectra of s-triazine adsorbed configurations.

Theoretical characterization of the adsorption configuration of pyrrole on Si(100) surface by x-ray spectroscopy

“…[11] Its interaction with the silicon surface is complex, which produces various adsorption configurations. [12][13][14] Pyrrole is a five-element heterocyclic compound containing a nitrogen heteroatom. Its derivatives are widely used as raw materials for organic synthesis and medicine, utilized as a chromatograph to analyze standard material, and also applied to organic synthesis and the pharmaceutical industry.…”