Dresden 2020 – scientific programme

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O: Fachverband Oberflächenphysik

O 49: Poster Session - Organic Molecules on Inorganic Substrates: Electronic, Optical and Other

O 49.9: Poster

Tuesday, March 17, 2020, 18:15–20:00, P2/EG

Surface spectroscopy of functionalized Si(001) surfaces — •Stefano Mazzei, Valérie Véniard, and Christine Giorgetti — Laboratoire des Solides Irradiés, École Polytechnique, CNRS, CEA/DRF/IRAMIS, Institut Polytechnique de Paris

Understanding the mechanism of interaction between amino acids and peptides with surfaces opens new perspectives. Adsorption of DNA molecules on semiconducting surfaces is evoked for the design of bio-sensors or the production of bio-materials. The possibility to functionalize surfaces with bio-molecules, to create organized structures up to nanometers’ distances depends on our capability to understand precisely the mechanisms which govern the deposition of molecular films onto different kinds of surfaces. For these reasons, this kind of systems have been intensively studied during last decades .
We present in this poster the results obtained for the Si(001) surface functionalized with two different molecules, the Thymine and the Uracil. The electronic structure has been obtained with a DFT approach, using Abinit . Using DP, which allows the calculation of the dielectric response of materials in the TDDFT framework, we computed several surface-related linear spectroscopy quantities (Reflectance Anisotropy Spectrum, adsorbance anisotropy...), that are compared with previous studies. Finally, the code 2Light, which has been recently extended to the case of surfaces, has been used to study the Second Harmonic Generation of the Si(001) functionalized with nucleobases, including local field effects.