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DFT simulations of interaction of organic molecules with oriented surfaces
Krejčí, Ondřej ; Kocán, Pavel (advisor) ; Lazar, Petr (referee) ; Palotás, Krisztián (referee)
This thesis concerns my theoretical calculations and simulations in comparison with experimental measurements acquired by means of surface science techniques on bare surfaces and molecules adsorbed on surfaces. In the beginning of the thesis I briefly describe the density functional theory (DFT) method, which is used for calculations of geometric and electronic structure of surfaces and absorbed molecules. It is followed by a quick overview of the scanning probe microscopy (SPM) and X-ray spectroscopy techniques that provided experimental context for my calculations. In the later part of my thesis I introduce publications on which I participated. In these works, direct results of my DFT calculations or simulations based on DFT outputs helped to reveal geometric and electronic structure of acetophenone adsorbed on Si(111) surface, on-surface oligomerized organic molecules and boron atoms used for substitational doping of graphene. The simulations also enable us to probe a laser initiated CO hydrogenation in real time. A big part of my work was the development of some simulation methods for SPM imaging of molecules on surfaces with flexible tip apexes. These simulation methods helped to create a comprehensive overview of SPM techniques performed with flexible tip apexes. 1
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Characterization of Nanostructures Deposited by High-Frequency Magnetron sputtering
Hégr, Ondřej ; Boušek, Jaroslav (advisor)
This thesis deals with the analysis of nano-structured layers deposited by high-frequency magnetron sputtering on the monocrystalline silicon surface. The content of the work focuses on the magnetron sputtering application as an alternative method for passivation and antireflection layers deposition of silicon solar cells. The procedure of pre-deposite silicon surface cleaning by plasma etching in the Ar/H2 gas mixture atmosphere is suggested. In the next step the silicon nitride and aluminum nitride layers with hydrogen content in Ar/N2/H2 gas mixture by magnetron sputtering are deposited. One part of the thesis describes an experimental pseudo-carbide films deposition from a silicon target in the atmosphere of acetylene (C2H2). An emphasis is placed on the research of sputtered layers properties and on the conditions on the silicon-layer interface with the help of the standard as well as special measurement methods. Sputtered layers structure is analyzed by modern X-ray spectroscopy (XPS) and by Fourier infrared spectroscopy (FTIR). Optical ellipsometry and spectrophotometry is used for the diagnostic of the layers optical properties depending upon the wavelength of incident light. A special method of determining the surface lay-out of the charge´s carrier life in the volume and on the surface of silicon is employed to investigate the passivating effects of the sputtered layers.
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