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First-Principle Study of Electronic Properties of Ultrathin Layers
Nezval, David ; Vázquéz, Hector (oponent) ; Friák, Martin (oponent) ; Bartošík, Miroslav (vedoucí práce)
This work characterizes the structural properties of adsorbed gallium atoms and water molecules on graphene. It also investigates the changes in the electronic properties of graphene caused by the adsorption of each adsorbent. The density functional theory (DFT) calculations are the perfect tool to investigate and explain the physical and chemical processes that occur during adsorption. The electronic properties are studied using band structure calculations and the Bader charge analysis. Recent experimental findings have revealed that in low concentration the Ga atoms negatively dope (n-doping) graphene. This doping effect is reduced at higher Ga concentrations when the clustering of Ga atoms occurs. This work presents the adsorption of individual Ga atoms and the Ga clusters. While single atoms n-dopes graphene with 0.64 electrons, atoms bound in clusters interact with each other and thus weaken the doping of graphene. Cluster formation is fundamentally affected by the diffusion of Ga atoms over graphene. Therefore, a section is devoted here to calculations of the diffusion barrier energy and how this barrier can be affected by the charging of graphene. The experimental observations indicate positive doping (p-doping) of graphene exposed to water molecules. However, these observations were not supported by DFT calculations. This thesis investigates the effect of multilayer water on the electronic properties of graphene. Attention has been paid to the influence of the water molecule orientation in the first layer toward graphene on its doping properties. The presented results show p-doping of graphene when 6 or more layers of water are oriented by oxygen to graphene.
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DFT výpočty grafenu s výhledem na uplatnění v biosenzorech
Špaček, Ondřej ; Friák, Martin (oponent) ; Bartošík, Miroslav (vedoucí práce)
Tato diplomová práce se zaměřuje na výpočet strukturních a elektronových vlastností grafenu po adsorpci atomárního a molekulárního kyslíku a močoviny pomocí teorie funkcionálu hustoty (DFT). Je zde studován vliv van der Waalsovy interakce na strukturu a adsorpční energii, vlivy teplotních korekcí, distribuce hustoty náboje a míra elektronového dopování grafenu po dosednutí adsorbátu na vrstvu grafenu.
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DFT výpočty grafenu s výhledem na uplatnění v biosenzorech
Špaček, Ondřej ; Friák, Martin (oponent) ; Bartošík, Miroslav (vedoucí práce)
Tato diplomová práce se zaměřuje na výpočet strukturních a elektronových vlastností grafenu po adsorpci atomárního a molekulárního kyslíku a močoviny pomocí teorie funkcionálu hustoty (DFT). Je zde studován vliv van der Waalsovy interakce na strukturu a adsorpční energii, vlivy teplotních korekcí, distribuce hustoty náboje a míra elektronového dopování grafenu po dosednutí adsorbátu na vrstvu grafenu.
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Correlated microscopy of electronic and material properties of graphene grown on diamond thin films
Rezek, Bohuslav ; Čermák, Jan ; Varga, Marián ; Tulic, S. ; Skákalová, V. ; Waitz, T. ; Kromka, Alexander
In this work we compare growth of graphene on diamond thin films that enable large area processing. We use films with different crystal size and surface roughness to obtain deeper insight into formation and properties of GoD. The diamond films are coated by a nm thin sputtered Ni layer and heated to 900°C in a forming gas atmosphere (H2/Ar) to initiate catalytic thermal CVD process. The samples are cleaned from residual Ni after the growth process. We employ scanning electron microscopy, Raman micro-spectroscopy and Kelvin probe force microscopy to correlate material, structural, and electronic properties of graphene on diamond. We show how grain size and grain boundaries influence graphene growth and material and electronic properties. For instance we show that the grain boundaries (with non-diamond carbon phases) in diamond films have an important role. They influence the electronic properties and they are beneficial for forming graphene on diamond higher quality.
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Microscopic characterization of graphene material and electronic quality across neighbouring, differently oriented copper grains
Čermák, Jan ; Yamada, T. ; Ganzerová, Kristína ; Rezek, Bohuslav
We study graphene grown across the boundary of three such grains having bright, medium, and dark color in reflection. Raman micro-spectroscopy proves presence of mostly a monoor bi-layer graphene on all the grains. Yet intensity of Raman 2D band is grain-dependent: highest at the darkest grain and lowest at the brightest one. Contrary, conductive atomic force microscopy detects the highest conductivity at the brightest grain and the lowest current at the darkest grain. This is attributed to dominant electrical current path through graphene and underlying oxide thickness of which also depends on the type of copper grain. We correlate and discuss the results with view to better understanding of graphene growth and electronic properties on large area copper substrates.
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