National Repository of Grey Literature 4 records found  Search took 0.00 seconds. 
Electronic Structure Effects in Molecular Junctions
Marek, Štěpán ; Korytár, Richard (advisor) ; Frederiksen, Thomas (referee) ; Vázquez Melis, Héctor (referee)
Molecular electronics is a field investigating transport and transport induced phenom- ena on the one of the smallest functional circuit components - molecules. In this work, we explore the effect of electronic structure effects on the conductance and rotation of the molecules in the junction. We use density functional theory, GW approximation and simple analytical models to understand experimentally observed phenomena and warn about possible drawbacks of adapting GW for cluster based conductance calculations. 1
Quantum transport in nanoscopic systems
Novák, David ; Pokorný, Vladislav (advisor) ; Marek, Štěpán (referee)
Molecular electronics is currently a rapidly evolving field of science that uses both experimental and theoretical methods. Their combination is in many cases unavoidable. This paper will provide the reader with an overview of the experimental methods to inves- tigate nanojunctions and the theoretical description of transport in them. Graphene is a promising candidate in replacing or improving silicon electronics because of its properties. For this reason, our examined systems are derivatives of graphene. The Kwant program- ming package can simulate quantum transport in nanoscopic systems. Its simplicity of use and low computational requirements make it an ideal environment for simulation. We have simulated quantum transport in graphene nanoribbons using this package and obtained their electronic properties. 1

Interested in being notified about new results for this query?
Subscribe to the RSS feed.