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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

Thursday, 02 June 2016
(at 13:00 in room 115, Hallwachsstr. 3)
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Computer-aided design of graphene-related materials

Daniele Passerone

Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, Dübendorf (Switzerland)

The development of novel materials based on computationally aided design has recently extended its paradigms to the nanoscale. Surface-supported self-assembly of graphene-related nanostructures, built “bottom-up” under well-controlled conditions, allows to obtain virtually defect-free extended low-dimensional structures (like nanoribbons), whose properties are dictated by the ones of the molecular precursors and their interaction with the substrate, as recently demonsrated in our laboratory [1].
The systematic computational analysis of entire classes of constituent molecules and of the resulting nanostructures both deploys physical insight and a pre-experiment screening of potential systems. The concept of “materials databases” is extended, for example, to the systematic and controlled doping of nanoribbons and the evaluation of their electronic and transport properties, as well as their applicability to the field of nano electronics. Various types of GNR built in the laboratory and extensively analyzed by our computational methods will be presented as a showcase of the fruitful synergistic interaction between modeling and experiments towards the goal of novel nanostructured devices, including heterojunctions with band alignment and optical gaps that could be suitable for photovoltaics applications.
[1] Ruffieux, P. et al. On-surface synthesis of graphene nanoribbons with zigzag edge topology. Nature 531, 489–492 (2016).

Announcement (pdf)

Invited by G. Cuniberti

Within the nanoSeminar

last modified: 2021.10.21 Thu
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