cfaed Seminar Series

Dr. Daniele Passerone , Empa, Swiss Federal Laboratories for Materials Science and Technology

Computer-aided design of graphene-related materials

02.06.2016 (Thursday) , 13:00 - 14:00
Seminar Room 115 (HAL) , Hallwachsstr. 3 , 01169 Dresden

The development of novel materials based on computationally aided design has recently
extended its paradigms to the nanoscale. Surface-supported self-assembly of graphenerelated
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).

After graduation in the University of Genova, Dr. Passerone obtained his
PhD in Condensed Matter Theory at the International School for Advanced
Studies in Trieste with Prof. Tosatti, with a thesis on classical simulation of
structural phase transitions at surfaces. With a Humboldt Fellowship he then
moved to Stuttgart where he developed together with Michele Parrinello
methods for simulating rare events. After postdoctoral appointments in
Switzerland with focus on computational science, for almost ten years he is
group leader at the materials science laboratories of the ETH domain, close
to Zurich, where, using classical and ab initio simulation methods, he works
in close collaboration with experimentalists toward a computer aided design
of novel nanostructures. With a research footprint that bridges fundamental
research and applied science (with industrial collaborations) Dr. Passerone
is also interested in atomistic modeling of surface chemistry, heterogeneous
catalysis, interface science and X-Ray spectroscopy.

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