VP2 - Novel Materials Applications

Vertical Project 2, Novel Materials Applications, is devoted to the application of quantum simulations, enhanced sampling methods and materials informatics to the high-throughput design of materials of materials with novel properties, in the domain where techniques like density functional theory provide already predictive accuracy. Major objectives of VP2 are the development of novel materials for energy and the environment, information-and-communication technologies, and the characterization of the properties of organic crystals relevant to the electronics or pharmaceutical industry. 

Group Leaders

Ursula Röthlisberger
Project leader
EPFL, Lausanne
Alfredo Pasquarello
Deputy director
EPFL, Lausanne
Nicola Marzari
Director
EPFL, Lausanne
Wanda Andreoni
Group leader
EPFL, Lausanne
Clémence Corminboeuf
Group leader
EPFL, Lausanne
Daniele Passerone
Group leader
Empa, Dübendorf

Some of the recent highlights include photovoltaics, where in a joint experimental and theoretical investigation it has been possible to  develop a dye-sensitized solar cell (DSSC) with record efficiency based on novel computationally designed sensitizers, to provide a molecular interpretation of the first in situ atomic force microscopy measurements of a device under realistic working conditions and to identify a coverage-dependent phase transition of the absorbed dyes.

In a further joint experimental/theoretical project, graphene nano ribbon heterojunctions were produced by combining hydrocarbon precursors with nitrogen substituted analogues and the electronic properties of these and related systems were calculated showing that the electronic levels of the graphene nanoribbon can be controlled via chemical substitution of the monomers.

In energy storage, we were able to characterize the conduction properties of zirconium-containing lithium-lanthanum oxide, a promising candidate for use as solid state electrolyte in Li-based batteries, and could assess the effect of doping on the stabilization of the different polymorphs.

For CO2 sequestration, we have been able to give a detailed computational characterization of the chemical reactions involved in CO2 capture and release in monoethanolamine solutions.