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Charge Transport

Molecular Crystals

Ab-initio and semi-classical calculations are perfomed to investigate electronic structure, molecular structure and charge transport in pentacene. A transition from adiabatic to nonadiabtic polaronic drift is discovered as a result of an increased electric field strength. As disorder is introduced, a transition to hopping is discovered, with electronic wavefunctions strongly localized.

Related Publications:
Chem. Phys. Lett., 2006, 428, 446
Chem. Soc. Rev., 2010, 39, 2484

Interfaces

Quantum calculations and microelectrostatic computations are performed to clarify the nature of the electronic structure, the geminate pair energetics and dipoles at the pentacene/C60 interface, as archetype for an interface between a donor molecule and a fullerene electron acceptor

Related Publications:
Adv. Funct. Mater., 2009, 19, 3809
J. Phys. Chem. C, 2010, 114, 3215

Charge transport in disordered organic materials and DNA

In order to investigate charge transport in organic materials, we have developed a Monte Carlo simulation software to study the mobility in DNA and polymers. This software simulates the nonadiabatic hopping process below the mobility edge when the wave functions have become localized.

Related Publications:
J. Chem. Phys., 2009, 131, 155102
J. Chem. Phys., 2008, 129, 125102


Responsible for this page: Mathieu Linares

Last updated: 01/20/11