Alessandro Troisi

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The theories developed since the fifties to describe charge transport in molecular crystals proved to be inadequate for the most promising classes of high mobility molecular semiconductors identified in the recent years, including for example pentacene and rubrene. After reviewing at an elementary level the classical theories, which still provide the(More)
Agent-based modeling is a technique currently used to simulate complex systems in computer science and social science. Here, we propose its application to the problem of molecular self-assembly. A system is allowed to evolve from a separated to an aggregated state following a combination of stochastic, deterministic, and adaptive rules. We consider the(More)
Much current experimental research on transport in molecular junctions focuses on finite voltages, where substantial polarization-induced nonlinearities may result in technologically relevant device-type responses. Because molecules have strong polarization responses to changing charge state or external field, molecules isolated between electrodes can show(More)
The charge recombination reaction from the semiconductor (TiO(2)) conduction band to electron accepting electrolytes (I(2), I(2)(-), I(3)(-)) in dye-sensitised solar cells is investigated theoretically. The non-adiabatic theory of electron transfer has been adapted to compute the charge transfer rate measured in different experimental settings (namely with(More)
It is normally assumed that electrons and holes in organic solar cells are generated by the dissociation of excitons at the interface between donor and acceptor materials in strongly bound hole-electron pairs. We show in this contribution that excitons can dissociate tens of angstroms away from the interface and generate partially separated electrons and(More)
We introduced a minimal model of the donor-acceptor interface encountered in organic solar cells to explain the efficient generation of free charges in these systems and we investigated the nature of charge transfer states formed by a delocalized exciton in the donor component. Contrarily to the generally accepted view excitons do not generate strongly(More)
We develop a series of propensity rules for interpreting inelastic electron tunneling (IET) spectra of single-molecule transport junctions. IETS has no selection rules, such as those seen in optical, infrared, and Raman spectra, because IETS features arise not from the field-dipole interaction characterizing these other spectroscopies but from vibronic(More)
Under the assumptions that no two sp 3 carbon atoms are adjacent in the end product of bromination of a fullerene and that the residual π system is a closed shell, graph theory predicts maximum stoichiometries C 60 Br 24 , C 70 Br 26 , C 76 Br 28 , C 84 Br 32 and rules out all but 58 of the ~10 23 addition patterns conceivable for these molecules.
Using a perturbative approach to simple model systems, we derive useful propensity rules for inelastic electron tunneling spectroscopy (IETS) of molecular wire junctions. We examine the circumstances under which this spectroscopy (that has no rigorous selection rules) obeys well defined propensity rules based on the molecular symmetry and on the topology of(More)
Using a range of realistic interface geometries obtained from a molecular dynamics simulation we study the effects of different microscopic atomic arrangements on the electronic structure and charge transfer rates of the prototypical photovoltaic interface between P3HT (poly(3-hexylthiophene)) and PCBM ([6,6]-phenyl-C(61)-butyric acid methyl ester). The(More)