Proceedings of nanoGe September Meeting 2015 (NFM15)
Publication date: 8th June 2015
We examine the main factors that define charge transport in organic semiconductors. We consider both crystals based on a single molecule building block, such as oligoacenes, and bimolecular charge-transfer crystals in which one component acts as an electron donor and the other as an acceptor. We first discuss the state-of-the-art methodologies used in the derivation of the microscopic parameters (electron-vibration couplings, transfer integrals, band gaps, bandwidths, and effective masses) describing charge transport. In particular, we evaluate the impact that the amount of nonlocal Hartree-Fock exchange included in a hybrid density functional has on these parameters. In the case of disordered systems, we use a combination of electronic-structure calculations and molecular mechanics/molecular dynamics simulations complemented by ensemble and time average approaches to separate the static and dynamic disorder components. Finally, we examine the impact that the interplay between electronic interactions and electron-phonon interactions has on the charge-carrier mobility and its temperature dependence.
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