Electronic coupling between donor and acceptor moieties is an essential component for the estimation of charge transport in solid materials. However, these calculations are often performed on isolated dimers, thus neglecting the polarization effect of the solid matrix on the coupling. We have extended the evaluation of this quantity to the solid phase through density functional theory calculations with periodic boundary conditions. We present two applications of this approach: i) charge transfer from a film of Zn phthalocyanine (ZnPc) to graphene; ii) charge transport in conducting organic polymers (COPs). In the first case, we explain the experimental observation that the transfer rate from ZnPc to graphene is faster towards a single graphene layer than to a double layer. In the second example, we explore the role of polarization and disorder in COPs by varying the orientation of the polymers chains within the unit cell.<br/>

Evaluation of electronic coupling in solids with DFT and PBC calculations

251st National Meeting (2016)

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