Organic semiconductors are often used as light-absorbers in photovoltaic devices and studying the energy flow through these materials is an important field of research. The energy flow is controlled by electronic coupling between the organic semiconductor molecules, which is affected by the distance between the molecules and their relative orientation. Here we calculated the couplings as a function of distance and relative orientation based on semi-empirical calculations of the low-lying excited states of pairs of organic semiconductor molecules. We showed that as distance increased, electronic couplings approach zero. Electronic couplings calculated as a function of rotation were maximized as the rotation brought the molecules to their minimum separation, while electronic couplings were minimized as the molecules approached their maximum separation.
Wat, Jacob H.
"The Effect of Distance and Angle on Electronic Couplings Between F8BT-based Oligomers,"
DePaul Discoveries: Vol. 7
, Article 7.
Available at: https://via.library.depaul.edu/depaul-disc/vol7/iss1/7