Abstract
We develop a lattice model utilizing coarse-grained molecular sites to study charge transport in molecular semiconducting materials. The model bridges atomistic descriptions and structureless lattice models by mapping molecular structure onto sets of spatial vectors isomorphic with spin vectors in a classical n-vector Heisenberg model. Specifically, this model incorporates molecular topology-dependent orientational and intermolecular coupling preferences, including the direct inclusion of spatially correlated transfer integrals and site energy disorder. This model contains the essential physics required to explicitly simulate the interplay of molecular topology and correlated structural disorder, and their effect on charge transport. As a demonstration of its utility, we apply this model to analyze the effects of long-range orientational correlations, molecular topology, and intermolecular interaction strength on charge motion in bulk molecular semiconductors.
| Original language | English (US) |
|---|---|
| Article number | 204102 |
| Journal | Journal of Chemical Physics |
| Volume | 145 |
| Issue number | 20 |
| DOIs | |
| State | Published - Nov 28 2016 |
Funding
The authors thank Brett Savoie for his thoughtful conversations. This research was supported through the ANSER Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0001059, and the lab equipment was supported through the Division of Chemical Sciences, Office of Basic Energy Sciences, the U.S. Department of Energy, under Contract No. DE-AC02-06CH11357. K.L.K. would also like to thank the AFOSR MURI Grant No. FA9550-11-1-0275 for their support.
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry