Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors

Shi, Liang; Willard, Adam P.

doi:10.1063/1.5044553

Title: Modeling the effects of molecular disorder on the properties of Frenkel excitons in organic molecular semiconductors

Journal Article · Fri Sep 07 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5044553· OSTI ID:1540247

Shi, Liang ^[1];

^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

The Frenkel exciton model offers a convenient framework for simulating electronic excitations in organic conjugated systems that are too large to address with atomistic level electronic structure methods. Parameterization of this model is typically based on analytical expressions that incompletely describe the spatial and temporal correlations that are inherent to many condensed phase molecular systems. In this manuscript, we introduce a general procedure for including these correlations in the Frenkel exciton model, by mapping them directly from all-atom molecular configurations, for instance from classical molecular dynamics. Regardless of system morphology, this mapping automatically captures the spatial and temporal molecular correlations that are otherwise difficult or impossible to represent in terms of low-dimensional correlation functions. We apply this procedure to study the excited state properties of condensed phase materials made up of thiophene oligomers. We demonstrate that Frenkel model parameters can be mapped from a series of single molecule electronic structure calculations, and that for these materials efficient semi-empirical methods are sufficient to accurately reproduce experimental spectral measurements. By analyzing the statistics of model parameters derived from materials with different characteristic morphologies, we highlight failures in some assumptions that are commonly applied when generating model parameters. Finally, by simulating exciton dynamics on a mapped Frenekel exciton model, we demonstrate the ability to quantify the effect of material morphology on the dynamic properties of excitons.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Excitonics (CE); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001088; AC02-05CH11231

OSTI ID:: 1540247

Alternate ID(s):: OSTI ID: 1469046

Journal Information:: Journal of Chemical Physics, Vol. 149, Issue 9; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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