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Title: Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system

Journal Article · · Journal of Photonics for Energy
 [1];  [2];  [3];  [1]
  1. Wayne State Univ., Detroit, MI (United States). Dept. of Chemistry
  2. Univ. of Houston, Houston, TX (United States). Dept. of Chemistry
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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Long-range corrected time-dependent density functional theory has been used to study the solvent effect on excited state properties of PCPDTBT:PCBM (Poly[2,6-(4,4-dimethyl-4H-cyclopenta[2,1-b:3,4-b']-dithiophene)-alt-4,7-(2,1,3-benzothiadiazole)]:[6,6]-Phenyl-C61-butyric acid methyl ester) molecular system. A polarizable continuum model has been applied within the linear response (LR) and state-specific (SS) approaches to account for the dielectric environment. Here, the results show that the influence of the solvent depends on the nature of the excitations. For neutral excitonic states that are essentially localized on a single molecule, the solvent has little or no effects on the excitation energies according to both solvent schemes. On the other hand, for states with a significant amount of charge transfer (CT), the SS approach predicts a sufficient decline in the excitation energy as the dielectric constant increases so that the CT state can be stabilized to the lowest excited state, whereas the LR counterpart shows almost no change. The comparison of two solvent approaches is discussed.

Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC); National Science Foundation (NSF)
Grant/Contract Number:
89233218CNA000001; CHE-1111350; CHE-1664971
OSTI ID:
1483521
Report Number(s):
LA-UR-18-23122
Journal Information:
Journal of Photonics for Energy, Vol. 8, Issue 3; ISSN 1947-7988
Publisher:
SPIECopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Figures / Tables (17)

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Fig 9(p. 29)figure Fig 9

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