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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

Abstract

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.

Authors:
 [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)
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF)
OSTI Identifier:
1483521
Report Number(s):
[LA-UR-18-23122]
[Journal ID: ISSN 1947-7988]
Grant/Contract Number:  
[89233218CNA000001; CHE-1111350; CHE-1664971]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Photonics for Energy
Additional Journal Information:
[ Journal Volume: 8; Journal Issue: 3]; Journal ID: ISSN 1947-7988
Publisher:
SPIE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; Material Science

Citation Formats

Liu, Kangmin, Li, Hao, Tretiak, Sergei, and Chernyak, Vladimir. Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system. United States: N. p., 2018. Web. doi:10.1117/1.JPE.8.032215.
Liu, Kangmin, Li, Hao, Tretiak, Sergei, & Chernyak, Vladimir. Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system. United States. doi:10.1117/1.JPE.8.032215.
Liu, Kangmin, Li, Hao, Tretiak, Sergei, and Chernyak, Vladimir. Mon . "Solvent effects and charge transfer states in organic photovoltaics: a time-dependent density functional theory study on the PCPDTBT:PCBM low band gap system". United States. doi:10.1117/1.JPE.8.032215. https://www.osti.gov/servlets/purl/1483521.
@article{osti_1483521,
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},
author = {Liu, Kangmin and Li, Hao and Tretiak, Sergei and Chernyak, Vladimir},
abstractNote = {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.},
doi = {10.1117/1.JPE.8.032215},
journal = {Journal of Photonics for Energy},
number = [3],
volume = [8],
place = {United States},
year = {2018},
month = {5}
}

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