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Electronic excited states in amorphous MEH-PPV polymers from large-scale first principles calculations
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Ma, Haibo, Qin, Ting and Troisi, Alessandro (2014) Electronic excited states in amorphous MEH-PPV polymers from large-scale first principles calculations. Journal of Chemical Theory and Computation, Volume 10 (Number 3). pp. 1272-1282. doi:10.1021/ct4010799 ISSN 1549-9618.
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Official URL: http://dx.doi.org/10.1021/ct4010799
Abstract
The electronic excited states of amorphous polymeric semiconductor MEH-PPV are investigated by first principles quantum chemical calculations based on trajectories from classical molecular dynamics simulations. We inferred an average conjugation length of 5–7 monomers for lowest vertical excitations of amorphous MEH-PPV at room temperature and verified that the normal definition of a chromophore in a polymer based on purely geometric “conjugation breaks” is not always valid in amorphous polymers and a rigorous definition can be only on the basis of the evaluation of the polymer excited state wave function. The charge transfer character is observed to be nearly invariant for all excited states in low energy window while the exciton delocalization extent is found to increase with energy. The interchain excitonic couplings for amorphous MEH-PPV are shown to be usually smaller than 10 meV suggesting that the transport mechanism across chain can be described by incoherent hopping. All these observations about the energetic and spatial distribution of the excitons in polymer as well as their couplings provide important qualitative insights and useful quantitative information for constructing a realistic model for exciton migration dynamics in amorphous polymer materials.
| Item Type: | Journal Article | ||||||||||
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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| Journal or Publication Title: | Journal of Chemical Theory and Computation | ||||||||||
| Publisher: | American Chemical Society | ||||||||||
| ISSN: | 1549-9618 | ||||||||||
| Official Date: | 11 March 2014 | ||||||||||
| Dates: |
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| Volume: | Volume 10 | ||||||||||
| Number: | Number 3 | ||||||||||
| Page Range: | pp. 1272-1282 | ||||||||||
| DOI: | 10.1021/ct4010799 | ||||||||||
| Status: | Peer Reviewed | ||||||||||
| Publication Status: | Published | ||||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||||
| Funder: | Guo jia zi ran ke xue ji jin wei yuan hui (China) [National Natural Science Foundation of China] (NSFC), China. Guo jia ke xue ji shu bu [Ministry of Science and Technology] (CMST), European Research Council (ERC) | ||||||||||
| Grant number: | 21003072 (NSFC), 21373109 (NSFC), 2011CB808604 (CMST) |
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