Charge-Transfer States at Organic–Organic Interfaces: Impact of Static and Dynamic Disorders

Zilong Zheng, Naga Rajesh Tummala, Tonghui Wang, Veaceslav Coropceanu, Jean Luc Brédas

Research output: Contribution to journalArticlepeer-review

58 Scopus citations


Molecular dynamics simulations are combined with density functional theory calculations to evaluate the impact of static and dynamic disorders on the energy distribution of charge-transfer (CT) states at donor–acceptor heterojunctions, such as those found in the active layers of organic solar cells. It is shown that each of these two disorder components can be partitioned into contributions related to the energetic disorder of the transport states and to the disorder associated with the hole–electron electrostatic interaction energies. The methodology is applied to evaluate the energy distributions of the CT states in representative bulk heterojunctions based on poly-3-hexyl-thiophene and phenyl-C 61 -butyric-acid methyl ester. The results indicate that the torsional fluctuations of the polymer backbones are the main source of both static and dynamic disorders for the CT states as well as for the transport levels. The impact of static and dynamic disorders on radiative and nonradiative geminate recombination processes is also discussed.

Original languageEnglish (US)
Article number1803926
JournalAdvanced Energy Materials
Issue number14
StatePublished - Apr 11 2019
Externally publishedYes


  • P3HT
  • PCBM
  • charge-transfer states
  • organic solar cells
  • static and dynamic disorders

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • General Materials Science


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