Electric field effects on organic photovoltaic heterojunction interfaces: The model case of pentacene/C60

Rui Rong Bai, Cai Rong Zhang, Zi Jiang Liu, Xian Kai Chen, You Zhi Wu, Wei Wang, Hong Shan Chen

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)


The applied electric field on organic heterojunction interface can significantly affect organic photovoltaic (OPV) performance. Here, to explore electric field effects on OPV heterojunction interface, the pentacene/C60 complexes with face-on and edge-on configurations were constructed as model system, based upon quantum chemistry calculations that take into account of solid polarization effects and apply density functional with optimally tuned range separation parameters, we systematically studied the electric fields effects on the complexes’ geometries, electronic structures, excitation and spectral properties, as well as the rate constants of charge transfer (CT), exciton dissociation (ED) and charge recombination (CR) processes. The electric field can effectively modify interface electronic structures and energy level alignments, and the increasing of electric field that is perpendicular to interface can increase CT energetic loss, reduce the lowest CT excitation energy and the open-circuit voltage. The introducing electric field can modulate the kinetics of electron processes at heterojunction interface.

Original languageEnglish
Article number112914
JournalComputational and Theoretical Chemistry
Publication statusPublished - Sept 15 2020
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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