Impact of Phonon Dispersion on Nonlocal Electron-Phonon Couplings in Organic Semiconductors: The Naphthalene Crystal as a Case Study

Zeyi Tu, Yuanping Yi, Veaceslav Coropceanu, Jean Luc Brédas

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Recent studies point to the impact that the dispersion of both optical and acoustic phonons can have on the nonlocal electron-phonon couplings in organic molecular semiconductors. Here, in order to further elucidate the influence of phonon dispersion, we have calculated the phonon modes in the entire Brillouin zone of the naphthalene crystal. The results demonstrate that the overall nonlocal couplings are underestimated by calculations in which only the phonon modes derived at the Brillouin zone center are considered. Moreover, the contributions of acoustic phonons to the overall strength of nonlocal electron-phonon couplings are calculated to be quantitatively very significant for parallel-stacked dimers, as high as 40% for holes and 47% for electrons.

Original languageEnglish (US)
Pages (from-to)44-49
Number of pages6
JournalJournal of Physical Chemistry C
Volume122
Issue number1
DOIs
StatePublished - Jan 11 2018
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Fingerprint

Dive into the research topics of 'Impact of Phonon Dispersion on Nonlocal Electron-Phonon Couplings in Organic Semiconductors: The Naphthalene Crystal as a Case Study'. Together they form a unique fingerprint.

Cite this