TY - JOUR
T1 - Impact of Phonon Dispersion on Nonlocal Electron-Phonon Couplings in Organic Semiconductors
T2 - The Naphthalene Crystal as a Case Study
AU - Tu, Zeyi
AU - Yi, Yuanping
AU - Coropceanu, Veaceslav
AU - Brédas, Jean Luc
N1 - Funding Information: The work in Beijing was supported by the National Natural Science Foundation of China (Grant No 21373229), the Ministry of Science and Technology of China (Grant Nos 2017YFA0204502, 2014CB643506), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No XDB12020200). The work at the Georgia Institute of Technology was partly supported by the Office of Naval Research (Grant No N00014-17-1-2008). Funding Information: The work in Beijing was supported by the National Natural Science Foundation of China (Grant No 21373229), the Ministry of Science and Technology of China (Grant Nos 2017YFA0204502, 2014CB643506) and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No XDB12020200). The work at the Georgia Institute of Technology was partly supported by the Office of Naval Research (Grant No N00014-17-1-2008). Publisher Copyright: © 2017 American Chemical Society.
PY - 2018/1/11
Y1 - 2018/1/11
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpcc.7b08554
DO - 10.1021/acs.jpcc.7b08554
M3 - Article
SN - 1932-7447
VL - 122
SP - 44
EP - 49
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 1
ER -