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Impact of Phonon Dispersion on Nonlocal Electron–Phonon Couplings in Organic Semiconductors: The Naphthalene Crystal as a Case Study
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-12-20 00:00:00 , DOI: 10.1021/acs.jpcc.7b08554
Zeyi Tu 1, 2 , Yuanping Yi 1, 2 , Veaceslav Coropceanu 3 , Jean-Luc Brédas 3
Affiliation  

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.

中文翻译:

声子色散对有机半导体中非局域电子-声子耦合的影响:以萘晶体为例

最近的研究指出,光子和声子的色散都可能对有机分子半导体中的非局域电子-声子耦合产生影响。在这里,为了进一步阐明声子色散的影响,我们计算了萘晶体整个布里渊区中的声子模。结果表明,通过仅考虑在布里渊区中心导出的声子模式的计算,低估了整体的非局部耦合。此外,对于平行堆积的二聚体,声子对非局部电子-声子耦合的整体强度的贡献经计算在数量上非常重要,空穴的电子高达40%,电子的电子高达47%。
更新日期:2017-12-20
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