期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 14, 期 7, 页码 3752-3762出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00235
关键词
-
资金
- EPRSC
- China Scholarship Council
- embedded CSE programme of the ARCHER UK National Supercomputing Service
- EPSRC [EP/N021754/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/N021754/1] Funding Source: researchfish
A substantial amount of evidence indicates a relevant role played by the nonlocal electron-phonon couplings in the mechanism of charge transport in organic semiconductors. In this work, we compute the nonlocal electron-phonon coupling for the prototypical molecular semiconductors rubrene and tetracene using the phonon modes obtained from ab initio methods. We do not make the rigid molecular approximation allowing a mixing of intra- and intermolecular modes, and we use a supercell approach to sample the momentum space. Indeed, we find that some low-frequency intramolecular modes are mixed with the rigid-molecule translations and rotations in the modes with the strongest electron-phonon coupling. To rationalize the results we propose a convenient decomposition of the delocalized lattice modes into molecular-based modes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据