Impact of the electron–phonon coupling symmetry on the polaron stability and mobility in organic molecular semiconductors

文献情報

出版日 2015-12-07

DOI 10.1039/C5CP06577A

インパクトファクター 3.676

著者

Sven Stafström

原文を見る

要旨

The influence of the interplay between symmetric and antisymmetric inter-molecular electron–phonon (e–ph) coupling mechanisms on the polaron stability and mobility in organic semiconductors has been theoretically investigated at a molecular level. A semi-empirical Holstein–Peierls model is used which in addition to the symmetric and antisymmetric inter-molecular e–ph interactions also includes an antisymmetric intra-molecular e–ph coupling. Our results show that the symmetric e–ph coupling plays the role of destabilizing the polaron as a result of temperature induced phonons that, via the symmetric coupling, affects the charge distribution of the polaron. Considering this kind of coupling, the parameter space for which the polaron is dynamically stable is strongly temperature-dependent. For the combination of symmetric e–ph coupling strength and temperature, which results in a stable polaron, the velocity of the polaron, and therefore also the charge carrier mobility, is not affected by the symmetric e–ph coupling strength.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.