Mixed quantum-classical dynamics for charge transport in organics

Physical Chemistry Chemical Physics : PCCP
Linjun WangDavid Beljonne

Abstract

Charge transport plays a crucial role in the working principle of most opto-electronic and energy devices. This is especially true for organic materials where the first theoretical models date back to the 1950s and have continuously evolved ever since. Most of these descriptions rely on perturbation theory to treat small interactions in the Hamiltonian. In particular, applying a perturbative treatment to the electron-phonon and electron-electron coupling results in the band and hopping models, respectively, the signature of which is conveyed by a characteristic temperature dependence of mobility. This perspective describes recent progress of studying charge transport in organics using mixed quantum-classical dynamics techniques, including mean field and surface hopping theories. The studies go beyond the perturbation treatments and represent the processes explicitly in the time-domain, as they occur in real life. The challenges, advantages, and disadvantages of both approaches are systematically discussed. Special focus is dedicated to the temperature dependence of mobility, the role of local and nonlocal electron-phonon couplings, as well as the interplay between electronic and electron-phonon interactions.

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Citations

Mar 10, 2016·Journal of Chemical Theory and Computation·Sougata PalOleg V Prezhdo
Mar 12, 2016·Journal of the American Chemical Society·Daniele FazziWalter Thiel
Nov 23, 2015·The Journal of Chemical Physics·Linjun WangOleg V Prezhdo
Jan 2, 2016·The Journal of Physical Chemistry Letters·Linjun WangOleg V Prezhdo
May 14, 2016·The Journal of Physical Chemistry Letters·Linjun WangOleg V Prezhdo
Jun 29, 2016·The Journal of Physical Chemistry. B·Jesse G McDanielArun Yethiraj
Jul 28, 2016·Journal of the American Chemical Society·Yongqing CaiYong-Wei Zhang
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Jan 23, 2020·Advanced Materials·Guillaume SchweicherYves H Geerts
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Aug 28, 2019·Nature Communications·Samuele GianniniJochen Blumberger
Mar 17, 2018·The Journal of Chemical Physics·Xin BaiLinjun Wang
Jan 3, 2019·The Journal of Chemical Physics·Yifan Shen, Linjun Wang
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Sep 29, 2018·The Journal of Physical Chemistry Letters·Y OlivierD Beljonne
Feb 5, 2019·Journal of Chemical Theory and Computation·Ling Yue, Ya-Jun Liu
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Jul 22, 2020·The Journal of Physical Chemistry Letters·Suryoday ProdhanDavid Beljonne
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