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Modeling Charge Transport in Organic Functional Materials

By Zhigang Shuai
Department of Chemistry, Tsinghua University

Charge localization vs. electron coherence, nuclear tunneling effects vs. dynamic disorders and electron-phonon coupling, all these play essential roles in describing the charge transport in organic functional materials and consist of the major challenges for theoretical and computational chemistry. We found that (i) nuclear tunneling effect dominates; and (ii) dynamic disorder does not play appreciable roles; (iii) electron coherence is mostly dispensable for many systems but essential for bandlike transport. Electron-phonon couplings can be treated efficiently through a Wannier-interpolation algorithm applied to describe charge transport with the Boltzmann equation. 


  1. Z. Shuai et al., Chem Soc Rev 2014, 43, 2662.
  2. Z. Shuai, et al. Acc. Chem. Res. 2014, 47, 3301.