Practical computation of the charge mobility in molecular semiconductors using transient localization theory

Nematiaram, Tahereh and Ciuchi, Sergio and Xie, Xiaoyu and Fratini, Simone and Troisi, Alessandro (2019) Practical computation of the charge mobility in molecular semiconductors using transient localization theory. Journal of Physical Chemistry C, 123. 6989–6997. ISSN 1932-7447 (https://doi.org/10.1021/acs.jpcc.8b11916)

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Abstract

We describe a practical and flexible procedure to compute the charge carrier mobility in the transient localization regime. The method is straightforward to implement and computationally very inexpensive. We highlight the practical steps and provide sample computer codes. To demonstrate the flexibility of the method and generalize the theory, the correlation between the fluctuations of the transfer integrals is assessed. The method can be transparently linked with the results of electronic structure calculations and can therefore be used to extract the charge mobility at no additional cost.

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• Item metadata

  Item type:	Article
  ID code:	84511
  Dates:	Date Event 28 March 2019 Published 26 February 2019 Accepted
  Notes:	J. Phys. Chem. C 2019, 123, 12, 6989–6997
  Subjects:	Science > Chemistry
  Department:	Faculty of Science > Pure and Applied Chemistry
  Depositing user:	Pure Administrator
  Date deposited:	02 Mar 2023 13:59
  Last modified:	27 Apr 2024 00:34
  Related URLs:	Journal or Publication
  URI:	https://strathprints.strath.ac.uk/id/eprint/84511