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

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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.

ORCID iDs

Nematiaram, Tahereh ORCID logoORCID: https://orcid.org/0000-0002-0371-4047, Ciuchi, Sergio, Xie, Xiaoyu, Fratini, Simone and Troisi, Alessandro;
CORE (COnnecting REpositories)