Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory



Nematiaram, Tahereh, Ciuchi, Sergio, Xie, Xiaoyu, Fratini, Simone and Troisi, Alessandro ORCID: 0000-0002-5447-5648
(2019) Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 123 (12). pp. 6989-6997.

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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.

Item Type: Article
Depositing User: Symplectic Admin
Date Deposited: 22 May 2019 14:41
Last Modified: 19 Jan 2023 00:43
DOI: 10.1021/acs.jpcc.8b11916
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3042470