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Practical Computation of the Charge Mobility in Molecular Semiconductors Using Transient Localization Theory
- Nematiaram, Tahereh, Ciuchi, Sergio, Xie, Xiaoyu, Fratini, Simone, Troisi, Alessandro
- Journal of physical chemistry 2019 v.123 no.12 pp. 6989-6997
- computational methodology, models, physical chemistry, quantum mechanics, semiconductors
- 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.