Improving the theoretical description of charge transport in organic crystals.
J Mol Model
; 25(3): 83, 2019 Mar 02.
Article
em En
| MEDLINE
| ID: mdl-30826977
Charge hopping based on Marcus theory is often used to predict charge carrier mobilities in organic crystals, although it is known to systematically underestimate the values. Here we show that this deficiency may lie on a fundamental aspect of quantum statistical averages, rather than on the approximation itself. Under adequate Boltzmann weighing procedure used to evaluate electron and hole transfer integrals, a kinetic Monte Carlo model is employed to describe mobilities in an azacene derivative. The values are in good agreement with experimental data suggesting that the evaluation of transfer integrals may be the weak link in hopping transport models.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Mol Model
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2019
Tipo de documento:
Article
País de afiliação:
Brasil
País de publicação:
Alemanha