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Improving the theoretical description of charge transport in organic crystals.
da Cunha, Wiliam F; de Brito, Sara S; de Sousa, Leonardo E; Enders, Bernhard G; de Oliveira Neto, Pedro H.
Afiliação
  • da Cunha WF; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil. wiliam@unb.br.
  • de Brito SS; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
  • de Sousa LE; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
  • Enders BG; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
  • de Oliveira Neto PH; Institute of Physics, University of Brasília, 70.919-970, Brasília, Brazil.
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.
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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
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
Buscar no Google

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