Charge Transport in Conjugated and Saturated Hydrocarbons: Comparing Ballistic and Cotunneling Contributions

Hugo Cabrera-Tinoco, Augusto C.L. Moreira, Luis Borja-Castro, Renato Valencia-Bedregal, Crispin H.W. Barnes, Luis de los Santos Valladares

Producción científica: Artículo CientíficoArtículo originalrevisión exhaustiva

Resumen

The comparison between electrical transport in CnH2n+2S2 alkane and CnHn+2S2 alkene (n = 4, 6, 8, 10) is studied by using a generalized Breit-Wigner approach and considering coherent transport mechanisms and eventual changes in the state of charge (i.e., cotunneling processes) for both molecules. In general, the conductance of alkanes tends to be smaller than that of similar-sized alkenes. However, cotunneling processes have an important participation in the overall transport in the case of alkanes but not for the alkene family. The progressive changes in both the eigenenergies of the relevant frontier molecular orbitals of the charged species and their spatial localization play decisive roles in the observed differences. While the molecular orbitals of the charged species of the conjugated molecules are hardly affected by the applied voltage, their saturated counterparts are quite sensitive to the external field. With this, successive avoided-crossing events between the molecular orbitals of the single-charged alkane molecules can lead to the appearance of nonballistic conduction channels that make no negligible contributions to the molecular transport.

Idioma originalInglés estadounidense
Páginas (desde-hasta)10828-10837
-10
PublicaciónJournal of Physical Chemistry A
Volumen127
N.º51
DOI
EstadoIndizado - 28 dic. 2023

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© 2023 The Authors. Published by American Chemical Society.

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