Crossover from Hopping to Band-Like Charge Transport in an Organic Semiconductor Model: Atomistic Nonadiabatic Molecular Dynamics Simulation

[Image: see text] The mechanism of charge transport (CT) in a 1D atomistic model of an organic semiconductor is investigated using surface hopping nonadiabatic molecular dynamics. The simulations benefit from a newly implemented state tracking algorithm that accounts for trivial surface crossings an...

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Detalles Bibliográficos
Autores principales: Giannini, Samuele, Carof, Antoine, Blumberger, Jochen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6077769/
https://www.ncbi.nlm.nih.gov/pubmed/29787275
http://dx.doi.org/10.1021/acs.jpclett.8b01112

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6077769/
https://www.ncbi.nlm.nih.gov/pubmed/29787275
http://dx.doi.org/10.1021/acs.jpclett.8b01112

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