We extend our recent quantum dynamical study of the exciton dissociation and charge transfer at an oligothiophene-fullerene heterojunction interface (Tamura et al., 2012)  by investigating the process using the non-perturbative hierarchical equations of motion (HEOM) approach. Based upon an effective mode reconstruction of the spectral density the effect of temperature on the charge transfer is studied using reduced density matrices. It was found that the temperature had little effect on the charge transfer and a coherent dynamics persists over the first few tens of femtoseconds, indicating that the primary charge transfer step proceeds by an activationless pathway.
Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction / K.H. Hughes, B. Cahier, R. Martinazzo, H. Tamura, I. Burghardt. - In: CHEMICAL PHYSICS. - ISSN 0301-0104. - 442(2014 Oct), pp. 111-118.
|Titolo:||Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction|
|Parole Chiave:||exciton dynamics; HEOM; non-Markovian; organic photovoltaics; spectral density; physics and astronomy (all); physical and theoretical chemistry|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
|Data di pubblicazione:||ott-2014|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1016/j.chemphys.2014.06.015|
|Appare nelle tipologie:||01 - Articolo su periodico|