Quantum Simulations of Charge Separation at a Model Donor-Acceptor Interface: Role of Delocalization and Local Packing
Joint Authors
Kelley, Allen
Patel, Kush
Bittner, Eric R.
Source
Advances in Condensed Matter Physics
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-04-10
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
Organic Polymer-based photovoltaic systems offer a viable alternative to more standard solid-state devices for light-harvesting applications.
In this study, we investigate the electronic dynamics of a model organic photovoltaic (OPV) heterojunction consisting of polyphenylene vinylene (PPV) oligomers and a [6,6]-phenyl C61-butyric acid methyl ester (PCBM) blend.
Our approach treats the classical molecular dynamics of the atoms within an Ehrenfest mean-field treatment of the π-π⁎ singly excited states spanning a subset of donor and acceptor molecules near the phase boundary of the blend.
Our results indicate that interfacial electronic states are modulated by C=C bond stretching motions and that such motions induce avoided crossings between nearby excited states thereby facilitating transitions from localized excitonic configurations to delocalized charge-separated configurations on an ultrafast time-scale.
The lowest few excited states of the model interface rapidly mix allowing low frequency C-C out-of-plane torsions to modulate the potential energy surface such that the system can sample both intermolecular charge-transfer and charge-separated electronic configurations on sub-100 fs time scales.
Our simulations support an emerging picture of carrier generation in OPV systems in which interfacial electronic states can rapidly decay into charge-separated and current producing states via coupling to vibronic degrees of freedom.
American Psychological Association (APA)
Kelley, Allen& Patel, Kush& Bittner, Eric R.. 2018. Quantum Simulations of Charge Separation at a Model Donor-Acceptor Interface: Role of Delocalization and Local Packing. Advances in Condensed Matter Physics،Vol. 2018, no. 2018, pp.1-10.
https://search.emarefa.net/detail/BIM-1117297
Modern Language Association (MLA)
Kelley, Allen…[et al.]. Quantum Simulations of Charge Separation at a Model Donor-Acceptor Interface: Role of Delocalization and Local Packing. Advances in Condensed Matter Physics No. 2018 (2018), pp.1-10.
https://search.emarefa.net/detail/BIM-1117297
American Medical Association (AMA)
Kelley, Allen& Patel, Kush& Bittner, Eric R.. Quantum Simulations of Charge Separation at a Model Donor-Acceptor Interface: Role of Delocalization and Local Packing. Advances in Condensed Matter Physics. 2018. Vol. 2018, no. 2018, pp.1-10.
https://search.emarefa.net/detail/BIM-1117297
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1117297