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Spontaneous charge carrier localization in extended one-dimensional systems
- Source :
- Physical review letters, vol 116, iss 18, Vlček, V; Eisenberg, HR; Steinle-Neumann, G; Neuhauser, D; Rabani, E; & Baer, R. (2016). Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems. Physical Review Letters, 116(18). doi: 10.1103/PhysRevLett.116.186401. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/7wk785ds
- Publication Year :
- 2015
- Publisher :
- arXiv, 2015.
-
Abstract
- Charge carrier localization in extended atomic systems has been described previously as being driven by disorder, point defects or distortions of the ionic lattice. Here we show for the first time by means of first-principles computations that charge carriers can spontaneously localize due to a purely electronic effect in otherwise perfectly ordered structures. Optimally-tuned range-separated density functional theory and many-body perturbation calculations within the GW approximation reveal that in trans-polyacetylene and polythiophene the hole density localizes on a length scale of several nanometers. This is due to exchange-induced translational symmetry breaking of the charge density. Ionization potentials, optical absorption peaks, excitonic binding energies and the optimally-tuned range parameter itself all become independent of polymer length as it exceeds the critical localization scale. Moreover, lattice disorder and the formation of a polaron result from the charge localization in contrast to the traditional view that lattice distortions precede charge localization. Our results can explain experimental findings that polarons in conjugated polymers form instantaneously after exposure to ultrafast light pulses.<br />Comment: 5 pages, 4 figures
- Subjects :
- Length scale
GW approximation
General Physics
physics.chem-ph
General Physics and Astronomy
FOS: Physical sciences
010402 general chemistry
Polaron
01 natural sciences
Mathematical Sciences
Engineering
Physics - Chemical Physics
Lattice (order)
cond-mat.mes-hall
0103 physical sciences
Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
010306 general physics
Translational symmetry
Physics
Chemical Physics (physics.chem-ph)
Condensed Matter - Mesoscale and Nanoscale Physics
Condensed matter physics
Charge density
0104 chemical sciences
Physical Sciences
Charge carrier
Density functional theory
Subjects
Details
- Database :
- OpenAIRE
- Journal :
- Physical review letters, vol 116, iss 18, Vlček, V; Eisenberg, HR; Steinle-Neumann, G; Neuhauser, D; Rabani, E; & Baer, R. (2016). Spontaneous Charge Carrier Localization in Extended One-Dimensional Systems. Physical Review Letters, 116(18). doi: 10.1103/PhysRevLett.116.186401. UC Berkeley: Retrieved from: http://www.escholarship.org/uc/item/7wk785ds
- Accession number :
- edsair.doi.dedup.....bc47d1f55fa21850025c9fe72cb80ab0
- Full Text :
- https://doi.org/10.48550/arxiv.1509.05222