Polyparaphenylene is the prototypical conjugated polymer containing phenyl rings and its properties are good references for a family of derived polymers. We investigate the structure, stability, and dynamics of polarons and bipolarons in polyparaphenylene chains under an applied electric field. To do this, we use a bidimensional SSH Hamiltonian model with the Hubbard extension, i.e., with local and nearest-neighbor Coulomb interaction, which has been designed to work with general hexagonal lattices, from which polyparaphenylene can be seen as a prominent case. Using the time-dependent Hartree-Fock approximation, we calculate the structural characteristics, the maximum field strength, supported before polarons and bipolarons gets unstable, and the maximum velocity achieved by these charge carriers. We obtained the polaron and bipolaron terminal velocity to be 0.51 Å/fs and 1.15 Å/fs, respectively. The maximum field strength determined by our calculations is 0.54 mV/Å and 0.80 mV/Å, respectively. Our results are in good agreement with other theoretical methods and experiments.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1007/s00894-017-3215-1 | DOI Listing |
Phys Chem Chem Phys
January 2025
Department of Chemical Engineering, Birla Institute of Technology and Science, Pilani, Rajasthan 333031, India.
Naphthalenediimide (NDI)-based donor-acceptor co-polymers with tunable electronic, optical, mechanical, and transport properties have shown immense potential as n-type conducting polymers in organic (opto)electronics. During the operation, the polymers undergo reduction at different charged states, which alters their (opto)electronic properties mainly due to the formation of the quasiparticles, polaron/bipolaron. The theoretical study based on quantum mechanical calculations can provide us with a detailed understanding of their (opto)electronic properties, which is missing to a great extent.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Institute for Theoretical Physics, Heidelberg University, Philosophenweg 16, 69120 Heidelberg, Germany.
Nano Lett
July 2024
Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States.
Coupling Weyl quasiparticles and charge density waves (CDWs) can lead to fascinating band renormalization and many-body effects beyond band folding and Peierls gaps. For the quasi-one-dimensional chiral compound (TaSe)I with an incommensurate CDW transition at = 263 K, photoemission mappings thus far are intriguing due to suppressed emission near the Fermi level. Models for this unconventional behavior include axion insulator phases, correlation pseudogaps, polaron subbands, bipolaron bound states, etc.
View Article and Find Full Text PDFPhys Chem Chem Phys
July 2024
Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179, Poznań, Poland.
The charge carriers in conducting pyrrole--poly(pyrrole-3-carboxylic) were examined using high-pressure Raman spectroscopy. The molecular structure of the new copolymer was investigated using high-resolution C ssNMR, H-C 2D NMR correlation spectroscopy, and density functional theory (DFT) calculations. Bands in Raman spectra that showed the presence of polarons and bipolarons were studied.
View Article and Find Full Text PDFPolymers (Basel)
May 2024
Faculty of Mechanical Engineering, Helmut-Schmidt-University, Holstenhofweg 85, 22043 Hamburg, Germany.
In this work, we use density functional theory to investigate the electronic structure of poly(3,4-ethylenedioxythiophene) (PEDOT) oligomers with co-located AlCl anions, a promising combination for energy storage. The 1980s bipolaron model remains the dominant interpretation of the electronic structure of PEDOT despite recent theoretical progress that has provided new definitions of bipolarons and polarons. By considering the influence of oligomer length, oxidation or anion concentration and spin state, we find no evidence for many of the assertions of the 1980s bipolaron model and so further contribute to a new understanding.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!