Nonadiabatic dynamics of injected holes in conjugated polymers

2017 ◽  
Vol 19 (15) ◽  
pp. 10000-10008 ◽  
Author(s):  
Luiz Antonio Ribeiro Junior ◽  
Wiliam Ferreira da Cunha
Keyword(s):  
Conjugated Polymers ◽  
Tight Binding ◽  
Nonadiabatic Dynamics ◽  
One Dimensional ◽  
Polaron Formation

The dynamics of injected holes in short transient times that precede polaron formation is numerically studied in the framework of a tight-binding electron–phonon interacting approach aimed at describing organic one-dimensional lattices.

Electronic structure studies of conducting polymers by electron energy-loss spectroscopy

1996 ◽  
Vol 54 ◽  
pp. 160-161
Author(s):  
J. Fink
Keyword(s):  
Electronic Structure ◽  
Conducting Polymers ◽  
Conjugated Polymers ◽  
Electron Acceptors ◽  
Electron Donors ◽  
Light Emitting ◽  
One Dimensional ◽  
New Class ◽  
Electrical Conductivities ◽  
Electron Energy Loss

Conducting polymers comprises a new class of materials achieving electrical conductivities which rival those of the best metals. The parent compounds (conjugated polymers) are quasi-one-dimensional semiconductors. These polymers can be doped by electron acceptors or electron donors. The prototype of these materials is polyacetylene (PA). There are various other conjugated polymers such as polyparaphenylene, polyphenylenevinylene, polypoyrrole or polythiophene. The doped systems, i.e. the conducting polymers, have intersting potential technological applications such as replacement of conventional metals in electronic shielding and antistatic equipment, rechargable batteries, and flexible light emitting diodes.Although these systems have been investigated almost 20 years, the electronic structure of the doped metallic systems is not clear and even the reason for the gap in undoped semiconducting systems is under discussion.

scholarly journals Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model

AIP Advances ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 015127
Author(s):  
Qiuyuan Chen ◽  
Jiawei Chang ◽  
Lin Ma ◽  
Chenghan Li ◽  
Liangfei Duan ◽  
...  
Keyword(s):  
Tight Binding ◽  
Optoelectronic Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

Symmetry Violations in Partially Oxidized One-Dimensional (1D)Transition Metal Polymers. Metal-Ligand-Metal(M-L-M) Bridged Systems

1984 ◽  
Vol 39 (9) ◽  
pp. 807-829
Author(s):  
Michael C. Böhm
Keyword(s):  
Transition Metal ◽  
Density Wave ◽  
Tight Binding ◽  
Mean Field ◽  
Valence Bond ◽  
Hole State ◽  
One Dimensional ◽  
Metal Derivatives ◽  
A Charge ◽  
Metal Ligand

The band structure of the metal-ligand-metal (M-L-M) bridged quasi one-dimensional (1D) cyclopentadienylmanganese polymer, MnCp 1, has been studied in the unoxidized state and in a partly oxidized modification with one electron removed from each second MnCp fragment. The tight-binding approach is based on a semiempirical self-consistent-field (SCF) Hartree-Fock (HF) crystal orbital (CO) model of the INDO-type (intermediate neglect of differential overlap) combined with a statistical averaging procedure which has its origin in the grand canonical ensemble. The latter approximation allows for an efficient investigation of violations of the translation symmetries in the oxidized 1D material. The oxidation process in 1 is both ligand- and metal-centered (Mn 3d-2 states). The mean-field minimum corresponds to a charge density wave (CDW) solution with inequivalent Mn sites within the employed repeat-units. The symmetry adapted solution with electronically identical 3d centers is a maximum in the variational space. The coupling of this electronic instability to geometrical deformations is also analyzed. The ligand amplitudes encountered in the hole-state wave function prevent extremely large charge separations between the 3d centers which are found in ID systems without bridging moieties (e.g. Ni(CN)2-5 chain). The symmetry reduction in oxidized 1 is compared with violations of spatial symmetries in finite transition metal derivatives and simple solids. The stabilization of the valence bond-type (VB) solution is physically rationalized (i.e. left-right correlations between the 3d centers). The computational results derived for 1 are generalized to oxidized transition metal chains with band occupancies that are simple fractions of the number of stacking units and to 1D systems that deviate from this relation. The entropy-influence for temperatures T ≠ 0 is shortly discussed (stabilization of domain or cluster structures).

Particle-in-a-box model of one-dimensional excitons in conjugated polymers

2000 ◽  
Vol 61 (15) ◽  
pp. 10504-10510 ◽  
Author(s):  
Thomas G. Pedersen ◽  
Per M. Johansen ◽  
Henrik C. Pedersen
Keyword(s):  
Conjugated Polymers ◽  
Box Model ◽  
One Dimensional

scholarly journals Selective spin transport through a quantum heterostructure: Transfer matrix method

2016 ◽  
Vol 30 (25) ◽  
pp. 1650184 ◽  
Author(s):  
Moumita Dey ◽  
Santanu K. Maiti
Keyword(s):  
Transfer Matrix ◽  
Transfer Matrix Method ◽  
Matrix Method ◽  
Spin Transport ◽  
Tight Binding ◽  
Transmission Probability ◽  
Applied Bias Voltage ◽  
One Dimensional ◽  
Wide Range ◽  
Nanoscale Level

In the present work, we propose that a one-dimensional quantum heterostructure composed of magnetic and non-magnetic (NM) atomic sites can be utilized as a spin filter for a wide range of applied bias voltage. A simple tight-binding framework is given to describe the conducting junction where the heterostructure is coupled to two semi-infinite one-dimensional NM electrodes. Based on transfer matrix method, all the calculations are performed numerically which describe two-terminal spin-dependent transmission probability along with junction current through the wire. Our detailed analysis may provide fundamental aspects of selective spin transport phenomena in one-dimensional heterostructures at nanoscale level.

β-1,3-Glucan polysaccharides as novel one-dimensional hosts for DNA/RNA, conjugated polymers and nanoparticles

2005 ◽  
pp. 4383 ◽  
Author(s):  
Kazuo Sakurai ◽  
Kazuya Uezu ◽  
Munenori Numata ◽  
Teruaki Hasegawa ◽  
Chun Li ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
One Dimensional
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