scholarly journals Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Konstantin P. Katin ◽  
Mikhail M. Maslov
Keyword(s):  
Electronic Transport ◽  
Functional Group ◽  
Tight Binding ◽  
Covalent Bonding ◽  
Single Type ◽  
Narrow Gap ◽  
Binding Model ◽  
Doping Density ◽  
One Dimensional ◽  
Structure Calculations

We report electronic structure calculations in chemically functionalized linear cubane-based chains. The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM) considering Landauer-Büttiker formalism. The covalent bonding of even a single-type functional group is shown to considerably alter the conductance of the chain. For similar radical doping density, electronic characteristics are found to range from insulator to narrow-gap semiconductor depending on the nature of the covalent bonding. Therefore it has become possible to tune electronic properties of the cubane-based one-dimensional oligomers by the functionalization for nanoelectronic applications.

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

scholarly journals A minimal tight-binding model for the quasi-one-dimensional superconductor K2Cr3As3

2019 ◽  
Vol 21 (6) ◽  
pp. 063027 ◽  
Author(s):  
Giuseppe Cuono ◽  
Carmine Autieri ◽  
Filomena Forte ◽  
Maria Teresa Mercaldo ◽  
Alfonso Romano ◽  
...  
Keyword(s):  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

scholarly journals Localization properties of a one-dimensional tight-binding model with nonrandom long-range intersite interactions

2005 ◽  
Vol 71 (17) ◽  
Author(s):  
F. A. B. F. de Moura ◽  
A. V. Malyshev ◽  
M. L. Lyra ◽  
V. A. Malyshev ◽  
F. Domínguez-Adame
Keyword(s):  
Long Range ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

THE THUE-MORSE APERIODIC CRYSTAL, A LINK BETWEEN THE FIBONACCI QUASICRYSTAL AND THE PERIODIC CRYSTAL

1987 ◽  
Vol 01 (01) ◽  
pp. 121-132 ◽  
Author(s):  
ROLF RIKLUND ◽  
MATTIAS SEVERIN ◽  
YOUYAN LIU
Keyword(s):  
Tight Binding ◽  
Model System ◽  
Periodic Systems ◽  
Unified Theory ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional ◽  
Aperiodic Crystals ◽  
Hierarchical Splitting ◽  
Periodic Crystal

The electronic spectrum and eigenstates of a one-dimensional aperiodic Thue-Morse crystal isstudied with an on-site tight-binding model. The relation between the constructing elements andthe hierarchical splitting of the bands into subbands is analysed. The eigenstates are shown to be much more similar to those of a periodic crystal than those of a Fibonacci quasicrystal. We thus claim that the Thue-Morse aperiodic crystal is a link between the Fibonacci quasicrystal and theperiodic crystal, and that the study of non-Fibonaccian aperiodic crystals is a promising steptowards the desired unified theory of disordered, aperiodic and periodic systems. Since the experimentally studied MBE-grown aperiodic crystals typically has 5% fluctuation in layer thickness, we also investigate the density of states and eigenstates for a model system withfluctuating site-energies.

Optical Properties of a Quantum Well of A1−x Bx Alloy Semiconductor in the Coherent Potential Approximation

2000 ◽  
Vol 639 ◽  
Author(s):  
Yuzo Shinozuka ◽  
Hirotsugu Kida ◽  
Masanori Watarikawa
Keyword(s):  
Optical Properties ◽  
Quantum Well ◽  
Tight Binding ◽  
Impurity Band ◽  
Coherent Potential Approximation ◽  
Electron Hole ◽  
Potential Approximation ◽  
Binding Model ◽  
Rectangular Array ◽  
One Dimensional

ABSTRACTWe have theoretically studied optical properties of a quantum well (QW) in which the well region is constructed from a binary alloy semiconductor A1−xBx in the coherent potential approximation (CPA). A tight binding model is used for a single particle (electron, hole, Frenkel exciton) in the well composed by a rectangular array of NxxNyxNz sites. The effect of the diagonal randomness is reduced to the coherent potential σ(E), which is assumed to be the same for all sites, and is selfconsistently determined with the average Green's function. For a slab (∞, ∞, Nz) and wire (∞, Ny, Nz), the density of states (E) is composed of Nz (or NyxNz) subbands, each shows the two (one)-dimensional van-Hove singularity. When x (or 1−x) is small, a B (A) impurity-band always appears at the lower (higher) energy side of the lowest (highest) host-band. The change of (E) and the absorption spectrum by changing the well-width and the dimensionality is discussed in detail.

Electronic Structure of Carbon Fibers based on C60

1992 ◽  
Vol 247 ◽  
Author(s):  
Riichiro Saito ◽  
Mitsutaka Fujita ◽  
G. Dresselhaus ◽  
M. S. Dresselhaus
Keyword(s):  
Carbon Fibers ◽  
Tight Binding ◽  
Electronic Energy ◽  
Rotational Axis ◽  
Structure Model ◽  
Energy Bands ◽  
Binding Model ◽  
One Dimensional ◽  
Band Structure Model ◽  
Bucky Ball

ABSTRACTThe electronic structures of some possible carbon fibers nucleated from the hemisphere of a bucky ball are presented. A one-dimensional electronic energy band structure model of such carbon fibers, having not only a principal rotational axis but also fibers with screw axes, can be derived by folding the two-dimensional energy bands of graphite. By considering the variation of the fiber diameter and helicity within a simple tight binding model calculation, we show that 1/3 of the fibers are metallic and 2/3 are semiconducting. The effect of adding multiple tubule layers is considered.

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