The Energy Band Structure of Polyacene with Soliton Excitation

1997 ◽  
Vol 11 (11) ◽  
pp. 477-483 ◽  
Author(s):  
Z. J. Li ◽  
H. B. Xu ◽  
K. L. Yao
Keyword(s):  
Band Structure ◽  
Charge Density ◽  
Energy Band ◽  
Energy Gap ◽  
Electronic States ◽  
Energy Band Structure ◽  
Energy Spectra ◽  
Energy Band Gap ◽  
The One ◽  
Soliton Excitation

Starting from the extensional Su–Schrieffer–Heeger model taking into account the effects of interchain coupling, we have studied the energy spectra and electronic states of soliton excitation in polyacene. The dimerized displacement u0 is found to be similar to the case of trans-polyacetylene, and equals to 0.04 Å. The energy-band gap is 0.38 eV, in agreement with the results derived by other authors. Two new bound electronic states have been found in the conduction band and in the valence band, which is different from the one of trans-polyacetylene. There exists two degenerate soliton states in the center of energy gap. Furthermore, the distribution of charge density and spin density have been discussed in detail.

The electronic band structure of polydiacetylenes with second- and third-neighbor hopping interaction

2001 ◽  
Vol 79 (4) ◽  
pp. 749-756
Author(s):  
H F Hu ◽  
Y B Li ◽  
K L Yao
Keyword(s):  
Band Structure ◽  
Energy Band ◽  
Energy Gap ◽  
Electronic Band Structure ◽  
Energy Band Structure ◽  
Interaction Parameters ◽  
Energy Bands ◽  
Electronic Band

We have studied the energy band structure of polydiacetylenes (PDAs) using the extensional Hückel Hamiltonian that includes the nonnearest-neighbor hopping interactions. The results show that with increase in the nonnearest-neighbor hopping interaction parameters ρ1 and ρ2, (i) the energy band symmetry is broken and the energy gap 2Δ has changed, (ii) the locations and the widths of energy bands have changed and their shifts depend mainly on ρ1 (next-neighbor hopping interactions), and (iii) the energy gap 2Δ depends mainly on ρ2 (third-neighbor hopping interactions), the effects of the nonnearest-neighbor hopping interaction on the band structure are discussed. PACS No.: 31.15Ct

EFFECTS OF NEXT-NEAREST-NEIGHBOR HOPPING INTERACTION ON THE STRUCTURE OF ELECTRONIC ENERGY BANDS OF POLYDIACETYLENES

1996 ◽  
Vol 10 (19) ◽  
pp. 931-937 ◽  
Author(s):  
H.F. HU ◽  
K.L. YAO
Keyword(s):  
Band Structure ◽  
Electronic State ◽  
Energy Band ◽  
Nearest Neighbor ◽  
Energy Gap ◽  
Electronic Energy ◽  
Energy Band Structure ◽  
Energy Bands ◽  
Extensional Model ◽  
Electronic Energy Bands

Starting from the extensional model Hückel Hamiltonian containing the next-neighbor hopping interactions, the energy band structure and their variation have been studied for polydiacetylenes (PDA’s). With the increase of the next-neighbor hopping interaction parameter ρ the results show that: (1) the electronic state symmetry is broken, (2) the locations and the widths of energy bands have been changed, and (3) the energy gap becomes narrower and the total bandwidth broader. Finally, the effect of the nextneighbor hopping interactions on the band-structure is discussed.

Energy Band Structure for Metallic Polyacetylene

1992 ◽  
Vol 247 ◽  
Author(s):  
Chizuko Tanaka ◽  
Jiro Tanaka
Keyword(s):  
Electrical Properties ◽  
Band Structure ◽  
Ab Initio ◽  
Energy Band ◽  
Energy Band Structure ◽  
Molecular Structures ◽  
Model Compounds ◽  
Band Calculation ◽  
One Dimensional ◽  
The One

ABSTRACTThe optimized molecular structures of doped polyacetylene model compounds are studied by the ab initio SCF MO method. The calculated structures are assigned to polaron, charged soliton and poison unit. The one dimensional energy band structures of the charged soliton-antisoliton and the polson-antipolson lattices are investigated. The latter one gives a quasi-metallic energy band. The results of the energy band calculation are consistent with the electrical properties and ultraviolet photoemission spectra of the doped polyacetylene.

scholarly journals Study of Electronic Properties of GaAs Semiconductor Using Density Functional Theory

2021 ◽  
Vol 4 (2) ◽  
pp. 94
Author(s):  
Fikri Abdi Putra ◽  
Endhah Purwandari ◽  
Bintoro S. Nugroho
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Energy Band ◽  
Density Functional ◽  
Energy Band Structure ◽  
Energy Band Gap ◽  
Functional Theory ◽  
Direct Band

The properties of GaAs material in zinc blende type was calculated using Hiroshima Linear Plane Wave program based on the Density Functional Theory. This calculation aims to determine electronic properties of GaAs material are based on Density of States and energy band structure. This simulation’s results are DOS shows that hybridization of s orbital of Ga with s orbital of As provides covalent properties. The simulation of energy band structure from GaAs material indicates that semiconductor properties of GaAs is direct band gap. The energy band gap results obtained for GaAs is 0.80 eV. The computational result of the energy band gap calculation form HiLAPW has better accuracy and prediction with good agreement within reasonable acceptable errors when compared to some other DFT programs and the results of the experimental obtained.

The influence of replacing Se by Te on electronic structure and optical properties of Tl4PbX3(X = Se or Te): experimental and theoretical investigations

RSC Advances ◽  
2015 ◽  
Vol 5 (124) ◽  
pp. 102173-102181 ◽  
Author(s):  
A. H. Reshak ◽  
Z. A. Alahmed ◽  
I. E. Barchij ◽  
M. Yu. Sabov ◽  
K. J. Plucinski ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Charge Density ◽  
Single Crystals ◽  
Energy Band ◽  
Energy Band Structure ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Theoretical Investigations

The energy band structure, electronic charge density and optical features of Tl4PbSe3and Tl4PbTe3single crystals were studied within a framework of the recently modified Becke–Johnson potential (mBJ).

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