Atomic Arrangement and Its Effects on Electronic Structures of Graphene from Tight-Binding Description

2016 ◽  
pp. 39-61
Author(s):  
Sirichok Jungthawan ◽  
Sukit Limpijumnong
Keyword(s):  
Electronic Structures ◽  
Tight Binding ◽  
Atomic Arrangement

Periodicity of band gaps of chiral α-graphyne nanotubes

2017 ◽  
Vol 19 (11) ◽  
pp. 7919-7922 ◽  
Author(s):  
Baotao Kang ◽  
Daeheum Cho ◽  
Jin Yong Lee
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Tight Binding ◽  
Oscillatory Behavior ◽  
Band Gaps

Electronic structures of zigzag (n,0), armchair (n,n), and chiral (n,m) α-graphyne nanotubes (αGNTs) with n = 2–7 were investigated using density functional tight binding calculations. Oscillatory behavior of the band gaps with a period of every (n − m) = 3 was found for each tube.

Tight-Binding Study of the {211} Σ=3 Grain Boundary in Cubic Silicon-Carbide

1994 ◽  
Vol 339 ◽  
Author(s):  
M. Kohyama ◽  
R. Yamamoto
Keyword(s):  
Grain Boundaries ◽  
Electronic Structures ◽  
Tight Binding ◽  
The Self ◽  
Localized States ◽  
General Definition ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Definition Of ◽  
Cubic Silicon Carbide

ABSTRACTIn grain boundaries in compound semiconductors such as SiC, the interface stoichiometry and the wrong bonds between like atoms are of much importance. Firstly, a general definition of the interface stoichiometry in such grain boundaries has been discussed. Secondly, the atomic and electronic structures of the {211} Σ=3 boundary in SiC have been examined by using the self-consistent tight-binding method, based on the atomic models with bonding networks similar to those in the models of the same boundary in Si or Ge. The wrong bonds have significant effects through the large electrostatic repulsion and the generation of localized states as well as those in the {122} Σ=9 boundary in SiC. And the different bond lengths of the wrong bonds very much affect the local bond distortions at the interfaces, which determines the relative stability among the present models.

Electronic Structures of Oligomers of Pyrrole

2010 ◽  
Vol 663-665 ◽  
pp. 658-661 ◽  
Author(s):  
Bao Gai Zhai ◽  
Qing Lan Ma ◽  
Yuan Ming Huang
Keyword(s):  
Electronic Structures ◽  
Energy Gap ◽  
Tight Binding ◽  
One Dimensional ◽  
Extended Hückel ◽  
The Relationship ◽  
Green Photoluminescence

The electronic structures of oligomers of pyrrole have been calculated using the extended Hückel tight-binding program. The energy diagrams are shown for oligomers as the number of the repeating unit in the oligomers increases from 1 to 16. The relationship between the energy gap of the oligomers and the number of the repeating unit in the oligomers is established. Blue-green photoluminescence and electroluminescence from one-dimensional polypyrrole are predicted.

The Atomic and Electronic Structures of Grain Boundaries in Silicon-Carbide and Silicon

1990 ◽  
Vol 193 ◽  
Author(s):  
M. Kohyama ◽  
S. Kose ◽  
M. Kinoshita ◽  
R. Yamamoto
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Boundary Energy ◽  
Tight Binding ◽  
Atomic Model ◽  
Electrostatic Energy ◽  
Hrem Image ◽  
Self Consistent ◽  
First Time ◽  
Atomic And Electronic Structure

ABSTRACTThe atomic and electronic structure of the {122} Σ=9 grain boundary in cubic SiC has been calculated for the first time using the self-consistent tight-binding (SCTB) method. An atomic model consisting of zigzag arrangement of 5-membered and 7-membered rings similar to that in the same boundary in Si or Ge has been constructed from a HREM image, although Si-Si and C-C wrong bonds are repeated alternately at the interface in this model. We have also performed calculations of the same boundary in Si using the SCTB method for comparison, and have obtained the results similar to those previously obtained by other theoretical schemes. The calculated boundary energy in SiC has shown that the present atomic model can exist stably as compared with the two surfaces, and the calculated boundary electronic structure in SiC has no deep states in the gap as well as that in Si. However, it has been found that the the increase in the electrostatic energy caused by the wrong bonds is a large part of the present boundary energy in SiC differently from that in Si, and it has been shown that the wrong bonds introduce the wrong-bond localised states at the band edges and within the valence band.

Electronic Structures of β-SiC(001) Surfaces and Al/β-SiC(001) Interface

1994 ◽  
Vol 339 ◽  
Author(s):  
Xiao Hu ◽  
Hong Yan ◽  
Fumio S. Ohuchi
Keyword(s):  
Density Of States ◽  
Electronic Structures ◽  
Surface Density ◽  
Tight Binding ◽  
Bonded Interface ◽  
Surface Reconstructions ◽  
Tight Binding Method ◽  
Theoretical Results ◽  
Good Agreement ◽  
The Ideal

ABSTRACTSurface electronic structures of β-SiC reconstructed (001) surfaces and the Al/β-SiC(001) interface have been investigated by employing a tight-binding method. Distinct surface electronic characteristics corresponding to different surface reconstructions are discussed based on the interpretation of surface density of states. The calculations of the Al/β-SiC (001) interface indicate that aluminum deposition on β-SiC(001) surface may induce the substrate to return to the ideal unreconstructed surface and that Al-C interaction is stronger than Al-Si interaction. Al deposition on C-rich surfaces may form a better bonded interface than that on the Si-rich surfaces. Our findings are in good agreement with available experimental and theoretical results.

Tight-binding theory of the electronic structures for rhombohedral semimetals

1993 ◽  
Vol 48 (23) ◽  
pp. 17271-17279 ◽  
Author(s):  
J. H. Xu ◽  
E. G. Wang ◽  
C. S. Ting ◽  
W. P. Su
Keyword(s):  
Electronic Structures ◽  
Tight Binding ◽  
Binding Theory
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