A Tight-Binding Molecular-Dynamics Approach to Structural and Electronic Properties of a-SiC

2003 ◽  
pp. 249-255
Author(s):  
V. I. Ivashchenko ◽  
P. E. A. Turchi ◽  
V. I. Shevchenko
Keyword(s):  
Molecular Dynamics ◽  
Electronic Properties ◽  
Tight Binding ◽  
Structural And Electronic Properties

Simulated Thermal Effects on Structural and Electronic Properties of GaN

1995 ◽  
Vol 395 ◽  
Author(s):  
S. Serra ◽  
L. Miglio ◽  
Vincenzo Fiorentini
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Band Structure ◽  
Electronic Properties ◽  
Thermal Effects ◽  
Tight Binding ◽  
Local Ordering ◽  
Structural And Electronic Properties ◽  
Experimental Indication ◽  
Experimental Melting

ABSTRACTWe present preliminary results of tight binding molecular dynamics (TBMD) simulations concerning the thermal effects on the structural and electronic properties of GaN. We derived a semiempirical tight binding (TB) potential which is able to reproduce the band structure and the phase diagram of GaN for zincblende, wurtzite and rock-salt phases. We have found that even at few hundreds K above the experimental melting temperature the local ordering is fairly well conserved, with the fraction of wrong bonds quite low. Defects states appear in the gap at approximately 2.3 eV in agreement to the experimental indication for annealed films.

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

2017 ◽  
Vol 22 (1) ◽  
pp. 41-50
Author(s):  
Ram Prasad Sedhain ◽  
Gopi Chandra Kaphle
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Calculated Data ◽  
Modern Technology ◽  
Fundamental Aspect ◽  
Bulk State ◽  
Error Bar ◽  
Structural And Electronic Properties

Transition metal di-chalcogenides (MX2) M=(Mo, W) and X=(S, Se) in bulk state are of great interest due to their diverse applications in the field of modern technology as well as to understand the fundamental aspect of Physics. We performed structural and electronic properties of selected systems using density functional theory implemented in Tight Binding Linear Muffin- tin Orbital (TBLMTO) approach with subsequent refinement. The structural optimization is performed through energy minimization process and lattice parameters of optimized structures for MoS2, MoSe2, WS2 and WSe2 are found to be 3.20Å, 3.34Å, 3.27Å and 3.34Å respectively, which are within the error bar less than 5% with experimental values. The band gaps for all TMDCs are found to be of indirect types with semiconducting behaviours. The values of band gap of MoS2, MoSe2, WS2 and WSe2 in bulk state are found to be 1.16eV, 108eV, 1.50eV and 1.29eV respectively which are comparable with experimental and previously calculated data. Due to the symmetric nature of up spin and down spin channels of Density of States (DOS) all the systems selected are found to be non magnetic. However it fully supports the results obtained from band structure calculations. The potential and charge distributions plots support the results. The charge density plots reveals the covalent nature of bond in (100) plane. However (110) plane shows mixed types of bonding.Journal of Institute of Science and TechnologyVolume 22, Issue 1, July 2017, page: 41-50

scholarly journals Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
E. Klontzas ◽  
E. Tylianakis ◽  
V. Varshney ◽  
A. K. Roy ◽  
G. E. Froudakis
Keyword(s):  
Chemical Composition ◽  
Band Gap ◽  
Electronic Properties ◽  
Flexible Electronics ◽  
Density Functional ◽  
Organic Molecule ◽  
Tight Binding ◽  
Structural And Electronic Properties ◽  
Graphene Flakes ◽  
Band Gap Tuning

Abstract The structural and electronic properties of molecularly pillared graphene sheets were explored by performing Density Functional based Tight Binding calculations. Several different architectures were generated by varying the density of the pillars, the chemical composition of the organic molecule acting as a pillar and the pillar distribution. Our results show that by changing the pillars density and distribution we can tune the band gap transforming graphene from metallic to semiconducting in a continuous way. In addition, the chemical composition of the pillars affects the band gap in a lesser extent by introducing additional states in the valence or the conduction band and can act as a fine band gap tuning. These unique electronic properties controlled by design, makes Mollecular Pillared Graphene an excellent material for flexible electronics.

Investigation of structural and electronic properties of β- HgS: Molecular dynamics simulations

2018 ◽  
Vol 56 (3) ◽  
pp. 783-792 ◽  
Author(s):  
Cihan Kürkçü ◽  
Selgin AL ◽  
Ziya Merdan ◽  
Çağatay Yamçiçier ◽  
Hülya Öztürk
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Electronic Properties ◽  
Structural And Electronic Properties ◽  
Dynamics Simulations

Structural and Electronic Properties of a-Gaas: A Tight-Binding–Molecular-Dynamics–Art Simulation

1997 ◽  
Vol 491 ◽  
Author(s):  
Laurent J. Lewis ◽  
Normand Mousseau
Keyword(s):  
Molecular Dynamics ◽  
Mechanical Model ◽  
Tight Binding ◽  
Structural Models ◽  
Type Model ◽  
Low Density ◽  
Needed Information ◽  
Structural And Electronic Properties ◽  
Dynamical Properties ◽  
Tetrahedral Semiconductors

ABSTRACTBy combining tight-binding (TB) molecular dynamics (MD) with the recently-proposed activation-relaxation technique (ART), we have constructed structural models of a-GaAs and a-Si of an unprecedented level of quality: the models are almost perfectly four-fold coordinated and, in the case of a-GaAs, exhibit a remarkably low density of homopolar bonds. In particular, the models are superior to structures obtained using melt-and-quench TB-MD or quantum MD. We find that a-Si is best described by a Polk-type model, while a-GaAs resembles closely the mechanical model proposed by Connell and Temkin, which is free of wrong bonds. In this paper, the structural, electronic, and dynamical properties of a-GaAs based on this approach will be reviewed, and compared to experiment and other structural models. Our study provides much-needed information on the intermediate-range topology of amorphous tetrahedral semiconductors; in particular, we will see that the differences between the Polk and Connell-Temkin models, while real, are difficult to extract from experiment, thus emphasising the need for realistic computer models.

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