scholarly journals Sample dependence of the structural, vibrational, and electronic properties ofa−Si:H: A density-functional-based tight-binding study

2004 ◽  
Vol 70 (11) ◽  
Author(s):  
Ranber Singh ◽  
S. Prakash ◽  
Nitya Nath Shukla ◽  
R. Prasad
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Binding Study

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 Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

scholarly journals Thermal bridging of graphene nanosheets via covalent molecular junctions: A non-equilibrium Green’s functions–density functional tight-binding study

Nano Research ◽  
2019 ◽  
Vol 12 (4) ◽  
pp. 791-799 ◽  
Author(s):  
Diego Martinez Gutierrez ◽  
Alessandro Di Pierro ◽  
Alessandro Pecchia ◽  
Leonardo Medrano Sandonas ◽  
Rafael Gutierrez ◽  
...  
Keyword(s):  
Density Functional ◽  
Green's Functions ◽  
Green’S Functions ◽  
Graphene Nanosheets ◽  
Tight Binding ◽  
Molecular Junctions ◽  
Binding Study ◽  
Thermal Bridging ◽  
Non Equilibrium

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.

scholarly journals Density-functional based tight-binding study of small gold clusters

2006 ◽  
Vol 8 ◽  
pp. 9-9 ◽  
Author(s):  
P Koskinen ◽  
H Häkkinen ◽  
G Seifert ◽  
S Sanna ◽  
Th Frauenheim ◽  
...  
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Gold Clusters ◽  
Binding Study

Origin of Dirac Cones in SiC Silagraphene: A Combined Density Functional and Tight-Binding Study

2015 ◽  
Vol 6 (8) ◽  
pp. 1333-1339 ◽  
Author(s):  
Xuming Qin ◽  
Yi Liu ◽  
Xiaowu Li ◽  
Jingcheng Xu ◽  
Baoqian Chi ◽  
...  
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Binding Study
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