The semi-empirical tight-binding model for carbon allotropes “between diamond and graphite”

2014 ◽  
Vol 115 (24) ◽  
pp. 243705 ◽  
Author(s):  
V. Lytovchenko ◽  
A. Kurchak ◽  
M. Strikha
Keyword(s):  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Carbon Allotropes ◽  
Semi Empirical

A Tight-Binding Model for Optical Properties of Porous Silicon

1997 ◽  
Vol 491 ◽  
Author(s):  
M. Cruz ◽  
M. R. Beltran ◽  
C. Wang ◽  
J. Tagüeña-Martinez
Keyword(s):  
Optical Properties ◽  
Porous Silicon ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Basis Set ◽  
Extended Defects ◽  
Tight Binding Model ◽  
Binding Model ◽  
Semi Empirical ◽  
Good Agreement

ABSTRACTSemi-empirical tight-binding techniques have been extensively used during the last six decades to study local and extended defects as well as aperiodic systems. In this work we propose a tight-binding model capable of describing optical properties of disordered porous materials in a novel way. Besides discussing the details of this approach, we apply it to study porous silicon (p-Si). For this purpose, we use an sp3s* basis set and supercells, where empty columns are digged in the [001] direction in crystalline silicon (c-Si). The disorder of the pores is considered through a random perturbative potential, which relaxes the wave vector selection rule, resulting in a significant enlargement of the optically active k-zone. The dielectric function and the light absorption spectra are calculated. The results are compared with experimental data showing a good agreement.

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

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

2021 ◽  
Vol 154 (16) ◽  
pp. 164115
Author(s):  
Rebecca K. Lindsey ◽  
Sorin Bastea ◽  
Nir Goldman ◽  
Laurence E. Fried
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model
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