scholarly journals Investigation on influence of antisite defects on electronic structure and optical properties of silicon carbide nanotube

2012 ◽  
Vol 61 (23) ◽  
pp. 237301
Author(s):  
Song Jiu-Xu ◽  
Yang Yin-Tang ◽  
Guo Li-Xin ◽  
Wang Ping ◽  
Zhang Zhi-Yong
Keyword(s):  
Silicon Carbide ◽  
Optical Properties ◽  
Electronic Structure ◽  
Silicon Carbide Nanotube ◽  
Antisite Defects

Electronic Structure and Optical Properties of ZnO with Antisite Defects

2013 ◽  
Vol 341-342 ◽  
pp. 301-306
Author(s):  
X.J. Xie ◽  
W.H. Wang ◽  
L.Y. Li ◽  
X.G. Luo ◽  
Y.H. Cheng
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Optical Absorption ◽  
Electronic Structures ◽  
Low Energy ◽  
Visible Light Region ◽  
Optical Absorption Edge ◽  
Light Region ◽  
Level Shifts ◽  
Antisite Defects

We investigate the electronic structures and optical properties of ZnO with antisite defects OZn using the density function pseudopotential method. Our results show that the Fermi level shifts into the conduction band after introducing one or two OZn defects into ZnO supercell, indicating that the system displays a metallic-like characteristic. Moreover, the antisite defects lead to a redshift of the optical absorption edge and obvious optical absorption in the visible light region. Especially, the optical properties are influenced by the configurations of two OZn defects in our considered ZnO supercell. The strongest optical absorption occurs when the two defects are connected by-Zn-O-Zn-bond in the ab plane. These findings are possibly applicable for designing new optoelectronic and photoelectrochemical devices with improved low energy light absorption.

Investigation of adsorption properties of CS2 on interior and exterior surfaces of single-walled silicon-carbide nanotubes and effect of applied electric field: electronic structure, charge density and NMR studies

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 84022-84037 ◽  
Author(s):  
Hamideh Ghiassi ◽  
Heidar Raissi
Keyword(s):  
Silicon Carbide ◽  
Electronic Structure ◽  
Electric Field ◽  
Applied Electric Field ◽  
Lone Pair ◽  
Adsorption Properties ◽  
Nmr Studies ◽  
Silicon Carbide Nanotubes ◽  
Silicon Carbide Nanotube ◽  
Contour Plots

The adsorption behavior of CS2 on silicon-carbide nanotube has been investigated using B3LYP/6-31G*. 3D NBO contour plots illustrating the interaction between lone pair orbitals of S atom of CS2 with σ*Si12–C13 of the nanotube in configuration 2.

Electronic Transport Properties of Single-Walled Zigzag Silicon Carbide Nanotubes with Antisite Defects

2011 ◽  
Vol 403-408 ◽  
pp. 1130-1134
Author(s):  
Jiu Xu Song ◽  
Hong Xia Liu
Keyword(s):  
Silicon Carbide ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Exponential Relationship ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Silicon Carbide Nanotubes ◽  
Silicon Carbide Nanotube ◽  
Antisite Defects

The electronic transport properties are the basis for investigations on silicon carbide nanotube (SiCNT), which are suitable to develop novel nanometer electronic devices. The electronic transport properties of Single-Walled (8, 0) SiCNTs with antisite defects are investigated with the method combined Non-Equilibrium Green’s function with density functional theory. Results show that the similarity on electronic transport properties of the nanotube with different defects is high. Under a bias value greater than 1.0 V, a nearly exponential relationship between the bias and the current is achieved, which originates from more orbital participating in its transport properties caused by the increase of the bias.

Electronic Structure, Optical Properties and Electronic Conductivity of Silicon Carbide Nanowires

2012 ◽  
Vol 9 (11) ◽  
pp. 2008-2012 ◽  
Author(s):  
Antonis N. Andriotis ◽  
Ernst Richter ◽  
Sergey Lisenkov ◽  
R. Michael Sheetz ◽  
Madhu Menon
Keyword(s):  
Silicon Carbide ◽  
Optical Properties ◽  
Electronic Structure ◽  
Electronic Conductivity

Structural/Property Relationships for Optical Materials

1993 ◽  
Vol 329 ◽  
Author(s):  
Vivien D.
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Electronic Structure ◽  
Chemical Composition ◽  
Field Strength ◽  
Optical Materials ◽  
Site Occupancy ◽  
Laser Materials ◽  
Crystal Field Strength ◽  
The Matrix

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

scholarly journals Controlling the non-linear optical properties of MgO by tailoring the electronic structure

2020 ◽  
Vol 126 (3) ◽  
Author(s):  
Mukhtar Hussain ◽  
Hugo Pires ◽  
Willem Boutu ◽  
Dominik Franz ◽  
Rana Nicolas ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

scholarly journals DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 618
Author(s):  
Layla Shafei ◽  
Puja Adhikari ◽  
Wai-Yim Ching
Keyword(s):  
Mechanical Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Hydrogen Bonds ◽  
Clay Minerals ◽  
Clay Mineral ◽  
Bond Order ◽  
Deep Understanding ◽  
Pharmaceutical Applications ◽  
Structure Properties

Clay mineral materials have attracted attention due to their many properties and applications. The applications of clay minerals are closely linked to their structure and composition. In this paper, we studied the electronic structure properties of kaolinite, muscovite, and montmorillonite crystals, which are classified as clay minerals, by using DFT-based ab initio packages VASP and the OLCAO. The aim of this work is to have a deep understanding of clay mineral materials, including electronic structure, bond strength, mechanical properties, and optical properties. It is worth mentioning that understanding these properties may help continually result in new and innovative clay products in several applications, such as in pharmaceutical applications using kaolinite for their potential in cancer treatment, muscovite used as insulators in electrical appliances, and engineering applications that use montmorillonite as a sealant. In addition, our results show that the role played by hydrogen bonds in O-H bonds has an impact on the hydration in these crystals. Based on calculated total bond order density, it is concluded that kaolinite is slightly more cohesive than montmorillonite, which is consistent with the calculated mechanical properties.

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