scholarly journals Cu-Doped KCl Folded and Unfolded Band Structure and Optical Properties Studied by DFT Calculations

2021 ◽  
Author(s):  
Jose Luis Cabellos ◽  
César Castillo-Quevedo ◽  
Alvaro Posada-Amarillas
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Dft Calculations

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations

Ab initio calculation on the Optical Properties of AA- Stacked two dimensional Graphene, Silicene, Germanene, and Stanene

2018 ◽  
Vol 1 (1) ◽  
pp. 46-50
Author(s):  
Rita John ◽  
Benita Merlin
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Complex Refractive Index ◽  
Single Layer ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Wide Range ◽  
Optical Region

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

scholarly journals DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties

RSC Advances ◽  
2021 ◽  
Vol 11 (14) ◽  
pp. 7779-7789 ◽  
Author(s):  
Asmat Ullah Khan ◽  
Rasheed Ahmad Khera ◽  
Naveed Anjum ◽  
Rao Aqil Shehzad ◽  
Saleem Iqbal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Nonlinear Optical ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Dft Study ◽  
Nlo Properties ◽  
Non Linear ◽  
Linear Optical Properties

DFT calculations are carried out to investigate nonlinear optical (NLO) properties of superhalogen (BCl4) and superalkali (NLi4) doped graphitic carbon nitride (GCN).

First principles calculations of structural, electronic and optical properties of InN compound

2015 ◽  
Vol 29 (05) ◽  
pp. 1550028 ◽  
Author(s):  
R. Graine ◽  
R. Chemam ◽  
F. Z. Gasmi ◽  
R. Nouri ◽  
H. Meradji ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Local Density ◽  
Indium Nitride ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Electronic And Optical Properties

We carried out ab initio calculations of structural, electronic and optical properties of Indium nitride ( InN ) compound in both zinc blende and wurtzite phases, using the full-potential linearized augmented plane wave method (FP-LAPW), within the framework of density functional theory (DFT). For the exchange and correlation potential, local density approximation (LDA) and generalized gradient approximation (GGA) were used. Moreover, the alternative form of GGA proposed by Engel and Vosko (EV-GGA) and modified Becke–Johnson schemes (mBJ) were also applied for band structure calculations. Ground state properties such as lattice parameter, bulk modulus and its pressure derivative are calculated. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show good agreement with the available data. The calculated band structure shows a direct band gap Γ → Γ. In the optical properties section, several optical quantities are investigated; in particular we have deduced the interband transitions from the imaginary part of the dielectric function.

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