scholarly journals Effect of Se Doping on the Electronic Band Structure and Optical Absorption Properties of Single Layer MoS2

2016 ◽  
Vol 32 (12) ◽  
pp. 2905-2912 ◽  
Author(s):  
Gang LI ◽  
◽  
Min-Qiang CHEN ◽  
Shi-Xiong ZHAO ◽  
Peng-Wei LI ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Single Layer ◽  
Absorption Properties ◽  
Electronic Band ◽  
Se Doping

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.

Electronic band structure and optical absorption of nanotubular zinc oxide doped with Iron, Cobalt, or Copper

2013 ◽  
Vol 55 (12) ◽  
pp. 2450-2458 ◽  
Author(s):  
V. P. Zhukov ◽  
V. N. Krasil’nikov ◽  
L. A. Perelyaeva ◽  
I. V. Baklanova ◽  
I. R. Shein
Keyword(s):  
Zinc Oxide ◽  
Optical Absorption ◽  
Band Structure ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Iron Cobalt

ELECTRONIC BAND STRUCTURE OF STEPPED Si(100) SURFACES

2001 ◽  
Vol 08 (01n02) ◽  
pp. 61-66 ◽  
Author(s):  
SAED A. SALMAN ◽  
ŞENAY KATIRCIOĞLU ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Band Structure ◽  
Double Layer ◽  
Density Of States ◽  
Electronic Band Structure ◽  
Tight Binding ◽  
Single Layer ◽  
Electronic Band ◽  
Stepped Surfaces

We have investigated the electronic band structure of five different stepped Si(100) surfaces by the empirical tight binding (ETB) method. It has been found that the interaction states have approximately the same energy values for the stepped surfaces with a similar dimer bond nature on the terraces. The single layer stepped models show different density-of-states features than the double layer stepped models.

First-principles investigation of nonmetal doped single-layer BiOBr as a potential photocatalyst with a low recombination rate

2020 ◽  
Vol 22 (27) ◽  
pp. 15354-15364 ◽  
Author(s):  
Mohammed M. Obeid ◽  
C. Stampfl ◽  
A. Bafekry ◽  
Z. Guan ◽  
H. R. Jappor ◽  
...  
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Recombination Rate ◽  
Photocatalytic Performance ◽  
Electronic Band Structure ◽  
Single Layer ◽  
Electronic Band ◽  
Bismuth Oxyhalides ◽  
Nonmetal Doping

Nonmetal doping is an effective approach to modify the electronic band structure and enhance the photocatalytic performance of bismuth oxyhalides.

AB INITIO APPROACH TO STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF B-, C- AND N-DOPED ANATASE

2010 ◽  
Vol 24 (31) ◽  
pp. 6049-6067 ◽  
Author(s):  
V. P. ZHUKOV ◽  
V. M. ZAINULLINA ◽  
E. V. CHULKOV
Keyword(s):  
Optical Properties ◽  
Optical Absorption ◽  
Band Structure ◽  
Crystal Lattice ◽  
Ab Initio ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Impurity Band ◽  
Theory Approach ◽  
Electronic Band

The effect of doping with boron, carbon and nitrogen on crystal lattice parameters, electronic band structure and optical absorption of anatase has been studied by means of an ab initio density functional theory approach. The investigations included optimization of crystal structure based on the pseudo-potential plane-wave approach. The spin-polarized calculations of the band structure with the account of on-site Coulomb correlations (LSDA+U) employing the tight-binding linear muffin-tin orbitals method (TB-LMTO) have also been performed. The evaluations of optical absorption were based on the calculations of dielectric function with local field effects taken into account. We find that the crystal lattice relaxation around the doping atoms produces noticeable changes in the band structure, magnetic state and optical properties of the doped compounds. The most considerable effects are the collapse of magnetic moment on carbon atom and an essential reduction of the optical absorption in the region of the impurity band — impurity band transitions. Comparing optical absorption for different kinds of doping and taking into account the intensity distribution of the solar light we come to the conclusion than the doping with boron is the most promising kind of doping for photocatalytic applications of the doped anatase.

Optical absorption and electronic band structure first-principles calculations ofα-glycine crystals

2008 ◽  
Vol 77 (11) ◽  
Author(s):  
M. Z. S. Flores ◽  
V. N. Freire ◽  
R. P. dos Santos ◽  
G. A. Farias ◽  
E. W. S. Caetano ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Band Structure ◽  
First Principles ◽  
Electronic Band Structure ◽  
First Principles Calculations ◽  
Electronic Band
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