Carbon monoxide interactions with pure and doped B11XN12 (X = Mg, Ge, Ga) nano-clusters: a theoretical study

RSC Advances ◽  
2015 ◽  
Vol 5 (110) ◽  
pp. 90621-90631 ◽  
Author(s):  
Alireza Soltani ◽  
Masoud Bezi Javan
Keyword(s):  
Carbon Monoxide ◽  
Optical Properties ◽  
Dft Calculations ◽  
Theoretical Study ◽  
Co Adsorption ◽  
Electronic And Optical Properties ◽  
Nano Cluster

The influence of CO adsorption on the electronic and optical properties of the B11XN12 nano-cluster has been studied by DFT calculations.

scholarly journals Computational Structural, Electronic and Optical Properties of the Palmitic Acid in its C Form

2021 ◽  
Author(s):  
J. G. S. Santos ◽  
A. MACEDO-FILHO ◽  
A. M. Silva ◽  
F. F. de Sousa ◽  
E. W. S. Caetano ◽  
...  
Keyword(s):  
Optical Properties ◽  
Fatty Acid ◽  
Dft Calculations ◽  
Palmitic Acid ◽  
Theoretical Study ◽  
Optoelectronic Devices ◽  
Wide Bandgap ◽  
Electronic And Optical Properties ◽  
Wide Bandgap Semiconductor ◽  
Potential Applications

Abstract In this work, we report a theoretical study of the structural, electronic, and optical properties of palmitic acid crystal in its C form under DFT calculations level. Palmitic acid is a fatty acid that constitutes the large majority of vegetable oils with recognized potential applications in medicine, pharmaceuticals, cosmetics technology, foods, and fuel. As a main result, we have found that the electronic bandstructure reveals indirect gap $3.713eV$ ($E \longrightarrow B \,\, \textrm{and} \,\,E \longrightarrow \Gamma$), as a main bandgap, while the secondary bandgaps found were $4.175eV$ ($\gamma_{1} \longrightarrow \Gamma$) and $4.172eV$ ($\gamma_{2} \longrightarrow B$). It behaves like a wide bandgap semiconductor, which points to potential applications in optoelectronic devices.

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 Rhodanine-based dyes absorbing in the entire visible spectrum

2017 ◽  
Vol 4 (6) ◽  
pp. 1024-1028 ◽  
Author(s):  
Rafael Sandoval-Torrientes ◽  
Joaquín Calbo ◽  
David García-Fresnadillo ◽  
José Santos ◽  
Enrique Ortí ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electrochemical Characterizations ◽  
Visible Spectrum ◽  
Electronic And Optical Properties ◽  
Entire Visible Spectrum

A series of new broad-absorbing rhodanine-fluorene dyes conjugated with triarylamines are presented. Spectroscopic and electrochemical characterizations, along with theoretical DFT calculations, unveil the electronic and optical properties of the dyes.

Theoretical study of structural, electronic, and optical properties ofZnmSenclusters

2006 ◽  
Vol 73 (20) ◽  
Author(s):  
Biplab Goswami ◽  
Sougata Pal ◽  
Pranab Sarkar ◽  
G. Seifert ◽  
M. Springborg
Keyword(s):  
Optical Properties ◽  
Theoretical Study ◽  
Electronic And Optical Properties

Theoretical study of structural, electronic and optical properties of InxGa1-xN alloys

Optik ◽  
2018 ◽  
Vol 174 ◽  
pp. 739-747 ◽  
Author(s):  
M. Shakil ◽  
M. Kashif Masood ◽  
M. Zafar ◽  
Shabir Ahmad ◽  
Abrar Hussain ◽  
...  
Keyword(s):  
Optical Properties ◽  
Theoretical Study ◽  
Electronic And Optical Properties

Theoretical study on the electronic and optical properties of bulk and surface (001) In x Ga 1-x As

2018 ◽  
Vol 537 ◽  
pp. 68-76 ◽  
Author(s):  
XueFei Liu ◽  
Zhao Ding ◽  
ZiJiang Luo ◽  
Xun Zhou ◽  
JieMin Wei ◽  
...  
Keyword(s):  
Optical Properties ◽  
Theoretical Study ◽  
Electronic And Optical Properties
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