Symmetry lowering by cage doping in spherical superatoms: Evaluation of electronic and optical properties of 18-electron W@Au12Ptn(n = 0-4) superatomic clusters from relativistic DFT calculations

2018 ◽  
Vol 119 (6) ◽  
pp. e25827
Author(s):  
Franck Gam ◽  
Ramiro Arratia-Perez ◽  
Samia Kahlal ◽  
Jean-Yves Saillard ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electronic And Optical Properties ◽  
Relativistic Dft

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.

Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO 4

2015 ◽  
Vol 457 ◽  
pp. 37-42 ◽  
Author(s):  
Z. Khadraoui ◽  
K. Horchani-Naifer ◽  
M. Ferhi ◽  
M. Ferid
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electronic And Optical Properties

Electronic and optical properties of 2D graphene-like compounds titanium carbides and nitrides: DFT calculations

2014 ◽  
Vol 195 ◽  
pp. 61-69 ◽  
Author(s):  
H. Lashgari ◽  
M.R. Abolhassani ◽  
A. Boochani ◽  
S.M. Elahi ◽  
J. Khodadadi
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electronic And Optical Properties ◽  
Titanium Carbides

Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

2016 ◽  
Vol 369 ◽  
pp. 76-81 ◽  
Author(s):  
Hamed Lashgari ◽  
Arash Boochani ◽  
Ashkan Shekaari ◽  
Shahram Solaymani ◽  
Elmira Sartipi ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Electronic And Optical Properties

Influence of the nature of the anchoring group on electron injection processes at dye–titania interfaces

2017 ◽  
Vol 19 (43) ◽  
pp. 29389-29401 ◽  
Author(s):  
Imane Arbouch ◽  
David Cornil ◽  
Yasser Karzazi ◽  
Belkheir Hammouti ◽  
Roberto Lazzaroni ◽  
...  
Keyword(s):  
Optical Properties ◽  
Carboxylic Acid ◽  
Dft Calculations ◽  
Electron Injection ◽  
Electronic And Optical Properties ◽  
Titania Surface ◽  
Anchoring Group ◽  
Catechol Moiety

DFT calculations show deep changes in the electronic and optical properties of oligothiophene dyes when grafted on a titania surface via carboxylic acid or catechol moiety as anchoring group.

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