Investigation of the structural and electronic properties of InP1-xSbx alloy for mid-infrared optoelectronic applications: A TB-mBJ DFT study

2020 ◽  
Vol 23 ◽  
pp. e00470 ◽  
Author(s):  
Utsa Das
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Mid Infrared ◽  
Structural And Electronic Properties ◽  
Optoelectronic Applications

scholarly journals A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

2014 ◽  
Vol 97 (12) ◽  
pp. 4011-4018 ◽  
Author(s):  
Felipe A. La Porta ◽  
Lourdes Gracia ◽  
Juan Andrés ◽  
Júlio R. Sambrano ◽  
Jose A. Varela ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

Structural and electronic properties of in-plane phase engineered WSe2: A DFT study

2018 ◽  
Author(s):  
Ankush Bharti ◽  
Pooja Kapoor ◽  
Munish Sharma ◽  
Raman Sharma ◽  
P. K. Ahluwalia
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties

A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

Polypyrrole derivatives for optoelectronic applications: a DFT study on the influence of side groups

2019 ◽  
Vol 21 (32) ◽  
pp. 17729-17739 ◽  
Author(s):  
Alex Pifer Coleone ◽  
Leonardo Gois Lascane ◽  
Augusto Batagin-Neto
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Optoelectronic Properties ◽  
Dft Study ◽  
Optical And Electronic Properties ◽  
Optoelectronic Applications

DFT calculations were used to evaluate the effect of side groups on the structural, optical and electronic properties of 3-substituted PPy derivatives. Simple relationships between the optoelectronic properties and Hammet parameters are proposed.

scholarly journals The influence of support materials on the structural and electronic properties of gold nanoparticles – a DFT study

2019 ◽  
Vol 21 (35) ◽  
pp. 19011-19025 ◽  
Author(s):  
Julien Engel ◽  
Samantha Francis ◽  
Alberto Roldan
Keyword(s):  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Electronic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Gold Particles ◽  
Support Materials ◽  
Structural And Electronic Properties

This study investigates the effect of commonly used support materials (MgO, C, CeO2) on small gold particles using dispersion corrected density functional theory (DFT-D).

scholarly journals Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14369-14377
Author(s):  
Camila R. Ferreira ◽  
Sandra H. Pulcinelli ◽  
Luisa Scolfaro ◽  
Pablo D. Borges
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dft Study ◽  
Sodium Montmorillonite ◽  
Montmorillonite Clays ◽  
Structural And Electronic Properties ◽  
Iron Doped

Li containing endohedral SWCNT: DFT study of the structural and electronic properties

2020 ◽  
Vol 110 ◽  
pp. 108108
Author(s):  
F.A. Zubieta-López ◽  
J.A. Díaz-Celaya ◽  
Srinivas Godavarthi ◽  
R. Falconi ◽  
E. Chigo-Anota ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Structural And Electronic Properties
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