Effect of boron and nitrogen doping on mechanical and electronic properties of graphane under uni-axial strain conditions: A DFT study

2021 ◽  
Vol 1200 ◽  
pp. 113195
Author(s):  
Ravi Kumar ◽  
Neetu Goel ◽  
Mohd Riyaz ◽  
Shuchi Gupta
Keyword(s):  
Electronic Properties ◽  
Nitrogen Doping ◽  
Axial Strain ◽  
Dft Study

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

scholarly journals Boron and nitrogen doping in graphene: an experimental and density functional theory (DFT) study

Nano Express ◽  
2020 ◽  
Vol 1 (1) ◽  
pp. 010027
Author(s):  
Cantekin Kaykılarlı ◽  
Deniz Uzunsoy ◽  
Ebru Devrim Şam Parmak ◽  
Mehmet Ferdi Fellah ◽  
Özgen Çolak Çakır
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Dft Study ◽  
Functional Theory

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

A Spectroscopic and DFT Study of the Electronic Properties of Carbazole-Based D–A Type Copolymers

2012 ◽  
Vol 116 (40) ◽  
pp. 21255-21266 ◽  
Author(s):  
Matthew E. Reish ◽  
Sanghun Nam ◽  
Wonho Lee ◽  
Han Young Woo ◽  
Keith C. Gordon
Keyword(s):  
Electronic Properties ◽  
Dft Study

Energetic and electronic properties of NH3, NO2 and SO2 interacting with GaN nanotube: a DFT study

2021 ◽  
Vol 27 (8) ◽  
Author(s):  
Andrew A. J. Anchieta da Silva ◽  
Caio Vinícius Caetano ◽  
Silvete Guerini
Keyword(s):  
Electronic Properties ◽  
Dft Study

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

Energetic, Optical, and Electronic Properties of Intrinsic Electron-Trapping Defects in YAlO3: A Hybrid DFT Study

2014 ◽  
Vol 118 (34) ◽  
pp. 19940-19947 ◽  
Author(s):  
Lixin Ning ◽  
Weiping Cheng ◽  
Cuicui Zhou ◽  
Changkui Duan ◽  
Yongfan Zhang
Keyword(s):  
Electronic Properties ◽  
Dft Study ◽  
Electron Trapping ◽  
Optical 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.

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