Tuning the field emission and electronic properties of silicon nanocones by Al and P doping: DFT studies

2018 ◽  
Vol 81 ◽  
pp. 168-174 ◽  
Author(s):  
Leila Saedi ◽  
Maryam Maskanati ◽  
Majede Modheji ◽  
Hamed Soleymanabadi
Keyword(s):  
Electronic Properties ◽  
Field Emission ◽  
Dft Studies ◽  
Silicon Nanocones

First-principles prediction of silicon nanocones: Stability and electronic properties

2020 ◽  
Vol 184 ◽  
pp. 109885
Author(s):  
A. Freitas ◽  
C.G. Bezerra ◽  
L.D. Machado ◽  
S. Azevedo
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Silicon Nanocones

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

Field emission and strain engineering of electronic properties in boron nitride nanotubes

2012 ◽  
Vol 23 (10) ◽  
pp. 105702 ◽  
Author(s):  
Hessam M Ghassemi ◽  
Chee Hui Lee ◽  
Yoke Khin Yap ◽  
Reza S Yassar
Keyword(s):  
Boron Nitride ◽  
Electronic Properties ◽  
Field Emission ◽  
Strain Engineering ◽  
Boron Nitride Nanotubes

Tuning the work function of randomly oriented ZnO nanostructures by capping with faceted Au nanostructure and oxygen defects: enhanced field emission experiments and DFT studies

2016 ◽  
Vol 27 (12) ◽  
pp. 125701 ◽  
Author(s):  
Arnab Ghosh ◽  
Puspendu Guha ◽  
Ranjit Thapa ◽  
Sinthika Selvaraj ◽  
Mohit Kumar ◽  
...  
Keyword(s):  
Work Function ◽  
Field Emission ◽  
Zno Nanostructures ◽  
Dft Studies ◽  
Oxygen Defects

Spectroscopic, DFT studies and electronic properties of novel functionalized bis-1,3,4-thiadiazoles

2019 ◽  
Vol 73 (11) ◽  
pp. 2803-2812 ◽  
Author(s):  
Ahmed S. Abo Dena ◽  
Zeinab A. Muhammad ◽  
Walid M. I. Hassan
Keyword(s):  
Electronic Properties ◽  
Dft Studies
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