scholarly journals Simulations of field emission from copper electrodes with inclusion of oxygen surface layer and work function changes based on first-principles calculations

2020 ◽  
Vol 128 (22) ◽  
pp. 223302
Author(s):  
S. N. Sami ◽  
L. Diaz ◽  
M. Sanati ◽  
R. P. Joshi
Keyword(s):  
Surface Layer ◽  
Work Function ◽  
Field Emission ◽  
First Principles ◽  
First Principles Calculations ◽  
Copper Electrodes ◽  
Oxygen Surface

Surface defect chemistry of Y-substituted and hydrated BaZrO3 with subsurface space-charge regions

2016 ◽  
Vol 4 (19) ◽  
pp. 7437-7444 ◽  
Author(s):  
Jonathan M. Polfus ◽  
Tor S. Bjørheim ◽  
Truls Norby ◽  
Rune Bredesen
Keyword(s):  
Surface Layer ◽  
Space Charge ◽  
Space Charge Region ◽  
First Principles ◽  
Surface Defect ◽  
Surface Defects ◽  
Defect Chemistry ◽  
First Principles Calculations ◽  
Proton Conducting ◽  
Charged Species

First-principles calculations were utilized to elucidate the complete defect equilibria of surfaces of proton conducting BaZrO3, encompassing charged species adsorbed to the surface, defects in the surface layer as well as in the subsurface space-charge region and bulk.

scholarly journals Strain and screening effects on field emission properties of armchair graphene nanoribbon arrays: a first-principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (40) ◽  
pp. 22625-22634 ◽  
Author(s):  
Han Hu ◽  
Siow Mean Loh ◽  
Tsan-Chuen Leung ◽  
Ming-Chieh Lin
Keyword(s):  
Field Emission ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Local Density ◽  
First Principles Calculations ◽  
Emission Properties ◽  
Field Emission Properties ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene Nanoribbon ◽  
Armchair Graphene

The field screening effect on the field-emission properties of armchair graphene nanoribbons (AGNRs) under strain has been studied using first-principles calculations with local density approximation (LDA).

Atomic Structure and Work Function Modulations in Two-Dimensional Ultrathin CuI Films on Cu(111) from First-Principles Calculations

2020 ◽  
Vol 124 (30) ◽  
pp. 16362-16370
Author(s):  
Giyeok Lee ◽  
Yun-Jae Lee ◽  
Krisztián Palotás ◽  
Taehun Lee ◽  
Aloysius Soon
Keyword(s):  
Work Function ◽  
Atomic Structure ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations

Field Emission Enhancement in Semiconductor Nanofilms by Engineering the Layer Thickness: First-Principles Calculations

2010 ◽  
Vol 114 (26) ◽  
pp. 11584-11587 ◽  
Author(s):  
Wei Zhao ◽  
Ru-Zhi Wang ◽  
Song Han ◽  
Kun Xue ◽  
Hao Wang ◽  
...  
Keyword(s):  
Layer Thickness ◽  
Field Emission ◽  
First Principles ◽  
First Principles Calculations ◽  
Emission Enhancement

Controlling of the electronic properties of WS2 and graphene oxide heterostructures from first-principles calculations

2017 ◽  
Vol 5 (1) ◽  
pp. 201-207 ◽  
Author(s):  
Mingye Yang ◽  
Lu Wang ◽  
Tingjun Hou ◽  
Youyong Li
Keyword(s):  
Graphene Oxide ◽  
Work Function ◽  
Band Gap ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Oxide Heterostructures

We investigated the structural stability and electronic properties of WS2 and graphene oxide (GO) heterostructures via first-principles calculations. It is found that the band gap and the work function of the WS2/GO heterostructures can be efficiently tuned by changing the oxygen functionals and its concentrations.

Field Emission of Gallium-Doped Carbon Nanotubes

2012 ◽  
Vol 535-537 ◽  
pp. 61-66
Author(s):  
Hao He ◽  
Chao Yuan ◽  
Er Jun Liang ◽  
Shun Fang Li
Keyword(s):  
Binding Energy ◽  
Field Emission ◽  
First Principles ◽  
Local Density ◽  
Emission Property ◽  
Field Emission Property ◽  
First Principles Calculations ◽  
Local Density Of States ◽  
Ga Doping ◽  
Co Doped

Field emission property of Ga-doped carbon nanotube (CNT) film has been studied and compared with those of un-doped, N-doped as well as B and N co-doped CNT films. It is found that the Ga-doped CNT film exhibits superior field emission property to the other films. The turn-on field for Ga-doped CNT film is well below 1.0 V/μm, lower than those for un-doped (2.22 V/μm), N-doped (1.1 V/μm), B and N co-doped (4.4 V/μm) CNT films. Its current density reaches 5000 μA/cm2at 2.6 V/μm which is well above those for un-doped (1400 μA/cm2), N-doped (3000 μA/cm2) as well as B and N co-doped (2) CNT films at applied electric field of 5.7 V/μm. First principles calculations were carried out to obtain the binding energy and electronic nature altering of a CNT by Ga doping. It is shown that Ga-doped CNT (8,0) alters from semiconductor to intrinsic metal and a binding energy of 2.7527 eV is obtained. The field emission property can not simply be explained by the defect concentration, but can be understood by significant altering in the local density of states near the Fermi level introduced by dopants.

scholarly journals Preparation, Field Emission Characteristics and First-Principles Calculations of La-Doped or N-Doped SiC Nanowires

2015 ◽  
Vol 31 (6) ◽  
pp. 1191-1198
Author(s):  
LI Zhen-Jiang ◽  
◽  
MA Feng-Lin ◽  
ZHANG Meng ◽  
SONG Guan-Ying ◽  
...  
Keyword(s):  
Field Emission ◽  
First Principles ◽  
Emission Characteristics ◽  
First Principles Calculations ◽  
Sic Nanowires ◽  
La Doped

scholarly journals Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Yanjun Ji ◽  
Yujie Du ◽  
Meishan Wang
Keyword(s):  
Work Function ◽  
First Principles ◽  
Density Functional ◽  
Vacancy Defect ◽  
Surface Feature ◽  
First Principles Calculations ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Intact Surface ◽  
Lower Work Function

The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a2×2GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1site, whereas it is atBGasite on N vacancy defect surface. TheEadsof Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable.

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