First-Principles Calculations of Field Emission from Nano-Structures

2006 ◽  
Vol 3 (5) ◽  
pp. 830-837
Author(s):  
Bin Li ◽  
T. C. Leung ◽  
C. T. Chan
Keyword(s):  
Field Emission ◽  
First Principles ◽  
First Principles Calculations ◽  
Nano Structures

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).

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

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 Screening effects on the field enhancement factor of zigzag graphene nanoribbon arrays: a first-principles study

2018 ◽  
Vol 20 (21) ◽  
pp. 14627-14634 ◽  
Author(s):  
Han Hu ◽  
Tzu-Chien Lin ◽  
Tsan-Chuen Leung ◽  
Wan-Sheng Su
Keyword(s):  
Field Emission ◽  
First Principles ◽  
Enhancement Factor ◽  
Graphene Nanoribbons ◽  
Field Enhancement ◽  
First Principles Calculations ◽  
Screening Effect ◽  
Field Screening ◽  
Field Emission Properties ◽  
Zigzag Graphene Nanoribbons

The field screening effect on the electronic and field-emission properties of zigzag graphene nanoribbons (ZGNRs) has been studied using first-principles calculations.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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