First principles calculations of cobalt doped zigzag graphene nanoribbons

2012 ◽  
Vol 152 (15) ◽  
pp. 1489-1492 ◽  
Author(s):  
Neeraj K. Jaiswal ◽  
Pankaj Srivastava
Keyword(s):  
First Principles ◽  
Graphene Nanoribbons ◽  
First Principles Calculations ◽  
Zigzag Graphene Nanoribbons

Electron Transport in Zigzag Graphene Nanoribbons with a Tetra-Vacancy Complex: A Perfect Spin Filter

2014 ◽  
Vol 937 ◽  
pp. 207-213 ◽  
Author(s):  
Wei Lu ◽  
San Huang Ke
Keyword(s):  
Electronic Structure ◽  
Electron Transport ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Wide Energy Range ◽  
First Principles Calculations ◽  
Spin Filter ◽  
Spin Polarized ◽  
Wide Energy ◽  
Zigzag Graphene Nanoribbons

A novel doping scheme for graphene was recently realized experimentally by creating different vacancy complexes doped with a transition metal (TM) atom [nanoLett. 12, 141 (2012)]. This provides a new reliable way to modifying the electronic structure and transport property of graphene. Here, we show, by performing first-principles calculations, that the defect complex of TM@V4(a TM atom doped tetra-vacancy) in zigzag graphene nanoribbons (ZGNRs) can lead to a 100% spin-polarized electron transport in a wide energy range around the Fermi energy. Analyses show that this is due to the particular atomic structure of the TM@V4complex regardless of the species of the TM atom.

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.

Calcium-decorated carbon nanostructures for the selective capture of carbon dioxide

2016 ◽  
Vol 18 (42) ◽  
pp. 29086-29091 ◽  
Author(s):  
Jahyun Koo ◽  
Hyeonhu Bae ◽  
Lei Kang ◽  
Bing Huang ◽  
Hoonkyung Lee
Keyword(s):  
Carbon Dioxide ◽  
First Principles ◽  
Carbon Nanostructures ◽  
Graphene Nanoribbons ◽  
First Principles Calculations ◽  
Carbon Dioxide Adsorption ◽  
Zigzag Graphene Nanoribbons

First-principles calculations of carbon dioxide adsorption on Ca-decorated nanostructures were performed to examine the feasibility of using the nanostructures for the selective capture of carbon dioxide. Ca-decorated nanostructures, such as zigzag graphene nanoribbons and graphyne, can serve as highly selective CO2 capture materials.

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).

scholarly journals Geometric, magnetic and electronic properties of folded graphene nanoribbons

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64852-64860 ◽  
Author(s):  
Shen-Lin Chang ◽  
Bi-Ru Wu ◽  
Po-Hua Yang ◽  
Ming-Fa Lin
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
First Principles Calculations

Geometric, magnetic and electronic properties of folded graphene nanoribbons (GNRs) are investigated by first-principles calculations.

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