Polarization in graphene nanoribbons with inherent defects using first-principles calculations

2022 ◽  
Author(s):  
S. K. Nevhal ◽  
S. I. Kundalwal
Keyword(s):  
First Principles ◽  
Graphene Nanoribbons ◽  
First Principles Calculations

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.

scholarly journals Fluorination-enriched electronic and magnetic properties in graphene nanoribbons

2017 ◽  
Vol 19 (31) ◽  
pp. 20667-20676 ◽  
Author(s):  
Duy Khanh Nguyen ◽  
Yu-Tsung Lin ◽  
Shih-Yang Lin ◽  
Yu-Huang Chiu ◽  
Ngoc Thanh Thuy Tran ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene

The feature-rich electronic and magnetic properties of fluorine-doped graphene nanoribbons are investigated by the first-principles calculations.

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 Vibrational properties of graphene nanoribbons by first-principles calculations

2009 ◽  
Vol 80 (15) ◽  
Author(s):  
Roland Gillen ◽  
Marcel Mohr ◽  
Christian Thomsen ◽  
Janina Maultzsch
Keyword(s):  
First Principles ◽  
Graphene Nanoribbons ◽  
Vibrational Properties ◽  
First Principles Calculations
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