Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms

2017 ◽  
Vol 19 (32) ◽  
pp. 21474-21480
Author(s):  
Sebastián Piriz ◽  
Luciana Fernández-Werner ◽  
Helena Pardo ◽  
Paula Jasen ◽  
Ricardo Faccio ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Graphene Nanoribbons ◽  
Chlorine Atoms ◽  
Doped Graphene ◽  
Cl Atoms ◽  
Zigzag Graphene Nanoribbons

In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms.

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.

The Effect of 555-777 Defect on Mechanical Properties of Graphene Nanoribbon

2021 ◽  
Vol 1032 ◽  
pp. 67-72
Author(s):  
Xiao Fei Ma ◽  
Xue Mei Sun ◽  
Rui Wang ◽  
Shuai Li
Keyword(s):  
Mechanical Properties ◽  
Young’S Modulus ◽  
Fracture Strength ◽  
Fracture Strain ◽  
Graphene Nanoribbons ◽  
Young's Modulus ◽  
Simulation Results ◽  
Armchair Graphene Nanoribbons ◽  
Dynamics Simulations ◽  
Zigzag Graphene Nanoribbons

In this study, the effects of 555-777 defect on Young’s modulus, fracture strength and fracture strain of armchair graphene nanoribbons (AGNRs) and zigzag graphene nanoribbons (ZGNRs) were investigated by using Molecular Dynamics simulations under uniaxial tension. The simulation results show that 555-777 defect significantly reduces the fracture strength and fracture strain of AGNRs and ZGNRs, but has little effect on Young's modulus. The influence of 555-777 defect on the mechanical properties of AGNRs is greater than that of ZGNRs. This study provides a better understanding of mechanical properties of graphene nanoribbons.

The stability and electronic structure of Fe atoms embedded in zigzag graphene nanoribbons

2014 ◽  
Vol 441 ◽  
pp. 28-32 ◽  
Author(s):  
Hengshuai Li ◽  
Haiquan Hu ◽  
Chunjiang Bao ◽  
Xiaoming Zhang ◽  
Aizhu Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Graphene Nanoribbons ◽  
The Stability ◽  
Zigzag Graphene Nanoribbons

Controlling Electronic Structure and Transport Properties of Zigzag Graphene Nanoribbons by Edge Functionalization with Fluorine

2015 ◽  
Vol 119 (36) ◽  
pp. 21227-21233 ◽  
Author(s):  
Sumanta Bhandary ◽  
Gabriele Penazzi ◽  
Jonas Fransson ◽  
Thomas Frauenheim ◽  
Olle Eriksson ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Graphene Nanoribbons ◽  
Zigzag Graphene Nanoribbons

Electronic structure of graphene nanoribbons doped with nitrogen atoms: a theoretical insight

2015 ◽  
Vol 17 (16) ◽  
pp. 10608-10614 ◽  
Author(s):  
A. E. Torres ◽  
S. Fomine
Keyword(s):  
Electronic Structure ◽  
Ground State ◽  
Graphene Nanoribbons ◽  
Ionization Potentials ◽  
Electron Affinities ◽  
Nitrogen Doped ◽  
Nitrogen Doped Graphene ◽  
Doped Graphene ◽  
Reorganization Energies ◽  
Theoretical Insight

Nitrogen doped graphene nanoribbons have multiconfigurational ground state. Doping affects cationic, not anionic states. Restricted methods underestimate ionization potentials, overestimate electron affinities, produce large errors for reorganization energies.

scholarly journals Boron-Doped Graphene Nanoribbons: Electronic Structure and Raman Fingerprint

ACS Nano ◽  
2018 ◽  
Vol 12 (8) ◽  
pp. 7571-7582 ◽  
Author(s):  
Boris V. Senkovskiy ◽  
Dmitry Yu. Usachov ◽  
Alexander V. Fedorov ◽  
Tomas Marangoni ◽  
Danny Haberer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Graphene Nanoribbons ◽  
Boron Doped ◽  
Doped Graphene
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