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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Topological line defects in graphene for applications in gas sensing

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de Souza, Fabio A. L. [1, 2] ; Amorim, Rodrigo G. [3] ; Prasongkit, Jariyanee [4, 5] ; Scopel, Wanderla L. [2] ; Scheicher, Ralph H. [6] ; Rocha, Alexandre R. [7, 8]
Total Authors: 6
[1] Fed Inst Educ Sci & Technol Espirito Santo, Ibatiba, ES - Brazil
[2] Univ Fed Espirito Santo, Dept Fis, Vitoria, ES - Brazil
[3] Univ Fed Fluminense, ICEx, Dept Fis, Volta Redonda, RJ - Brazil
[4] Nakhon Phanom Univ, Div Phys, Fac Sci, Nakhon Phanom 48000 - Thailand
[5] Nanotec KKU Ctr Excellence Adv Nanomat Energy Pro, Khon Kaen 40002 - Thailand
[6] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, SE-75120 Uppsala - Sweden
[7] MIT, Dept Chem Engn, Cambridge, MA 02139 - USA
[8] Univ Estadual Paulista, Inst Fis Teor, Sao Paulo - Brazil
Total Affiliations: 8
Document type: Journal article
Source: Carbon; v. 129, p. 803-808, APR 2018.
Web of Science Citations: 9

Topological line defects in graphene synthesized in a highly controlled manner open up new research directions for nanodevice applications. Here, we investigate two types of extended line defects in graphene, namely octagonal/pentagonal and heptagonal/pentagonal reconstructions. A combination of density functional theory and non-equilibrium Green's function methods was utilized in order to explore the application potential of this system as an electronic gas sensor. Our findings show that the electric current is confined to the line defect through gate voltage control, which combined with the enhanced chemical reactivity at the grain boundary, makes this system a highly promising candidate for gas sensor applications. As a proof of principle, we evaluated the sensitivity of a prototypical device toward NO2 molecule, demonstrating that it is indeed possible to reliably detect the target molecule. (C) 2017 Elsevier Ltd. All rights reserved. (AU)

FAPESP's process: 15/26862-4 - Simulating electronic transport using QM/MM and adaptive Monte Carlo methods: applications to DNA Chips
Grantee:Alexandre Reily Rocha
Support type: Scholarships abroad - Research
FAPESP's process: 16/01343-7 - ICTP South American Institute for Fundamental Research: a regional center for theoretical physics
Grantee:Nathan Jacob Berkovits
Support type: Research Projects - Thematic Grants