Topological line defects in graphene for applications in gas sensing

Autor(es)

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]}

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Carbon; v. 129, p. 803-808, APR 2018.
• Citações Web of Science: 9

Resumo

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)

• Processo FAPESP: 16/01343-7 - ICTP Instituto Sul-Americano para Física Fundamental: um centro regional para física teórica
• Beneficiário: Nathan Jacob Berkovits
• Modalidade de apoio: Auxílio à Pesquisa - Projetos Especiais
• Processo FAPESP: 15/26862-4 - Simulando Transporte eletrônico usando métodos QM/MM e Monte Carlo adaptativo: aplicações a Chips de DNA
• Beneficiário: Alexandre Reily Rocha
• Modalidade de apoio: Bolsas no Exterior - Pesquisa