Porous graphene and graphenylene nanotubes: Electronic structure and strain effects

Autor: Guilherme S.L. Fabris, Ricardo Paupitz, Chad E. Junkermeier
Přispěvatelé: Universidade Estadual Paulista (Unesp), Research Corporation of the University of Hawaii‘i
Rok vydání: 2017
Předmět:
Nanotube
Materials science
General Computer Science
Band gap
Carbon nanotubes
Selective chemistry of single-walled nanotubes
General Physics and Astronomy
chemistry.chemical_element
Mechanical properties of carbon nanotubes
02 engineering and technology
Carbon nanotube
010402 general chemistry
01 natural sciences
law.invention
Condensed Matter::Materials Science
law
Porous graphene
General Materials Science
Composite material
business.industry
Graphenylene
General Chemistry
Condensed Matter::Mesoscopic Systems and Quantum Hall Effect
021001 nanoscience & nanotechnology
0104 chemical sciences
Optical properties of carbon nanotubes
Computational Mathematics
Semiconductor
chemistry
Mechanics of Materials
Chemical physics
Porous nanotubes
Strain effects
0210 nano-technology
business
Carbon
Simulation
Zdroj: Scopus
Repositório Institucional da UNESP
Universidade Estadual Paulista (UNESP)
instacron:UNESP
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2017.09.009
Popis: Made available in DSpace on 2018-12-11T16:49:20Z (GMT). No. of bitstreams: 0 Previous issue date: 2017-12-01 Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) The unusual and unique mechanical and electronic properties of nanostructured carbon materials make them useful in the construction of nanodevices. We investigate a new class of structures, called porous nanotubes, which are constructed from two recently synthesized two-dimensional materials, namely the porous graphene (PG) and the two-dimensional carbon allotrope known as graphenylene, also known as Biphenylene Carbon (BPC). We investigate this class of quasi-one-dimensional materials using the density functional tight-binding (DFTB) method to optimize geometries and to calculate electronic structure features of these systems. For each type of porous nanotube, calculations were performed on tubes with several diameters and chiralities. Our results show that the PG nanotubes have a wide band-gap, ∼3.3eV, and the graphenylene nanotubes have a semiconductor behavior with a band gap around 0.7 eV. They also show that as the diameter of a PG nanotube increases the band-gap decreases, while for the graphenylene nanotube the band gap increases. In both cases, the observed gap variation with increasing diameter is towards the value found for the respective two-dimensional membrane. Calculations on axially strained porous nanotubes show a decrease on the band gap of ∼10% for some chiralities of the PG nanotube and an increase for the graphenylene nanotubes gap that can become as high as 100%. These results are in contrast with the expected behavior for carbon nanotubes, which show a linear dependence between gap opening and applied strain under similar conditions. São Paulo State University (UNESP) Institute of Geosciences and Exact Sciences Research Corporation of the University of Hawaii‘i Grupo de Modelagem e Simulação Molecular – DM São Paulo State University – UNESP, Caixa Postal 473, Bauru – São Paulo São Paulo State University (UNESP) Institute of Geosciences and Exact Sciences Grupo de Modelagem e Simulação Molecular – DM São Paulo State University – UNESP, Caixa Postal 473, Bauru – São Paulo FAPESP: 2014/15521-9 CNPq: 308298/2014-4
Databáze: OpenAIRE
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