TY - JOUR
T1 - Spin-polarized electronic properties of naphthylene-based carbon nanostructures
AU - dos Santos, Mário Rocha
AU - Fadel, Mayada
AU - Silva, Paloma Vieira
AU - Meunier, Vincent
AU - Girão, Eduardo Costa
N1 - Publisher Copyright:
© 2023 The Royal Society of Chemistry.
PY - 2023
Y1 - 2023
N2 - The 2D naphthylene-β structure is a theoretically proposed sp2 nanocarbon allotrope based on the assembly of naphthalene-based molecular building blocks, which features metallic properties. We report that 2D naphthylene-β structures host a spin-polarized configuration which turns the system into a semiconductor. We analyze this electronic state in terms of the bipartition of the lattice. In addition, we study the electronic properties of nanotubes obtained from the rolling up of 2D naphthylene-β. We show that they inherit the properties of the parent 2D nanostructure, such as the emergence of spin-polarized configurations. We further rationalize the results in terms of a zone-folding scheme. We also show that the electronic properties can be modulated using an external transverse electric field, including a semiconducting-to-metallic transition for sufficiently large field strength.
AB - The 2D naphthylene-β structure is a theoretically proposed sp2 nanocarbon allotrope based on the assembly of naphthalene-based molecular building blocks, which features metallic properties. We report that 2D naphthylene-β structures host a spin-polarized configuration which turns the system into a semiconductor. We analyze this electronic state in terms of the bipartition of the lattice. In addition, we study the electronic properties of nanotubes obtained from the rolling up of 2D naphthylene-β. We show that they inherit the properties of the parent 2D nanostructure, such as the emergence of spin-polarized configurations. We further rationalize the results in terms of a zone-folding scheme. We also show that the electronic properties can be modulated using an external transverse electric field, including a semiconducting-to-metallic transition for sufficiently large field strength.
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U2 - 10.1039/d3cp00590a
DO - 10.1039/d3cp00590a
M3 - Article
C2 - 37222396
AN - SCOPUS:85161687267
SN - 1463-9076
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
ER -