Journal ArticleDOI
Electronic Structures of Porous Graphene, BN, and BC2N Sheets with One- and Two-Hydrogen Passivations from First Principles
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In this article, the structural and electronic properties of monolayer porous graphene (C), BN, and BC2N sheets with one-hydrogen passivation were investigated. But the porous BN sheet has a larger band gap than the porous C one, whereas the porous BC 2N sheets have variable band gaps depending on the atomic arrangements of B, C and N atoms.Abstract:
Using first-principles calculations, we investigate the structural and electronic properties of monolayer porous graphene (C), BN, and BC2N sheets. All the porous C, BN, and BC2N sheets with one-hydrogen passivation exhibit direct-band-gap semiconducting behaviors. The porous BN sheet has a larger band gap than the porous C one, whereas the porous BC2N sheets have variable band gaps depending on the atomic arrangements of B, C, and N atoms. The stablest conformation of porous BC2N sheets is composed of C and BN hexagons, whereas with two-hydrogen passivation, it becomes the structure containing continuous BN and interrupted C zigzag lines. Furthermore, due to the sp3 hybridization of the edge atoms, the two-hydrogen passivation induces the changes of band gaps as well as direct-to-indirect band-gap transitions in all the porous sheets. We also find that it is more possible to form the porous C and BC2N structures in experiments than the porous BN ones. Our studies demonstrate that the porous C, BN, and BC...read more
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Magnetic Ordering in Porous Graphenes
TL;DR: In this paper, the magnetic ordering in porous graphenes is analyzed by crystal orbital methods, and the flat bands in the resultant honeycomb systems are disjoint/nondisjoint composite types, and ferromagnetic interactions in the cationic and anionic states are predicted by quantum-chemical calculations including electronic correlations.
Journal ArticleDOI
Piezoelectric Response of Porous Nanotubes Derived from Hexagonal Boron Nitride under Strain Influence
TL;DR: Evidence is provided that the strain is a way to maximize the piezoelectric response and make IGP-BNNTs a good candidate for electromechanical devices.
Journal ArticleDOI
Theoretical studies on the BC2N monolayers with promising photoelectronic characteristics and remarkable environmental stabilities
Journal ArticleDOI
Exploring pentagon-heptagon pair defects in the triangular graphene quantum dots: A computational study
TL;DR: In this article, the defect formation energies depend on the positions of the defect sites, such that the rotation of the C C bond located near the vertex of triangular GQD is easier than rotation of other C C bonds.
Journal ArticleDOI
Boron nitride nanotubes composed of four- and eight-membered rings
TL;DR: In this article, the properties of boron nitride nanotubes composed of four and eight-membered rings (referred to as four-eight-modal rings BNNTs) were calculated using density functional theory (DFT).
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Electric Field Effect in Atomically Thin Carbon Films
Kostya S. Novoselov,Andre K. Geim,Sergey V. Morozov,Da Jiang,Y. Zhang,S. V. Dubonos,Irina V. Grigorieva,A. A. Firsov +7 more
TL;DR: Monocrystalline graphitic films are found to be a two-dimensional semimetal with a tiny overlap between valence and conductance bands and they exhibit a strong ambipolar electric field effect.
Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
The rise of graphene
TL;DR: Owing to its unusual electronic spectrum, graphene has led to the emergence of a new paradigm of 'relativistic' condensed-matter physics, where quantum relativistic phenomena can now be mimicked and tested in table-top experiments.
Journal ArticleDOI
The electronic properties of graphene
TL;DR: In this paper, the basic theoretical aspects of graphene, a one-atom-thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations, are discussed.
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