Journal ArticleDOI
Electronic Structures of Porous Graphene, BN, and BC2N Sheets with One- and Two-Hydrogen Passivations from First Principles
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TLDR
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
Citations
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Journal ArticleDOI
A computational investigation of 11B and 15N chemical shielding tensors as well as local aromaticity based on NICS characterization in the N/B doped triangular graphene quantum dots
Maryam Anafcheh,Reza Ghafouri +1 more
TL;DR: In this paper, the effect of N/B doping on the chemical shielding (CS) parameters of nitrogen and boron nuclei, and local aromaticity based on NICS characterization was investigated.
On-Surface Assembly and Reactions of Organic Molecules in Ultra-High Vacuum
TL;DR: In this article, two types of 2D materials, those stabilized by non-covalent and those by covalent interactions, are synthesized and studied on well-defined metallic surfaces in ultra-high vacuum (UHV).
Journal ArticleDOI
Revolutionizing water treatment: Exploring the efficacy of MoS2/BN/rGO ternary nanocomposite in organic dye treated water for OER and HER applications
Journal ArticleDOI
The interaction of hydrogen with heteroatoms (B, N)-doped porous graphene: A computational study
TL;DR: Based on density functional theory computations, the adsorption ability of hydrogen on heteroatom (B, N)-doped porous graphene has been illustrated in this article, where it is found that the adsoreption energy (− 0.117 ~ − ǫ 0.173 eV) meets the optimal energy−√ 0.738 eV.
Book ChapterDOI
Graphenylene-Like Structures as a New Class of Multifunctional Materials Alternatives to Graphene
TL;DR: In this article , a review of the properties of graphenylene, a sp2-carbon allotrope with quite interesting physicochemical properties, such as chemical and structural stability, an intrinsic gap, and the presence of periodic nanoscopic pores, is presented.
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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