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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Advanced porous borocarbonitride nanoarchitectonics: Their structural designs and applications
TL;DR: In this paper , the authors focused on parallel coverage and comparison of BCN and BN in terms of their synthesis methods, structure-property relationships, and application perspectives, and detailed explanation and analysis of various factors affecting the structure and property relationship that could lead to the development of more advanced BCN nanoporous structures.
Journal ArticleDOI
A B–C–N hybrid porous sheet: an efficient metal-free visible-light absorption material
TL;DR: State-of-the-art hybrid density functional theory investigations are presented to show that an analogous B-C-N porous sheet outperforms the pristine polyphenylene network with significantly enhanced visible-light absorption and the band gap and optical properties of the B- C-N hybrid porous sheet can be further finely engineered by external strain.
Journal ArticleDOI
Porous silicene and silicon graphenylene-like surfaces: a DFT study
TL;DR: In this paper, the structural, elastic, electronic and vibrational properties of nanoporous surfaces derived from silicene were analyzed using periodic density functional theory with a modified B3LYP functional combined with an all-electron Gaussian basis set.
Journal ArticleDOI
Island shape, size and interface dependency on electronic and magnetic properties of graphene hexagonal-boron nitride (h-BN) in-plane hybrids
N. Akman,Cem Özdoğan +1 more
TL;DR: In this article, the authors investigated the magnetic properties of hexagonal and triangular islands in supercells of graphene and hexagonal boron nitrate (h-BN) in-plane hybrid.
Journal ArticleDOI
Electronic and transport properties of porous graphene sheets and nanoribbons: benzo-CMPs and BN codoped derivatives
TL;DR: In this paper, the electronic and electron transport properties of a series of 2D porous n-benzo-CMP (CMP refers to π-conjugated microporous polymer) sheets with different pore sizes n and their boron-nitride (BN) codoped derivatives, as well as one-dimensional (1D) porous graphene nanoribbons (p-GNRs) tailored from 2D CMPs and BN-n-Benzo-CsMPs using density-functional theory (DFT) and the non-equ
References
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Georg Kresse,Jürgen Furthmüller +1 more
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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.
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The rise of graphene
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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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