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
Advances in 2D boron nitride nanostructures: nanosheets, nanoribbons, nanomeshes, and hybrids with graphene
Yi Lin,John W. Connell +1 more
TL;DR: The structural basics, spectroscopic signatures, and physical properties of the 2D BN nanostructures are discussed and various top-down and bottom-up preparation methodologies are reviewed in detail.
Journal ArticleDOI
Graphene-related nanomaterials: tuning properties by functionalization
TL;DR: The most recent progress on graphene-related nanomaterials, including doped graphene and derived graphene nanoribbons, graphene oxide, graphane, fluorographene, graphyne, graphdiyne, and porous graphene are discussed, and tuning their stability, electronic and magnetic properties by chemical functionalization is emphasized.
Journal ArticleDOI
Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer
TL;DR: High-throughput screening of catalysts for the NRR among a series of transition metal atoms supported on a defective hexagonal boron nitride (h-BN) nanosheet is performed through spin-polarized density functional theory (DFT) computations, and V@BN was found to exhibit outstanding catalytic activity via an enzymatic pathway with an extremely low overpotential.
Journal ArticleDOI
Porous BN for hydrogen generation and storage
TL;DR: Li et al. as discussed by the authors proposed a porous monolayer boron nitride, named p-BN, based on first-principles calculations, which can exhibit strong adsorption in the visible light region.
Journal ArticleDOI
Functionalised hexagonal boron nitride for energy conversion and storage
Rui Han,Rui Han,Feng Liu,Feng Liu,Xuefei Wang,Minghong Huang,Wenxian Li,Yusuke Yamauchi,Xudong Sun,Zhenguo Huang +9 more
TL;DR: In this paper, the structural and chemical properties of functionalised hexagonal boron nitride (h-BN) materials as well as their energy-related applications are surveyed.
References
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Journal ArticleDOI
Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations
TL;DR: D density functional calculations are used to demonstrate for the first time that porosity such as evidenced in recently synthesized porous graphene opens a band gap, uncovering new potential for the practical application of porous graphene in nanoelectronics and clean energy.
Journal ArticleDOI
Two-dimensional carbon nanostructures: Fundamental properties, synthesis, characterization, and potential applications
Yihong Wu,Ting Yu,Zexiang Shen +2 more
TL;DR: In this article, the authors reviewed the recent progress in this field by extending the scope to various types of two-dimensional carbon nanostructures including graphene and free-standing carbon nanowalls/nanosheets.
Journal ArticleDOI
Energy-gap modulation of BN ribbons by transverse electric fields: First-principles calculations
Zhuhua Zhang,Wanlin Guo +1 more
TL;DR: In this article, the authors showed that the gap of BN nanoribbons with zigzag or armchair edges can be significantly reduced by a transverse electric field and be completely closed at a critical field which decreases with increasing ribbon width.
Journal ArticleDOI
Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties
Veronica Barone,Juan E. Peralta +1 more
TL;DR: It is shown that the high spin state, with a magnetic moment of 1 muB at each edge atom, presents a rich spectrum of electronic behaviors as it can be controlled by applying an external electric field in order to obtain metallic <--> semiconducting <--> half-metallic transitions.
Journal ArticleDOI
Helium Separation Using Porous Graphene Membranes
TL;DR: In this article, the role of quantum and classical transmission effects as a function of temperature is investigated in a recently synthesized porous graphene structure to He, Ne, and CH4 using MP2/cc-pVTZ potential energy surfaces.
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