Journal ArticleDOI
Electronic Structures of Porous Graphene, BN, and BC2N Sheets with One- and Two-Hydrogen Passivations from First Principles
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
Porous graphenes: two-dimensional polymer synthesis with atomic precision
Marco Bieri,Matthias Treier,Jinming Cai,Kamel Aït-Mansour,Pascal Ruffieux,Oliver Gröning,Pierangelo Gröning,Marcel Kastler,Ralph Rieger,Xinliang Feng,Klaus Müllen,Roman Fasel,Roman Fasel +12 more
TL;DR: By surface-assisted coupling of specifically designed molecular building blocks, the fabrication of regular two-dimensional polyphenylene networks with single-atom wide pores and sub-nanometer periodicity is demonstrated.
Journal ArticleDOI
First-principles study of two- and one-dimensional honeycomb structures of boron nitride
TL;DR: In this article, the authors presented a systematic study of two-and one-dimensional honeycomb structures of boron nitride (BN) using first-principles plane-wave method.
Journal ArticleDOI
Light-harvesting conjugated microporous polymers: rapid and highly efficient flow of light energy with a porous polyphenylene framework as antenna.
TL;DR: The synthesis and functions of a polyphenylene-based conjugated microporous polymer (PP-CMP), recently designed and synthesized by Suzuki polycondensation reaction, are described, which demonstrates the usefulness of CMPs in the exploration of pi-electronic functions, in addition to their gas adsorption properties thus far reported.
Journal ArticleDOI
Structure of chemically derived mono- and few-atomic-layer boron nitride sheets
TL;DR: In this paper, a chemical-solution-derived method was used to determine the number of layers and stacking orientation of a hexagonal boron nitride sheet by using high-resolution transmission electron microscopy and electron-energy-loss spectrometry.
Journal ArticleDOI
Selective sputtering and atomic resolution imaging of atomically thin boron nitride membranes.
TL;DR: The observation of clean single-layer membranes shows that hexagonal boron nitride is a further material (in addition to graphene) that can exist in a quasi-two-dimensional allotrope without the need for a substrate.
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