Electronic properties and relative stabilities of heterogeneous edge-decorated zigzag boron nitride nanoribbons

Li, L.L.; Yu, Xiao; Yang, Xiaojing; Zhang, X.H.; Xu, Xuewen; Jin, Peng; Zhao, Jianling; Wang, X.X.; Tang, Chengchun

doi:10.1016/j.jallcom.2015.07.100

Cited by 8 publications

(4 citation statements)

References 29 publications

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“…46 Numerous other computational studies have predicted stable molecular edge structures and the corresponding electronic properties for h-BN systems. 42,[47][48][49][50][51][52][53][54][55] Furthermore, several edge structures have been proposed as catalytically active sites for the selective ODH of alkanes to alkenes. [31][32][33]35 Arunachalam et.…”

Section: Introductionmentioning

confidence: 99%

“…Density-functional theory (DFT) calculations by Lopez-Bezanilla et al suggested that armchair edges are favorable, with B–OH and N–OH functional groups stabilized through a hydrogen-bonding network . Numerous other computational studies have predicted stable molecular edge structures and the corresponding electronic properties for h -BN systems. ,− Furthermore, several edge structures have been proposed as catalytically active sites for the selective ODH of alkanes to alkenes. − , Arunachalam et al used one-dimensional (1D) direct excitation 1 H and 11 B solid-state NMR (SSNMR) experiments to characterize h -BNNS. They suggested that both N–H and B–OH edge termination occurs, however, their 1D NMR spectra do not provide definitive evidence for N–H and B–OH edge terminations .…”

Section: Introductionmentioning

confidence: 99%

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Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

et al. 2020

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Hexagonal boron nitride nanosheets (h-BNNS), the isoelectronic analog to graphene, have received interest over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity, and low cost. The functional groups that terminate boron and nitrogen zigzag and/or armchair edges directly affect their chemical, physical, and electronic properties. However, an understanding of the molecular edge termination present in h-BNNS is lacking. Here, high-resolution magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy, and plane-wave density-functional theory (DFT) calculations are used to determine the molecular edge termination in exfoliated h-BNNS. 1H → 11B crosspolarization MAS (CPMAS) SSNMR spectra of h-BNNS revealed multiple hydroxyl/oxygen coordinated boron edge sites that were not detectable in direct excitation experiments. A dynamic nuclear polarization (DNP)-enhanced 1H → 15N CPMAS spectrum of h-BNNS displayed four distinct 15N resonances while a 2D 1H{14N} dipolar-HMQC spectrum acquired with fast MAS revealed three distinct 14N environments. Plane-wave DFT calculations were used to construct model edge structures and predict the corresponding 11B, 14N and 15N SSNMR spectra. Comparison of the experimental and predicted SSNMR spectra confirms that zigzag and armchair edges with both amine and boron hydroxide/oxide termination are present. The detailed characterization of h-BNNS molecular edge termination will prove useful for many material science applications. The techniques outlined here should also be applicable to understand the molecular edge terminations in other 2D materials.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

et al. 2020

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“…Consequently, continuous efforts have been made to open the band gap of graphene. [ 4,5 ] In the meantime, a class of graphene‐like 2D materials, such as boron nitride, [ 6 ] tungsten disulfide, [ 7–9 ] molybdenum disulfide (MoS 2 ), [ 10,11 ] and MXenes [ 12,13 ] have been successfully synthesized in experiments.…”

Section: Introductionmentioning

confidence: 99%

The Strain and Electric Field Effects on the Electronic and Optical Properties of Armchair MoSSe/WSSe Superlattice Nanoribbon: A First‐Principles Study

Guo

Sun

et al. 2020

Physica Status Solidi (b)

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The electronic and optical properties of armchair Janus MoSSe/WSSe superlattice nanoribbons (A‐JSLNRs) under strain and electric field are studied by first‐principles calculations. The bandgap of A‐JSLNRs can be dramatically modulated by axial strain and transverse electric field. The optical absorption edge shows an obvious red‐shift trend with the increasing strain, and the absorption peak for the visible light will be enhanced significantly as strain decreases from 8% to −8%. The general rule for the change of the bandgap and the optical absorption tuned by strain is explained well according to the different changes of near‐band‐edge states. Moreover, the transverse electric field will induce a semiconductor–metal transition to the A‐JSLNRs. Based on the results, the electronic bandgap and optical properties of A‐JSLNRs shows sensitivity to the applied strain and external electric field, which can be used to effectively tune the properties of A‐JSLNRs to make them suitable for optoelectronic applications.

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Section: Introductionmentioning

confidence: 99%

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Dorn¹,

Ryan²,

Kim³

et al. 2019

Preprint

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Hexagonal boron nitride nanosheets (h-BNNS), the isoelectric analog to graphene, have received much attention over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity and low cost. The molecular functional groups that terminate boron and nitrogen zigzag and/or armchair edges directly affect their chemical, physical and electronic properties. However, an understanding of the exact molecular edge termination present in h-BNNS is lacking. Here, high-resolution magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy and plane-wave density-functional theory (DFT) calculations are used to determine the exact molecular edge termination in exfoliated h-BNNS. 1H→11B cross-polarization MAS (CPMAS) SSNMR spectra of h-BNNS revealed multiple hydroxyl/oxygen coordinate boron edge sites that were not detectable in direct excitation experiments. A dynamic nuclear polarization (DNP)-enhanced 1H→15N CPMAS spectrum of h-BNNS displayed four distinct 15N resonances while a 2D 1H{14N} dipolar-HMQC spectrum revealed three distinct 14N environments. Plane-wave DFT calculations were used to construct model edge structures and predict the corresponding 11B, 14N and 15N SSNMR spectra. Comparison of the experimental and predicted SSNMR spectra confirms that zigzag and armchair edges with both amine and boron hydroxide/oxide termination are present. The detailed characterization of h-BNNS molecular edge termination will provide usefulness for many material science applications and the techniques outlined here should be applicable to comprehensively understand the molecular edge terminations in other 2D materials.

show abstract

Electronic properties and relative stabilities of heterogeneous edge-decorated zigzag boron nitride nanoribbons

Cited by 8 publications

References 29 publications

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

The Strain and Electric Field Effects on the Electronic and Optical Properties of Armchair MoSSe/WSSe Superlattice Nanoribbon: A First‐Principles Study

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

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