Effects of Edge Oxidation on the Structural, Electronic, and Magnetic Properties of Zigzag Boron Nitride Nanoribbons

Krepel, Dana; Hod, Oded

doi:10.1021/ct400882q

Cited by 33 publications

(38 citation statements)

References 53 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%

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%

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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“…70,71 He finds that the nZGNR-(m,m)SWCNTs are ferromagnetic spin semiconductors. Moreover, heretofore, the edge termination and passivation of n-ZBNRNs have been done via atoms or functional groups, [43][44][45][46][47] for example, Wang et al have reported that functional group -C 2 H passivation can significantly reduce the BNNRs's band gaps. Moreover, heretofore, the edge termination and passivation of n-ZBNRNs have been done via atoms or functional groups, [43][44][45][46][47] for example, Wang et al have reported that functional group -C 2 H passivation can significantly reduce the BNNRs's band gaps.…”

Section: Introductionmentioning

confidence: 99%

“…Moreover, heretofore, the edge termination and passivation of n-ZBNRNs have been done via atoms or functional groups, [43][44][45][46][47] for example, Wang et al have reported that functional group -C 2 H passivation can significantly reduce the BNNRs's band gaps. 44 Zeng et al have studied the edge fluorination effects on the electronic structures and transport properties of BNNRs. 44 Zeng et al have studied the edge fluorination effects on the electronic structures and transport properties of BNNRs.…”

Section: Introductionmentioning

confidence: 99%

Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

Lou

2015

Phys. Chem. Chem. Phys.

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Two different kinds of SWCNT functionalized zigzag edge BN nanoribbons with n chains (n-ZBNNRs), namely, (a) B-edge functionalized by (m,m)SWCNT and N-edge modified with H (nZBNNR-B-(m,m)SWCNTs); and (b) the B-edge modified with H and the N-edge functionalized by (m,m)SWCNT (nZBNNR-N-(m,m)SWCNTs), have been predicted. Amazingly, we find that unlike the semiconducting and nonmagnetic H-modified n-ZBNNRs, the nZBNNR-B-(m,m)SWCNTs are intrinsic ferromagnetic metals, regardless of ribbon widths n and tube diameters (m,m). At a given (m,m), their local magnetic moments, at first, exhibit oscillation with increasing n, whereas when n is larger than 5, they are independent of n. In contrast, unlike the metallic and nonmagnetic (m,m)SWCNTs, the nZBNNR-N-(m,m)SWCNTs are ferromagnetic intrinsic spin-semiconductors with direct band gaps, regardless of n and (m,m). Their local magnetic moments and band gaps are independent of n and (m,m). The DFT calculations reveal that the process of SWCNT functionalization of the n-ZBNNRs does not need any activation energy. Moreover, the formation energies of the SWCNT functionalized n-ZBNNRs are always less than zero. Therefore, the SWCNT functionalized n-ZBNNRs are not only stable, but can also be spontaneously formed. Furthermore, compared with n-ZBNNRs, the SWCNT functionalized n-ZBNNRs show significant improvements in their thermal and mechanical stabilities. Thus, (m,m)SWCNT functionalization of n-ZBNNRs may open new routes toward practical nanoelectronic and optoelectronic as well as spintronic devices based on BNC-based materials.

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“…Therefore, we adopt the approach used in Refs. [6,39,[48][49][50][51][52] where one defines a zero-temperature Gibbs free energy of formation G  for a h-BNQD as follows:…”

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confidence: 99%

Edge Chemistry Effects on the Structural, Electronic, and Electric Response Properties of Boron Nitride Quantum Dots

2014

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The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable energetic stabilization of h-BNQDs as well as a reduction of their electronic gap with respect to their hydrogenated counterparts. The application of an external in-plane electric field leads to a monotonous decrease of the gap. When compared to their edge-hydrogenated counterparts, significantly lower field intensities are required to achieve full gap closure of the zigzag edge hydroxylated h-BNQDs. These results indicate that edge chemistry may provide a viable route for the design of stable and robust electronic devices based on nanoscale hexagonal boron-nitride systems.

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Effects of Edge Oxidation on the Structural, Electronic, and Magnetic Properties of Zigzag Boron Nitride Nanoribbons

Cited by 33 publications

References 53 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

Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

Edge Chemistry Effects on the Structural, Electronic, and Electric Response Properties of Boron Nitride Quantum Dots

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