Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Choudhuri, Indrani; Pathak, Biswarup

doi:10.1002/cphc.201700759

Cited by 10 publications

(8 citation statements)

References 95 publications

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“…As analyzed earlier, the monolayer of graphene and hBN is zero band gap semimetal and insulator (4.64 eV band gap), respectively (Figure S2, Supporting Information), whereas G/ hBN at an interlayer distance of 3.32 Å shows similar electron density distribution as of graphene (Figure 2a) with a band gap of 0.03 eV which is in good agreement with the previous report. 74,75 The electrochemical properties such as voltage and specific storage capacity are the important characteristics to determine the suitability of a working battery and to analyze these two characteristics, we should know upto which extent of the adsorbed/intercalated ions, the considered electrode is stable. Therefore, we first investigate the total number of AlCl 4 which are stable in the G/hBN heterostructure, and for this, we have considered a 6 × 6 × 1 supercell involving AlCl 4 binding in a step by step manner.…”

Section: Computational Detailsmentioning

confidence: 99%

Graphene/hBN Heterostructures as High-Capacity Cathodes with High Voltage for Next-Generation Aluminum Batteries

et al. 2019

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The field of Al batteries immensely demands the development of highly efficient cathode materials which can provide large storage capacities along with maintaining a constant high voltage. In this work, using the firstprinciples calculations, we have proposed the graphene/hexagonal boron nitride heterostructure (G/hBN) as a suitable cathode material for Al batteries. We have systematically investigated the binding, electronic, and electrochemical properties for the AlCl 4 -adsorbed/intercalated G/hBN heterostructure in various possibilities, and a necessary comparison has also been executed with the pristine monolayer of graphene and hBN. It is observed that the binding strength of AlCl 4 has significantly improved on the outer surfaces of graphene and hBN and in interlayer spaces of the G/hBN heterostructure compared to monolayer hBN, besides maintaining a similar strong binding as that of monolayer graphene. The lower diffusion barrier (0.01 eV) ensures a faster charge/discharge rate in the G/hBN heterostructure as the Al battery cathode. On systematically observing the incorporation of AlCl 4 in G/hBN through the voltage profile study, it is determined that the G/hBN heterostructure can deliver both a high voltage of 2.14 V as well as a high storage capacity of 183 mA h/g, whereas monolayers of graphene and hBN are either good at delivering higher storage capacity or better net voltage. All of these results motivate us toward the usage of the G/hBN heterostructure as the potential cathode material for the Al battery and provide valuable insights into the exploration of other 2D heterostructures for the highly efficient Al batteries.

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Section: Computational Detailsmentioning

confidence: 99%

Graphene/hBN Heterostructures as High-Capacity Cathodes with High Voltage for Next-Generation Aluminum Batteries

et al. 2019

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“…Magnetism in C‐doped boron nitride materials has been already reported for nanoflakes, [ 13,14 ] nanoribbon, [ 15–18 ] nanotubes, [ 18–22 ] and sheets. [ 18,23–27 ] On the other hands, although the presence of carbon in BN was shown to have a major impact on the transport properties of nanoribbons and nanotubes, [ 28 ] there are no clear evidences for spin‐dependant transport. Zhao et al.…”

Section: Introductionmentioning

confidence: 99%

“…[5] Such interest for organic triangulene is to build 2D sheets. [18,[23][24][25][26][27] On the other hands, although the presence of carbon in BN was shown to have a major impact on the transport properties of nanoribbons and nanotubes, [28] there are no clear evidences for spin-dependant transport. Zhao et al partly explained this behavior by showing that coupling between local magnetic moments increases as the separation between C dopant decreases, to a point (around 0.6 nm) where the exchange coupling is sufficiently important to convert the long-range ferromagnetic state into an antiferromagnetic.…”

Section: Introductionmentioning

confidence: 99%

Collective Magnetism in 2D Polymer Made of C‐Doped Triangular Boron Nitride Nanoflakes

Anindya

Rochefort

2021

Advcd Theory and Sims

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The electronic and magnetic properties of 2D polymer built from triangular boron nitride monomers (tBN) doped with C atom are investigated with first‐principles DFT calculations. Polymers made of pure tBN are insulators as pristine h‐BN, but substituting the central B(N) by C atom in tBN(NB) spontaneously leads to the creation of a spin‐polarized ground state polymer. Moreover, the ground state of C‐doped polymer is an open‐shell semiconductor in which both Dirac and flat bands coexist nearby Fermi level while the nearest excited state is a closed‐shell semi‐metal where the Dirac cone crossed Fermi level. The triangular shape of the monomer, the nature of atomic substitution, and the relative position of C‐dopant among the 2D polymer are contributing to create a strong collective magnetism in conjunction with a significant orbital overlap between C‐dopants separated by 1.0 nm. This collective magnetism is totally suppressed in (CtBN‐CtNB) copolymer arrangement, where the material shows a semiconducting gap with no spin‐polarization and strongly localized states around Fermi level. The results predict a 2D material with long range metal free magnetic ordering, in conjunction with high carrier mobilities from Dirac bands and anisotropic shapes of topological states, that opens the door for 2D organic spintronic applications.

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“…At the same time, carbon nitride frameworks, organometallic sheets, ,− metal organic frameworks (MOF), − MXenes, − covalent organic frameworks (COF), , metal chalcogenides, − and many main group based 2D systems are equally popular and drawing the attention of the scientific community, due to their tremendous electronic and optoelectronic properties. Metal incorporated and hole induced main group based layered materials show a great potential to design and synthesize a new class of low-dimensional materials with intrinsic room temperature ferromagnetism and half-metallicity. − ,− …”

Section: Introduction To Spintronicsmentioning

confidence: 99%

Recent Advances in Graphene-like 2D Materials for Spintronics Applications

2019

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For the progressive development of spintronics as the next generation information technology source, it is essential to look for materials with high abundance, long spin lifetime, easy manipulation of spin current, and temperature/strain resistivity of spin properties. In this respect, the main group based two-dimensional (2D) semiconductors are systems of immense research interest in the field of spintronic devices for their novel characteristics and notable application in spintronics nanotechnology. The discovery of graphene set off the journey of 2D materials, and many of them have been identified as potential candidates for spintronics applications owing to their extraordinary properties and atomically thin structures. Since the last few decades, several theoretical and experimental reports agreed with the novel chemistry between 2D materials and nanoscale spintronic devices. This review highlights the most progressive and important theoretical and experimental studies of main group based 2D spintronics reported until present which have contributed to inspiring new spintronic devices and have given direction for further development. We have systematically discussed the main group based 2D spintronic materials in the two categories of metal incorporated and metal-free systems. Besides, vital focus is given to the useful theoretical techniques for spintronics studies and suitable designing of spintronic materials and devices. We have also briefly discussed the past, present, and future perspective of spintronic devices.

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Ferromagnetism and Half‐Metallicity in a High‐Band‐Gap Hexagonal Boron Nitride System

Cited by 10 publications

References 95 publications

Graphene/hBN Heterostructures as High-Capacity Cathodes with High Voltage for Next-Generation Aluminum Batteries

Graphene/hBN Heterostructures as High-Capacity Cathodes with High Voltage for Next-Generation Aluminum Batteries

Collective Magnetism in 2D Polymer Made of C‐Doped Triangular Boron Nitride Nanoflakes

Recent Advances in Graphene-like 2D Materials for Spintronics Applications

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