g-B3N3C: a novel two-dimensional graphite-like material

Li, Jinyun; Gao, Daqiang; Niu, Xiaoning; Si, Mingsu; Xue, Desheng

doi:10.1186/1556-276x-7-624

Cited by 6 publications

(4 citation statements)

References 33 publications

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“…The perturbation of Dirac cone was also observed previously in F-, Ge-, Li-and K-intercalated graphene on SiC [48][49][50]. However, some moment is found to be distributed evenly in the interstitial regions among C atoms, which is also the case for g-B 3 N 3 C nanosheet; graphite like material [51]. This indicates that the magnetic moment distributed over the interstitial regions is crucial and should be considered for counting the total magnetic moment.…”

Section: Table-isupporting

confidence: 76%

Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

Thakur

Kashyap

Taya

et al. 2017

Journal of Magnetism and Magnetic Materials

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First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of magnetism has been identified via interaction of 3d-states of embedded trnasition metal atom with p-states of inequivalent C atoms present in the vicinity of embedding site. Band structure analysis has been performed to address the semiconducting behavior of graphene in minority spin channel on embedding V/Nb atom. The isosurface plots also confirm the magnetic nature of present nanosystems. Our results reveal that these nanosystems have potential for futuristic applications such as spintronics, energy resources and high frequency transistors.A truly two-dimensional honeycomb structure of carbons atoms is famous as "Graphene", which can be exfoliated from graphite in the form of one-atom thick monolayer [1]. Right from its discovery, graphene is considered as excellent candidate for several fundamental and technological interests in view of various properties such as scalability, chemical stability, ballistic transport at room temperature [2][3][4], high mobility of charge carriers [5] and high elasticity [6]. Additionally, a weak spin-orbit interaction among carbon atoms leads to a long spin relaxation length on the surface of graphene [7]. Hence, graphene is a potential substrate to use in spintronic devices, recording media, magnetic inks, spin qubits, spin valves and nanomagnetic magnetism [8][9].However, in spite of huge varieties of its novel applications, the use of graphene is rather limited due to its zero band gap [10][11]. Presently, many research efforts are directed towards inducing and fine tuning of band gap in graphene [12][13] and developing various approaches to effectively induce and manipulate the magnetic states in it which are crucial for its use in nanoscale devices [14][15][16]. Regarding magnetism, a lot of attentions were focused on the production of magnetic carbon from different routes like chemical vapour deposition [17-18], ion bombardment [19-20], nanofoam [21], ion implantation [22] etc. Spin polarized density functional theory (DFT) calculations of magnetic properties of the vacancies and vacancy hydrogen complexes of graphite [23] showed that these defects lead to a macroscopic magnetic signal as also observed in experiments [24]. Firstly, Lehtinen et al [25] reported on vacancies in graphene nanosheets and analyzed the role of adatoms in diffusion over surfaces to generate a magnetic moment of ~ 0.5 µ B on graphene. Experimental [26-27] and theoretical [28-29] investigations demonstrated that the most preferred way to incorporate transition metals (TMs) impurities in graphene is to attach them to vacancies. Recently, Gan et al [30] using high resolution transmission electron microscopy (HRTEM) observed substitutional Au and Pt atoms in graphene nanosheets increases the potential of graphene in spintronic applications. Wang et al [31] also found ...

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Section: Table-isupporting

confidence: 76%

Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

Thakur

Kashyap

Taya

et al. 2017

Journal of Magnetism and Magnetic Materials

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“…There have been much excellent results for graphene, graphyne, and other 2D materials , as anode materials in LIBs by the similar method. In order to test the accuracy of the method used in this paper, we will first study about graphene and one Li-adsorbed graphene.…”

Section: Methodsmentioning

confidence: 99%

Strain-Enhanced Li Storage and Diffusion on the Graphyne as the Anode Material in the Li-Ion Battery

et al. 2018

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The density functional theory is used to study the effect of the external biaxial strain on the adsorption and diffusion of Li on the graphyne as an anode material in the Li-ion battery (LIB). The increasing adsorption energy of Li on graphyne appears with the larger external biaxial strain. The Li capacity of the Li6C6 configuration for graphyne reaches 2233 mA h/g under the 12% strain, which is six times that of graphite (372 mA h/g) and two times that of graphyne without strain (1117 mA h/g). The average open-circuit voltage is 0.50 V, which is about 0.14 eV lowered by the 12% strain and is ideal for LIBs. Li on the graphyne can diffuse easier under the 12% strain than that without strain. Furthermore, the diffusion coefficient for Li on the multilayer graphyne under the 12% strain at 300 K is fivefold of the value without strain. Excellent performances of Li capacity and Li diffusion make graphyne under the 12% strain a promising anode material for LIBs.

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“…This is because only s or p electrons contributing to the magnetic signal in layered h-BN directly challenges the conventional condensed magnetic phases of 3d or 4f transition metals. At present, a number of factors are thought to possibly give rise to the magnetic state in h-BN systems: defects in the atomic network, [24][25][26][27][28][29] ferromagnetic substrates induced magnetism, [30][31][32] and bared edge localized states. [33][34][35] Among these factors the defect-mediated mechanism appears to be a difficult one because negatively curved regions can hardly be found in layered h-BN, which is not the focus of this paper.…”

Section: Introductionmentioning

confidence: 99%

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

Gao

Yang

et al. 2014

The Journal of Chemical Physics

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Understanding the mechanism of ferromagnetism in hexagonal boron nitride nanosheets, which possess only s and p electrons in comparison with normal ferromagnets based on localized d or f electrons, is a current challenge. In this work, we report an experimental finding that the ferromagnetic coupling is an intrinsic property of hexagonal boron nitride nanosheets, which has never been reported before. Moreover, we further confirm it from ab initio calculations. We show that the measured ferromagnetism should be attributed to the localized π states at edges, where the electron-electron interaction plays the role in this ferromagnetic ordering. More importantly, we demonstrate such edge-induced ferromagnetism causes a high Curie temperature well above room temperature. Our systematical work, including experimental measurements and theoretical confirmation, proves that such unusual room temperature ferromagnetism in hexagonal boron nitride nanosheets is edge-dependent, similar to widely reported graphene-based materials. It is believed that this work will open new perspectives for hexagonal boron nitride spintronic devices.

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g-B3N3C: a novel two-dimensional graphite-like material

Cited by 6 publications

References 33 publications

Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

Structure stability and magnetism in graphene impurity complexes with embedded V and Nb atoms

Strain-Enhanced Li Storage and Diffusion on the Graphyne as the Anode Material in the Li-Ion Battery

Intrinsic ferromagnetism in hexagonal boron nitride nanosheets

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