Structural, electronic, and magnetic properties of 3D metal trioxide and tetraoxide superhalogen cluster-doped monolayer BN

Meng, Jingjing; Li, Dan; Niu, Yuan; Zhao, Hongmin; Liang, Chunjun; He, Zhiqun

doi:10.1016/j.physleta.2016.04.042

Cited by 19 publications

(9 citation statements)

References 34 publications

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“…Magnetism in the BN nanosheets is defined by the 3D transition metal (TM) trioxide and tetraoxide superhalogen cluster doping, coordination modes of C and Ge doping, and atomic sites of the metal ions (Cu, Pt, and Au). [ 137–141 ] It was found that the magnetism was induced by the doping except for Co, TiO 4 , fourfold Ge, fourfold C, and when Pd replaced B within the BN nanosheet. The positions are shown in Figure .…”

Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 99%

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2D III‐Nitride Materials: Properties, Growth, and Applications

et al. 2021

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2D III‐nitride materials have been receiving considerable attention recently due to their excellent physicochemical properties, such as high stability, wide and tunable bandgap, and magnetism. Therefore, 2D III‐nitride materials can be applied in various fields, such as electronic and photoelectric devices, spin‐based devices, and gas detectors. Although the developments of 2D h‐BN materials have been successful, the fabrication of other 2D III‐nitride materials, such as 2D h‐AlN, h‐GaN, and h‐InN, are still far from satisfactory, which limits the practical applications of these materials. In this review, recent advances in the properties, growth methods, and potential applications of 2D III‐nitride materials are summarized. The properties of the 2D III‐nitride materials are mainly obtained by first‐principles calculations because of the difficulties in the growth and characterizations of these materials. The discussion on the growth of 2D III‐nitride materials is focused on 2D h‐BN and h‐AlN, as the developments of 2D h‐GaN and h‐InN are yet to be realized. Therefore, applications have been realized mostly based on the 2D h‐BN materials; however, many potential applications are cited for the entire range of 2D III‐nitride materials. Finally, future research directions and prospects in this field are also discussed.

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Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 99%

Section: Properties Of 2d Iii‐nitride Materialsmentioning

confidence: 99%

2D III‐Nitride Materials: Properties, Growth, and Applications

et al. 2021

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“…Superhalogens can be regarded as ideal dopants, since these clusters possess higher electronegativity, with electron affinity values exceeding those of the halogen atoms. 16,17 Attributed to their strong oxidation nature and high electronegativity, 18 3d metal tri and tetraoxide superhalogen complex-based doped graphene, 19,20 h-BN layer 21 and MoS 2 layer 22 structures present higher stability compared to that of individual TM atom doped graphene, h-BN and MoS 2 monolayer structures. Recently, multilayered graphene structures have also attracted lots of interest, due to the possibility of producing a well-dened band gap by breaking the symmetry between constituent graphene layers.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

et al. 2018

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“…E b can be calculated by using following expression 60 : doped γ-graphynes are enlisted in Table 1; and as evident from binding energy values, all TiO x -γ-graphyne hybrid systems carry negative binding energies, which indicates that TiO x cluster substitution in γ-graphyne is thermodynamically stable. [29][30][31][32]60 Furthermore, binding energy also defines the bonding strength, these two parameters are linked empirically. Stable binding energy defines a stronger bond binding and inert-molecular distance of bonding entities.…”

Section: Resultsmentioning

confidence: 99%

“…Various studies have been carried out on incorporating tri/tetra oxide halogen clusters in monolayer systems. Subjected to the strong oxidation and higher electronegativity, 28 3d metal tri/tetra‐oxide halogen substituted graphene, 29,30 h‐BN 31 and MoS 2 layer 32 systems display stability in comparison to individual 3d metal atom doped systems. With that in mind, we explore and apply this idea on γ‐graphyne by substituting TiO x clusters in monolayer γ‐graphyne.…”

Section: Introductionmentioning

confidence: 99%

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne

Rafique

Osama

Lougou

2022

Intl J of Energy Research

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In this work, density functional theory and molecular dynamics (MD) calculations are performed on TiO x (ie, x = 1-3) doped γ-graphyne to modify its structural, opto-electronic, and spintronic characteristics. Obtained negative binding energies (E b ) values and MD calculations suggest that TiO x substitution in γ-graphyne is thermodynamically stable. Furthermore, the direction of charge transfer occurs from TiO 1(2) clusters to the γ-graphyne, whereas in case of TiO 3 , γ-graphyne lends its charge carriers to impurity cluster. TiO 2(3) cluster doping converts nonmagnetic γ-graphyne to a magnetic material having $2.00 μ B magnetic moment. TiO doped γ-graphyne displays nonmagnetic narrow band indirect semiconductor behavior at M-point with $1.0 eV band gap.Since TiO 2(3) cluster doped γ-graphynes carried magnetic behavior, hence displayed spin polarized band structures. During spin down band, TiO 2 doped γ-graphyne carries $0.7 eV band gap having n-type dopant nature. Similarly, during spin up channel, TiO 3 doped γ-graphyne carries $0.9 eV direct band gap semiconductor behavior. Blue shift appears in absorption and extinction coefficient plots after TiO x substitution in γ-graphyne. Likewise, static reflectivity and refractive index parameters are improved having maximum of 0.65 and 8 peak intensities, respectively. Our obtained results suggest a viable way forward for making functional hybrid γ-graphynes to be used in opto-electronic and spintronic device applications.

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Structural, electronic, and magnetic properties of 3D metal trioxide and tetraoxide superhalogen cluster-doped monolayer BN

Cited by 19 publications

References 34 publications

2D III‐Nitride Materials: Properties, Growth, and Applications

2D III‐Nitride Materials: Properties, Growth, and Applications

First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne

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Structural, electronic, and magnetic properties of 3D metal trioxide and tetraoxide superhalogen cluster-doped monolayer BN

Cited by 19 publications

References 34 publications

2D III‐Nitride Materials: Properties, Growth, and Applications

2D III‐Nitride Materials: Properties, Growth, and Applications

First-principles investigations of manganese oxide (MnOx) complex-sandwiched bilayer graphene systems

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO x doped monatomic γ‐graphyne

Contact Info

Product

Resources

About

First-principles investigations of manganese oxide (MnO_x) complex-sandwiched bilayer graphene systems

Density functional theory and ab‐initio molecular dynamics calculations on the opto‐electronic, spintronic, and energies of pure and TiO _x doped monatomic γ‐graphyne