Electronic and magnetic properties of pristine and hydrogenated borophene nanoribbons

Meng, Fanwei; Chen, Xiangnan; Sun, Songsong; He, Jian

doi:10.1016/j.physe.2017.04.014

Cited by 71 publications

(34 citation statements)

References 62 publications

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“…It is seen that the values of Eb are positive for both LE-BNRs and ZZ-BNRs, indicating that these nanoribbon derivatives are energetically stable, which is in a good agreement with the recent work. 43 To confirm the calculation results of Eb, we also consider the edge energy (Eedge), which is defined as Eedge = (EBNR -nEB)/L, where EBNR is the total energy of the BNR, L is the length of the ribbon along the periodic direction, EB is the total energy per atom in 2D borophene, and n is the total number of atoms. As shown in Table 1, the calculated values of Eedge have the following sequence: 0 < LE BNRs < LE H-BNRs < LE F-BNRs and 0 < ZZ F-BNRs < ZZ H-BNRs, confirming the stability of BNRs.…”

Section: Resultsmentioning

confidence: 98%

Exploring the charge localization and band gap opening of borophene: a first-principles study

et al. 2018

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Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene. This unique feature of borophene implies new routes for charge delocalization and band gap opening. Herein, using first-principles calculations, we explore the routes to localize the carriers and open the band gap of borophene via chemical functionalization, ribbon construction, and defect engineering. The metallicity of borophene is found to be remarkably robust against H- and F-functionalization and the presence of vacancies. Interestingly, a strong odd-even oscillation of the electronic structure with width is revealed for H-functionalized borophene nanoribbons, while an ultra-high work function (∼7.83 eV) is found for the F-functionalized borophene due to its strong charge transfer to the atomic adsorbates.

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Section: Resultsmentioning

confidence: 98%

Exploring the charge localization and band gap opening of borophene: a first-principles study

et al. 2018

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“…Two-dimensional (2D) boron sheet (borophene) was synthesized on a silver substrate under ultrahigh-vacuum 1 and has attracted much attention [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19] . Difference from graphene which is an isotropic material, borophene shows high anisotropy due to the different arrangements of B atoms along the a and b direction.…”

Section: Introductionmentioning

confidence: 99%

New crystal structure prediction of fully hydrogenated borophene by first principles calculations

Wang

Lü

Wang

et al. 2017

Sci Rep

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New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new borophane conformers with much lower total-energy. The most stable one, washboard-like borophane (W-borophane), has energy about 113.41 meV/atom lower than C-borophane. In order to explain the relative stability of different borophane conformers, the atom configuration, density of states, charge transfer, charge density distribution and defect formation energy of B-H dimer have been calculated. The results show that the charge transfer from B atoms to H atoms is crucial for the stability of borophane. In different borophane conformers, the bonding characteristics between B and H atoms are similar, but the B-B bonds in W-borophane are much stronger than that in C-borophane or other structures. In addition, we examined the dynamical stability of borophane conformers by phonon dispersions and found that the four new conformers are all dynamically stable. Finally the mechanical properties of borophane conformers along an arbitrary direction have been discussed. W-borophane possesses unique electronic structure (Dirac cone), good stability and superior mechanical properties. W-borophane has broad perspective for nano electronic device.

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“…Electronic, magnetic, and optical properties of triangular boron sheets were recently investigated by DFT calculations [12,13]. 2D boron sheets were theoretically predicted to exhibit a superconductivity [14].…”

Section: Introductionmentioning

confidence: 99%

Mechanical properties of borophene films: a reactive molecular dynamics investigation

Le¹,

Mortazavi²,

Rabczuk³

2016

Nanotechnology

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The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy ratios ranging from 0.1-0.15, using molecular dynamics simulations with ReaxFF force field. It is found that the Young's modulus and tensile strength decrease with increasing the temperature. We found that boron sheets exhibit an anisotropic mechanical response due to the different arrangement of atoms along the armchair and zigzag directions. At room temperature, 2D Young's modulus and fracture stress of these five sheets appear in the range 63-136 N m(-1) and 12-19 N m(-1), respectively. In addition, the strains at tensile strength are in the ranges of 9%-14%, 11%-19%, and 10%-16% at 1, 300, and 600 K, respectively. This investigation not only reveals the remarkable stiffness of 2D boron, but establishes relations between the mechanical properties of the boron sheets to the loading direction, temperature and atomic structures.

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Electronic and magnetic properties of pristine and hydrogenated borophene nanoribbons

Cited by 71 publications

References 62 publications

Exploring the charge localization and band gap opening of borophene: a first-principles study

Exploring the charge localization and band gap opening of borophene: a first-principles study

New crystal structure prediction of fully hydrogenated borophene by first principles calculations

Mechanical properties of borophene films: a reactive molecular dynamics investigation

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