ID: 1911.07464

Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity

November 18, 2019

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Peculiar bonding associated with atomic doping and hidden honeycombs in borophene

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Chi-Cheng Lee, Baojie Feng, Marie D'angelo, Ryu Yukawa, Ro-Ya Liu, Takahiro Kondo, Hiroshi Kumigashira, ... , Ozaki Taisuke
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Engineering atomic-scale structures allows great manipulation of physical properties and chemical processes for advanced technology. We show that the B atoms deployed at the centers of honeycombs in boron sheets, borophene, behave as nearly perfect electron donors for filling the graphitic $\sigma$ bonding states without forming additional in-plane bonds by first-principles calculations. The dilute electron density distribution owing to the weak bonding surrounding the center...

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Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties

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Bohayra Mortazavi, Meysam Makaremi, Masoud Shahrokhi, Mostafa Raeisi, Chandra Veer Singh, ... , Pereira Luiz Felipe C
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Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we conducted extensive first-principles calculations to explore the mechanical, thermal conduction, electronic and optical responses of borophene hydride. The mechanical response of borophene hydride was found to be anisotropic in which it can yield...

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Review of borophene and its potential applications

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Zhi-Qiang Wang, Tie-Yu Lü, Hui-Qiong Wang, ... , Zheng Jin-Cheng
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Since two-dimensional boron sheet (borophene) synthesized on Ag substrates in 2015, research on borophene has grown fast in the fields of condensed matter physics, chemistry, material science, and nanotechnology. Due to the unique physical and chemical properties, borophene has various potential applications. In this review, we summarize the progress on borophene with a particular emphasis on the recent advances. First, we introduce the phases of borophene by experimental syn...

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A review of thermal transport and electronic properties of borophene

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Dengfeng Li, Ying Chen, Jia He, Qiqi Tang, ... , Ding Guangqian
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In recent years, two-dimensional boron sheets (borophene) have been experimentally synthesized and theoretically observed as promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of some notable electronic properties of borophene, including the superconductivity and topological characters. We then mainly review the basic approaches, thermal transport, as well as the mechanical properties of borophene with different conf...

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

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Zhi-Qiang Wang, Tie-Yu Lü, Hui-Qiong Wang, ... , Zheng Jin-Cheng
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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, t...

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The Ideal Tensile Strength and Phonon Instability of Borophene

February 1, 2016

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Haifeng Wang, Qingfang Li, Yan Gao, F. Miao, ... , Wan X. G.
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Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We performed first-principle calculations to investigate the mechanical properties of the monolayer borophene, including ideal tensile strength and critical strain. It was found that monolayer borophene can withstand stress up to 20.26 N/m and 12.98 N...

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Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

September 10, 2013

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Xiang-Feng Zhou, Xiao Dong, Artem R. Oganov, Qiang Zhu, ... , Wang Hui-Tian
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It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on ab initio evolutionary structure search, novel 2D boron structure with non-zero thickness, which is considerably, by 50 meV/atom lower in energy than the recently proposed alpha-sheet structure and its analogues. In particular, this phase is identified for...

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Electronic, optical, and thermodynamic properties of borophene from first-principle calculations

January 2, 2016

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Bo Peng, Hao Zhang, Hezhu Shao, Yuanfeng Xu, ... , Zhu Heyuan
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Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of borophene by first-principle calculations. The band structure of borophene shows highly anisotropic metallic behaviour. The obtained optical properties of borophene exhibit strong anisotropy as well. The combination of high optical transpar...

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High-temperature multigap superconductivity in two-dimensional metal-borides

December 8, 2021

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Cem Sevik, Mikhail Petrov, ... , Milošević Milorad V.
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Using first-principles calculations in combination with the Eliashberg formalism, we systematically investigated phonon-mediated superconductivity in two-dimensional (2D) metal-boride crystals, consisting of a boron honeycomb network doped by diverse metal elements. Such 2D metal-boride compounds, named MBenes, are chemically exfoliable from single-crystalline layered ternary borides (MAB phases). First, we identified the MBene layers with potential for superconductivity via ...

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Design Principles and Physical Properties of Two-Dimensional Heterostructured Borides

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Alejandro Lopez-Bezanilla
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Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to predict complex covalent heterostructures hosting Dirac states. The applicable guidelines are supported with the analysis of phonon spectra computed with first-principles calculations to demonstrate the physical stability of nanometer-thic...

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