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

Abstract

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 an elastic modulus of 131 N/m and a high tensile strength of 19.9 N/m along the armchair direction. Notably, it was shown that by applying mechanical loading the metallic electronic character of borophene hydride can be altered to direct band-gap semiconducting, very appealing for the application in nanoelectronics. The absorption edge of the imaginary part of the dielectric function was found to occur in the visible range of light for parallel polarization. Finally, it was estimated that this novel 2D structure at the room temperature can exhibit high thermal conductivities of 335 W/mK and 293 W/mK along zigzag and armchair directions, respectively. Our study confirms that borophene hydride benefits an outstanding combination of interesting mechanical, electronic, optical and thermal conduction properties, promising for the design of novel nanodevices.

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• N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries
• Thermal Conductivity of Suspended Few-Layer MoS2
• Thermal Transport in MoS${}_2$ from Molecular Dynamics using Different Empirical Potentials
• Tuning electronic and optical properties of free-standing Sn2Bi monolayer stabilized by hydrogenation
• First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks
• Absence of sizable superconductivity in hydrogen boride: A first principles study
• Molecular Dynamics Simulations for Anisotropic Thermal Conductivity of Borophene