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

TL;DR

Borophene hydride is a newly studied 2D material exhibiting exceptional mechanical strength, tunable electronic properties, high thermal conductivity, and promising optical features, making it suitable for advanced nanodevice applications.

Contribution

This work provides the first comprehensive first-principles analysis of borophene hydride's mechanical, electronic, optical, and thermal properties, revealing its potential for nanoelectronics and nanodevices.

Findings

High elastic modulus and tensile strength along armchair direction

Mechanical loading can switch electronic character from metallic to semiconducting

High thermal conductivities of 335 W/mK and 293 W/mK along zigzag and armchair directions

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.