Our second paper of 2018 “Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties” has just been accepted for publication in Nanoscale, published by the Royal Society of Chemistry.
In this work we investigate two-dimensional structures of hydrogenated borophene, called borophene hydride, which have been produced in recent experiments. We conducted extensive first-principles calculations to explore mechanical, electronic, optical and heat conduction properties of this novel material. The mechanical response of borophene hydride was found to be anisotropic with an elastic modulus of 131 N/m and a tensile strength of 19.9 N/m along the armchair direction. We also show that by applying mechanical loading the electronic character of borophene hydride can be altered from metallic to direct band-gap semiconductor, very appealing for application in nanoelectronics. The absorption edge of the imaginary part of the dielectric function is predicted to be in the visible range for parallel polarized light. Finally, we estimate room temperature thermal conductivities of 335 W/m-K and 293 W/m-K along zigzag and armchair directions, respectively. Our study confirms that borophene hydride presents an outstanding combination of mechanical, electronic, optical and thermal conduction properties, promising for the design of novel nanodevices.
The manuscript is a product of our ongoing collaboration with Dr. Bohayra Mortazavi and Prof. Timon Rabczuk at Bauhaus-Universität Weimar.
The accepted paper is available here.