Thermoelectric properties of two-dimensional hydrogenated borophene: A first-principles study

We theoretically study electronic and thermoelectric properties of two-dimensional hydrogenated borophene (”boro-phane”). We show that, according to the first-principles calculation, hydrogenated borophene is semimetallic, with two bands meeting at a single point at the Fermi level. The thermoelectric properties evaluated by using the Boltzmann equation with a constant relaxation time approximation (CRTA). At room temperature, we obtain large power factor for electron doping regime. Therefore, appropriate doping to this material can enhance its thermoelectric efficiency.