Ab Initio Calculations of Ideal Strength and Electronic Property of Hydrogenated-Biphenylene Monolayer

In this study, we examine the mechanical and electronic properties of the hydrogenated-biphenylene (HB) monolayer using Ab initio calculations. We find that the HB monolayer has anisotropic mechanical properties. The Young’s modulus of the HB monolayer is 222.73 (N/m) and 155 (N/m) along the x and y directions, respectively. The ideal strength of the HB monolayer along the x direction (21.23 N/m) is higher than that along the y direction (13.79 N/m). Moreover, our obtained results demonstrate that the HB monolayer is an indirect bandgap semiconductor at the equilibrium state, with a bandgap of 3.45 eV. We find that an indirect to direct bandgap semiconductor transition occurs at the strain of 12% along the x direction. The results presented in this study elucidate the intrinsic properties of HB monolayer under the tensile strain, which are useful for making devices based on HB monolayer.