Hydrogenation-induced ultrahigh stabilization and tunable electronic structures of two-dimensional orthorhombic diboron diphosphide

Using density-functional theory calculations, we have studied hydrogenated two-dimensional (2D) orthorhombic diboron diphosphorus (O-B2P2). It is found that hydrogenation can transit the pristine O-B2P2 from a tiny bandgap semiconductor to a wide- and indirect-bandgap semiconductor, and the bandgaps are dependent on hydrogenation configurations. Moreover, our calculations have revealed that the three hydrogenated O-B2P2 nanostructures are both dynamically and thermally stable, and their bandgaps are estimated to be 2.8-4.2 eV according to hybrid potential calculations. They are predicted to possess strongly anisotropic mechanical and carrier transport properties, allowing potential applications for in-plane anisotropic and high-performance electronic devices. Hydrogenated O-B2P2 nanostructures exhibit strong absorbance of ultraviolet light and their bandgaps can be linearly modulated by tensile strain. Our findings demonstrate novel mechanical and electronic properties of hydrogenated O-B2P2 nanostructures, combined with excellent stability in ambient conditions, suggesting that they could be promising candidates for strongly anisotropic electronic and sensor devices.