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

Abstract

Abstract 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.