First-Principles Calculations for the Impact of Hydrogenation on the Electron Behavior and Stability of Borophene Nanosheets: Implications for Boron 2D Electronics

The recent synthesis of “borophane” polymorphs through hydrogenation has promoted the development of boron-based two-dimensional (2D) materials. In this work, the electronic structures and transport properties of hydrogenated borophene are investigated using first-principles calculations. The results show that the metallic character is preserved after hydrogenation, whereas electronic structures are greatly modulated by the position and number of introduced hydrogen atoms. More importantly, the presence of three-center-two-electron (3c-2e) bonds results in the formation of distorted Dirac points below the Fermi level in rect-1H_bridge and rect-2H borophane structures. The transport properties and the current–voltage (I–V) curve characters in those borophane structures can be efficiently modulated by the type of hydrogenations. Different hydrogenation patterns dominate diverse electronic transport behaviors. Such hydrogen atom-participant transport states endow borophane structures with potential applications in boron-based 2D electronics devices.