LAUSR

Abstract Combining the first principles calculations and the non-equilibrium Green’s function formalisms, we decipher the structural, electronic, and transport properties of boron phosphide (BP) with hydrogenation. Hydrogenated BP monolayer is an indirect semiconductor with a wide-bandgap of 3.76 eV that is favorable in power devices. We find that the electronic properties are dependent of the stacking orders and the binding strength of the AA-, AB-, and AE-stacked patterns are strongest in the investigated configurations. Under the external E-field, the bandgaps of hydrogenated BP bilayer show a quasi-parabolic function and a feature of the semiconductor-metallic transition. Besides, when we apply a tensile strain on hydrogenated BP bilayer, its bandgap linearly decreases with the increasing of the strain strength along the zigzag and armchair directions. The strain energies further confirm that hydrogenated BP has an excellent characteristic of elastic deformation, being independent of the stacking orders and strain orientation. The transport calculations exhibit various responses to the different two-probe configurations, which indicates that hydrogenated BP possesses the feature of transmission anisotropy. Owing to the nontrivial tunability and transport feature, the hydrogenated BP materials may have tremendous prospects to be applied in micro-/nano-devices with high consumption.