Monolayer, Bilayer, and Heterostructures of Green Phosphorene for Water Splitting and Photovoltaics

Abstract

We report the results of density functional theory-based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe2. Both monolayer and bilayer green phosphorene are direct band gap semiconductors and possess anisotropic carrier mobility as high as 104 cm2/V/s. In bilayers, the pressure of about 9 GPa induces the semiconductor–metal transition. Moreover, the band gap depends strongly on the thickness of the films and the external electric field. By employing strain engineering under suitable solution conditions, monolayer and AC-stacked bilayer green phosphorene offer the band edge alignments which can be used for water splitting. The upper limit of the power conversion efficiencies for monolayer and AB- and AC-stacked bilayer green phosphorene heterostructures with MoSe2 is calculated to be 18–21%. Our results show the possibility of green phosphorene to be used as a photocatalytic and photovoltaic material in energy-related applications.