Title

Monolayer, bilayer, and heterostructures of green phosphorene for water splitting and photovoltaics

Document Type

Article

Publication Date

11-5-2018

Department

Department of Physics

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.

Publisher's Statement

Copyright © 2018 American Chemical Society. Publisher’s version of record: https://doi.org/10.1021/acs.jpcc.8b08566

Publication Title

The Journal of Physical Chemistry C

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