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

Abstract

We report the results of density functional theory (DFT) 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 10^{4} cm^{2}V^{-1}s^{-1}. In bilayers, 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, AB- and AC-stacked bilayer green phosphorene heterostructures with MoSe_{2} is calculated to be 18-21 %. Our results show the possibility of green phosphorene to be used as photocatalytic and photovoltaic material in the energy-related applications.

arXiv comment23 pages, 7 figures, 2 tables

References in corpus (16)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Phosphorene: A New 2D Material with High Carrier Mobility
• Van der Waals Density Functional for General Geometries
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
• Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst
• Mobility anisotropy of two-dimensional semiconductors
• A New Phosphorus Allotrope with Direct Band Gap and High Mobility
• One-dimensional phosphorus chain and two-dimensional blue phosphorene grown on Au(111) by molecular-beam epitaxy
• A new structure of two-dimensional allotropes of group V elements
• Van der Waals Heterostructures Based on Allotropes of Phosphorene and MoSe2
• Superior mechanical flexibility and strained-engineered direct-indirect band gap transition of green phosphorene
• Stability and Carrier Transport Properties of Phosphorene Based Polymorphic Nanoribbons
• A large enhancement of carrier mobility in phosphorene by introducing hexagonal boron nitride substrate

Cited by in corpus (4)

• Janus $\beta$-Te${}_2$X (X = S, Se) Monolayers for Efficient Excitonic Solar Cells and Photocatalytic Water Splitting
• As-based ternary Janus monolayers for efficient thermoelectric and photocatalytic applications
• Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons
• Magnetoexcitons in phosphorene monolayers, bilayers, and van der Waals heterostructures