Bilayer Phosphorene: Effect of Stacking Order on Bandgap and its Potential Applications in Thin-Film Solar Cells

Abstract

Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also it possesses a layer-number dependent direct bandgap (in the range of 0.3 eV~1.5 eV). On basis of the density functional theory calculations, we investigate electronic properties of the bilayer phosphorene with different stacking orders. We find that the direct bandgap of the bilayers can vary from 0.78 - 1.04 eV with three different stacking orders. In addition, a vertical electric field can further reduce the bandgap down to 0.56 eV (at the field strength 0.5 V/Å). More importantly, we find that when a monolayer of MoS_2 is superimposed with the p-type AA- or AB-stacked bilayer phosphorene, the combined tri-layer can be an effective solar-cell material with type-II heterojunction alignment. The power conversion efficiency is predicted to be ~18% or 16% with AA- or AB-stacked bilayer phosphorene, higher than reported efficiencies of the state-of-the-art trilayer graphene/transition metal dichalcogenide solar cells.

arXiv commentJournal of Physical Chemistry Letters, March, 2014

References in corpus (13)

• Atomically thin MoS2: A new direct-gap semiconductor
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Biased bilayer graphene: semiconductor with a gap tunable by electric field effect
• Unconventional quantum Hall effect and Berry's phase of 2pi in bilayer graphene
• Strain-induced gap modification in black phosphorus
• Observation of an Electric-Field Induced Band Gap in Bilayer Graphene by Infrared Spectroscopy
• MoS2/MX2 heterobilayers: Bandgap engineering via tensile strain or external electrical field
• Van der Waals trilayers and superlattices: Modification of electronic structures of MoS2 by intercalation
• Effect of van der Waals interactions on the structural and elastic properties of black phosphorus
• Breakdown of the interlayer coherence in twisted bilayer graphene