Bilayer phosphorene: Effect of stacking order on bandgap and its potential applications in thin-film solar cells

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Abstract

Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also because it possesses a layer-number-dependent direct bandgap (in the range of 0.3 to 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 to 1.04 eV with three different stacking orders. In addition, a vertical electric field can further reduce the bandgap to 0.56 eV (at the field strength 0.5 V/Å). More importantly, we find that when a monolayer of MoS2 is superimposed with the p-type AA- or AB-stacked bilayer phosphorene, the combined trilayer 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.

Original languageEnglish (US)
Pages (from-to)1289-1293
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume5
Issue number7
DOIs
StatePublished - Apr 3 2014

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Energy gap
solar cells
Monolayers
Solar cells
thin films
p-type semiconductors
Nanoelectronics
Graphite
Electronic properties
Phosphorus
Graphene
Conversion efficiency
Transition metals
Density functional theory
Heterojunctions
phosphorus
heterojunctions
field strength
graphene
transition metals

Keywords

  • MoS heterostructure
  • bandgap engineering
  • bilayer phosphorene
  • first-principles calculations
  • solar cell donor material

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

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title = "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 because it possesses a layer-number-dependent direct bandgap (in the range of 0.3 to 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 to 1.04 eV with three different stacking orders. In addition, a vertical electric field can further reduce the bandgap to 0.56 eV (at the field strength 0.5 V/{\AA}). More importantly, we find that when a monolayer of MoS2 is superimposed with the p-type AA- or AB-stacked bilayer phosphorene, the combined trilayer 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.",
keywords = "MoS heterostructure, bandgap engineering, bilayer phosphorene, first-principles calculations, solar cell donor material",
author = "Jun Dai and Zeng, {Xiao Cheng}",
year = "2014",
month = "4",
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doi = "10.1021/jz500409m",
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TY - JOUR

T1 - Bilayer phosphorene

T2 - Effect of stacking order on bandgap and its potential applications in thin-film solar cells

AU - Dai, Jun

AU - Zeng, Xiao Cheng

PY - 2014/4/3

Y1 - 2014/4/3

N2 - Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also because it possesses a layer-number-dependent direct bandgap (in the range of 0.3 to 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 to 1.04 eV with three different stacking orders. In addition, a vertical electric field can further reduce the bandgap to 0.56 eV (at the field strength 0.5 V/Å). More importantly, we find that when a monolayer of MoS2 is superimposed with the p-type AA- or AB-stacked bilayer phosphorene, the combined trilayer 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.

AB - Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also because it possesses a layer-number-dependent direct bandgap (in the range of 0.3 to 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 to 1.04 eV with three different stacking orders. In addition, a vertical electric field can further reduce the bandgap to 0.56 eV (at the field strength 0.5 V/Å). More importantly, we find that when a monolayer of MoS2 is superimposed with the p-type AA- or AB-stacked bilayer phosphorene, the combined trilayer 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.

KW - MoS heterostructure

KW - bandgap engineering

KW - bilayer phosphorene

KW - first-principles calculations

KW - solar cell donor material

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