The Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures

Abstract

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic properties of two heterostruc-tures, graphene/phosphorene (G/BP) and hexagonal boron nitride/phosphorene (BN/BP). We found that the interlayer distance, binding energy, and charge transfer in G/BP and BN/BP are similar. Interlayer noncovalentbonding is predicted due to the weak coupling between the pz orbital of BP and the π orbital of graphene and BN. A small amount of electron transfer from graphene and BN, scaling with the vertical strain, renders BP slightly n-doped for both heterostructures. Several attractive characteristics of BP, including direct band gap and linear dichroism, are preserved. However, a large redistribution of electrostatic potential across the interface is observed, which may significantly renormalize the carrier dynamics and affect the excitonic behavior of BP. Our work suggests that graphene and BN can be used not only as an effective capping layer to protect BP from its structural and chemical degradation while still maintain its major electronic characteristics, but also as an active layer to tune the carrier dynamics and optical properties of BP.

arXiv commentAccepted by JPCC

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• Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene
• Generation of Anisotropic Massless Dirac Fermions and Asymmetric Klein Tunneling in Few-Layer Black Phosphorus Superlattices
• Phosphorene and Doped Monolayers Interfaced TiO${}_2$ with Type-II Band Alignments: Novel Excitonic Solar Cells
• Induced Ferromagnetism in bilayer Hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites
• Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures
• Effects of Graphene/BN Encapsulation, Surface Functionalization and Molecular Adsorption on the Electronic Properties of Layered InSe: A First-Principles Study
• Novel polystyrene-based nanocomposites by phosphorene dispersion
• Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures
• New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity
• Strain and Water Effects on the Electronic Structure and Chemical Activity of In-Plane Graphene/Silicene Heterostructure
• The impact of hexagonal boron nitride encapsulation on the structural and vibrational properties of few layer black phosphorus
• Versatile van der Waals Heterostructures of Gamma-GeSe with h-BN/Graphene/MoS2
• Flatten the Li-ion Activation in Perfectly Lattice-matched MXene and 1T-MoS2 Heterostructures via Chemical Functionalization
• Gap control in phosphorene/BN structures from first principles calculations
• Chemical instability of free-standing boron monolayers and properties of oxidized borophene sheets
• Observation of A${}_g^1$ Raman mode splitting in few layers black phosphorus encapsulated with hexagonal boron nitride
• Tunable electronic properties and electric-field-induced phase transition in phosphorene/graphene heterostructures
• Tuning the Electronic Properties of Two-Dimensional Lepidocrocite Titanium Dioxide Based Heterojunctions
• The impact of stress on the electronic structure of phosphorus allotropes stacked on hexagonal boron nitride
• Quantum Phases of a Weakly Disordered Josephson Ladder
• Striped Spin Density Wave in a Graphene/Black Phosphorous Heterostructure
• Insights into electronic and transport properties of phosphorene nanorings in two perpendicular directions: Effects of circular and elliptical external potentials
• 2D Black Phosphorus Carbide: Rippling and Formation of Nanotubes
• Thermal conductivity of one-dimensional carbon-boron nitride van der Waals heterostructure: A molecular dynamics study