Gap control in phosphorene/BN structures from first principles calculations

Abstract

Using both DFT as well as $G_0{W}_0$ calculations, we investigate static and dynamic effects on the phosphorene band gap upon deposition and encapsulation on/in BN multilayers. We demonstrate how competing long- and short-range effects cause the phosphorene band gap to increase at low P - BN interlayer spacings, while the band gap is found to drop below that of isolated phosphorene in the BN/P bilayer at intermediate distances around 4 Å. Subsequent stacking of BN layers, i.e. BN/BN/P and BN/BN/BN/P is found to have a negligible effect at the DFT level while at the $G_0{W}_0$ increased screening lowers the band gap as compared to the BN/P bilayer. Encapsulation between two BN layer is found to increase the phosphorene band gap by a value approximately twice that observed when going from freestanding phosphorene to BN/P. We further investigate the use of the $\mathrm{GLLB}-\mathrm{SC}$ functional as a starting point for $G_0{W}_0$ calculations showing it to, in the case of phosphorene, yield results close to those obtained from $G{W}_0@\mathrm{PBE}$ calculations.

References in corpus (35)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Rediscovering Black Phosphorus: A Unique Anisotropic 2D Material for Optoelectronics and Electronics
• Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
• A real-space grid implementation of the Projector Augmented Wave method
• Substrate-induced bandgap in graphene on hexagonal boron nitride
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Environmental instability of few-layer black phosphorus
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Direct Observation of Layer-Dependent Electronic Structure in Phosphorene
• Quasiparticle band structure based on a generalized Kohn-Sham scheme
• An exact Coulomb cutoff technique for supercell calculations
• Truncation of Periodic Image Interactions for Confined Systems
• The Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• The Stacking in Bulk and Bilayer Hexagonal Boron Nitride
• Kohn-Sham potential with discontinuity for band gap materials
• Adhesion and electronic structure of graphene on hexagonal boron nitride substrates
• How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS${}_2$
• Quasiparticle bandgap engineering of graphene and graphone on hexagonal boron nitride substrate
• Energy gap tuning in graphene on hexagonal boron nitride bilayer system
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
• Predictive GW calculations using plane waves and pseudopotentials
• Remarkable effect of stacking on the electronic and optical properties of few layer black phosphorus
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• Linear density response function in the projector-augmented wave method: Applications to solids, surfaces, and interfaces
• Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
• Effect of Semicore Orbitals on the Electronic Band Gaps of Si, Ge, and GaAs within the GW Approximation
• Band gaps in incommensurable graphene on hexagonal boron nitride
• Accurate all-electron $G_0{W}_0$ quasiparticle energies employing the full-potential augmented planewave method
• Optical properties of bulk semiconductors and graphene/boron-nitride: The Bethe-Salpeter equation with derivative discontinuity-corrected DFT energies
• Giant Quasiparticle Bandgap Modulation in Graphene Nanoribbons Supported on Weakly Interacting Surfaces
• Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere

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• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Large phosphorene in-plane contraction induced by interlayer interactions in graphene-phosphorene heterostructures
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• The impact of stress on the electronic structure of phosphorus allotropes stacked on hexagonal boron nitride