Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene

Abstract

Using first-principles calculations, we have investigated the evolution of band-edges in few-layer phosphorene as a function of the number of P layers. Our results predict that monolayer phosphorene is an indirect band gap semiconductor and its valence band edge is extremely sensitive to strain. Its band gap could undergo an indirect-to-direct transition under a lattice expansion as small as 1% along zigzag direction. A semi-empirical interlayer coupling model is proposed, which can well reproduce the evolution of valence band-edges obtained by first-principles calculations. We conclude that the interlayer coupling plays a dominated role in the evolution of the band-edges via decreasing both band gap and carrier effective masses with the increase of phosphorene thickness. A scrutiny of the orbital-decomposed band structure provides a better understanding of the upward shift of valence band maximum surpassing that of conduction band minimum.

25 pages, 9 figures

References in corpus (15)

• Semiconducting Black Phosphorus: Synthesis, Transport Properties and Electronic Applications
• The Renaissance of Black Phosphorus
• Broadband Linear-Dichroic Photodetector in a Black Phosphorus Vertical p-n Junction
• Strain engineered direct-indirect band gap transition and its mechanism in 2D phosphorene
• Observation of tunable bandgap and anisotropic Dirac semimetal state in black phosphorus
• Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
• Tunable optical properties of multilayers black phosphorus thin films
• Plasmons and screening in monolayer and multilayer black phosphorus
• Electric Field Induced Topological Phase Transition in Two-Dimensional Few-layer Black Phosphorus
• Tuning of the electronic and optical properties of single layer black phosphorus by strain
• Toward a realistic description of multilayer black phosphorus: from $GW$ approximation to large-scale tight-binding simulations
• Electrons and holes in phosphorene
• Topological Protected Dirac Cones in Compressed Bulk Black Phosphorus
• Exciton binding energies and luminescence of phosphorene under pressure
• Phosphorene and Transition Metal Dichalcogenide 2D Heterojunctions: Application in Excitonic Solar Cells

Cited by in corpus (15)

• Infrared fingerprints of few-layer black phosphorus
• Lattice Defects and the Mechanical Anisotropy of Borophene
• InSe: a two-dimensional material with strong interlayer coupling
• Transition Metal and Vacancy Defect Complexes in Phosphorene: A Spintronic Perspective
• Multilayers black phosphorus: from tight-binding to continuum description
• Interlayer Coupling in Two-Dimensional Semiconductor Materials
• Electronic properties of bilayer phosphorene quantum dots in the presence of perpendicular electric and magnetic fields
• Electronic Transport Evidence for Topological Nodal-Line Semimetals of ZrGeSe single crystals
• Structural transition, metallization and superconductivity in quasi 2D layered PdS${}_2$ under compression
• Tuning the electronic properties of gated multilayer phosphorene: A self-consistent tight-binding study
• Interlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands
• First-principles Study on Structural, Thermal, Mechanical and Dynamic Stability of T'-MoS${}_2$
• Stacking dependence of carrier transport properties in multilayered black phosphorous
• Intercalated phosphorene for improved spintronic applications
• Imidazolium Ionic Liquid Mediates Black Phosphorus Exfoliation while Preventing Phosphorene Decomposition