Atomically thin binary V-V compound semiconductor: a first-principles study

Abstract

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP, SbP and SbAs) with monolayer black phosphorene ($\alpha$) and blue phosphorene ($\beta$) structure. Our phonon spectra and room-temperature molecular dynamics (MD) calculations indicate that all compounds are very stable. Moreover, most of compounds are found to present a moderate energy gap in the visible frequency range, which can be tuned gradually by in-plane strain. Especially, $\alpha$-phase V-V compounds have a direct gap while $\beta$-SbN, AsN, SbP, and SbAs may be promising candidates of 2D solar cell materials due to a wide gap separating acoustic and optical phonon modes. Furthermore, vertical heterostructures can be also built using lattice matched $\alpha$($\beta$)-SbN and phosphorene, and both vdW heterostructures are found to have intriguing direct band gap. The present investigation not only broads the scope of layered group V semiconductors but also provides an unprecedented route for the potential applications of 2D V-V families in optoelectronic and nanoelectronic semiconductor devices.

7 pages, 7 figures

References in corpus (13)

• Black phosphorus field-effect transistors
• Phosphorene: A New 2D Material with High Carrier Mobility
• Control of graphene's properties by reversible hydrogenation
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus
• Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
• Atomically thin group-V elemental films: theoretical investigations of antimonene allotropes
• The Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures
• Electrons and holes in phosphorene
• Designing isoelectronic counterparts to layered group V semiconductors
• First-principles study of two-dimensional van der Waals heterojunctions
• Anomalous doping effect in black phosphorene from first-principles calculations
• Group theory for structural analysis and lattice vibrations in phosphorene systems

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• Carbon Monosulfide Nanostructures: Chains Arrays, Monolayers, and Thin Films
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