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

TL;DR

This study predicts and analyzes a new class of stable 2D binary V-V compound semiconductors with tunable electronic properties, suitable for optoelectronic and nanoelectronic applications.

Contribution

It introduces unexplored 2D V-V compounds with detailed stability and electronic property analysis, expanding the scope of layered group V semiconductors.

Findings

All compounds are stable at room temperature.

Most compounds have a tunable moderate energy gap in the visible range.

Certain compounds are promising for 2D solar cell applications.

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.