Two-dimensional octagon-structure monolayer of nitrogen group elements and the related nano-structures

TL;DR

This paper predicts a new class of two-dimensional nitrogen group element monolayers with unique octa-structure, revealing their electronic properties and potential applications in electronics, spintronics, and quantum technologies.

Contribution

It introduces a novel two-dimensional octa-structure for nitrogen group elements and explores their electronic and magnetic properties using first-principles calculations.

Findings

All monolayers are semiconductors with direct or indirect band gaps.

Edge reconstructions induce ferromagnetic states in nano-ribbons.

A Dirac point is found in a nitrogen nano-ribbon's band structure.

Abstract

In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density functional theory (DFT). From our calculations, electronic structures of all monolayers show that they are semiconductors with indirect (N, P, Bi) and direct (As, Sb) band gaps (0.57-2.61eV). Nano-ribbons of three different unpassivated edges and their band structures are also investigated. Because of the reconstruction on the edges and dangling bonds, there exist ferromagnetic edge states in P, As, Sb nano-ribbons with different edges, and a Dirac point near {\pi} is found in the band structure of one specific N nano-ribbon. These structures may be useful in future applications, such as semiconductor devices, spintronics, hydrogen storage and quantum computation.