Directional Dependence of the Electronic and Transport Properties of 2D Monolayer Orthorhombic Diboron Dinitride (o-B2N2): DFT coupled with NEGF Study

TL;DR

This study uses DFT and NEGF methods to explore the anisotropic electronic and transport properties of a novel 2D orthorhombic diboron dinitride monolayer, revealing its potential for future electronic devices.

Contribution

It is the first to analyze the directional dependence of electronic and transport properties of orthorhombic B2N2 monolayer using combined DFT and NEGF approaches.

Findings

Exhibits low band gap semiconducting behavior with anisotropic transport.

Transport properties are highly direction-dependent, with a current ratio of 61.75 at 0.8 V.

Electronic properties can be tuned via in-plane mechanical strain.

Abstract

Tuning two dimensional nanomaterial's structural and electronic properties has facilitated the new research paradigm in electronic device applications. In this work, the first principles density functional theory based methods are used to investigate the structural, electronic, and transport properties of an orthorhombic diboron dinitride based polymorph. Interestingly, it depicts a low band gap semiconducting nature with a robust anisotropic behaviour compared to the hexagonal boron nitride, which is an insulator and isotropic. We can also tune the structural and electronic properties of the semiconducting B2N2 based structure through an external inplane mechanical strain. Further, by employing the Landauer Buttiker approach, the electronic transmission function, and electric current calculations reveal that the diboron dinitride based polymorph shows a robust direction dependent anisotropy of the quantum transport properties. We have demonstrated the direction dependence of the electric current in two perpendicular directions, where we have observed an electric current ratio of around 61.75 at 0.8 V. All these findings, such as directional dependence anisotropy in transmission function, current voltage characteristics, and bandgap tunning, suggest that the applicability of such B2N2 based monolayer can be promising for futuristic electronic device applications.