Tuning Magnetic Properties of Penta-Graphene Bilayers Through Doping with Boron and Oxygen

TL;DR

This study uses density functional theory to explore how doping penta-graphene bilayers with boron or oxygen can modify their electronic and magnetic properties, revealing potential for tailored material functionalities.

Contribution

It demonstrates that boron doping induces magnetic properties in penta-graphene bilayers, while oxygen doping does not, providing new insights into functionalization strategies.

Findings

Boron doping induces magnetic properties in PG bilayers.

Oxygen doping does not induce magnetism in PG bilayers.

Doping can tune electronic and structural properties of PG bilayers.

Abstract

Penta-graphene (PG) is a carbon allotrope that has recently attracted the attention of the materials science community due to its interesting properties for renewable energy applications. Although unstable in its pure form, it has been shown that functionalization may stabilize its structure. A question that arises is whether its outstanding electronic properties could also be further improved using such a procedure. As PG bilayers present both sp$^2$ and sp$^3$ carbon planes, it consists of a flexible candidate for functionalization tuning of electromagnetic properties. In this work, we perform density functional theory simulations to investigate how the electronic and structural properties of PG bilayers can be tuned as a result of substitution doping. Specifically, we observed the emergence of different magnetic properties when boron was used as dopant species. On the other hand, in the case of doping with oxygen, the rupture of bonds in the sp$^2$ planes does not induce a magnetic moment in the material.