Tuning magnetic properties of penta-graphene bilayers through doping with boron, nitrogen, and oxygen

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$$^2$$ 2 and sp$$^3$$ 3 carbon planes, it consists of a flexible candidate for functionalization tuning of electromagnetic properties. In this work, we perform density functional theory calculations to investigate how the electronic and structural properties of PG bilayers can be tuned as a result of substitutional doping. Specifically, we observed the emergence of different magnetic properties when boron and nitrogen were used as dopant species. On the other hand, in the case of doping with oxygen, the rupture of bonds in the sp$$^2$$ 2 planes has not induced a magnetic moment in the material.

Investigation of Bond Energy Effect on the Electronic Band Structure of Penta-Graphene using Tight-Binding Method

“…28 Tuning magnetic properties of PG bilayers through doping with boron, nitrogen, and oxygen have been studied. 29 As PG bilayer presents both sp 2 and sp 3 carbon planes, it consists of a flexible candidate for functionalization tuning of electromagnetic characteristics. It has been observed the emergence of different magnetic characteristics when boron and nitrogen were used as dopant species.…”

“…In the case of doping with oxygen, the rupture of bonds in the sp 2 planes has not induced a magnetic moment in the material. 29 The mechanics of PG with vacancy defects under large amplitude tensile and shear loading has been investigated using molecular dynamics simulations. 30 The results showed that defective PG has a plastic behavior similar to pristine PG, which is caused by the irreversible pentagon-to-polygon structural transformation occurring during tensile and shear loading.…”