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

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.

Tuning Penta-Graphene Electronic Properties Through Engineered Line Defects.

Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp and sp-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of its use in optoelectronic applications. However, as the observed bandgap is large, gap tuning strategies such as doping are required.

Defective graphene domains in boron nitride sheets.

Novel two-dimensional materials have emerged as hybrid structures that combine graphene and hexagonal boron nitride (h-BN) domains. During their growth process, structural defects such as vacancies and change of atoms connectivity are unavoidable. In the present study, we use first-principle calculations to investigate the electronic structure of graphene domains endowed with a single carbon atom vacancy or Stone-Wales defects in h-BN sheets.

Tuning the electronic structure properties of MoS monolayers with carbon doping.

The structural and electronic properties of MoS sheets doped with carbon line domains are theoretically investigated through density functional theory calculations. It is primarily studied how the system's electronic properties change when different domain levels are considered. These changes are also reflected in the geometry of the system, which acquires new properties when compared to the pristine structure.