Título:	Tuning magnetic properties of penta‑graphene bilayers through doping with boron, nitrogen, and oxygen
Autor(es):	Santos, Ramiro Marcelo dos Cunha, Wiliam Ferreira da Sousa Júnior, Rafael Timóteo de Giozza, William Ferreira Ribeiro Júnior, Luiz Antônio
Afiliação do autor:	University of Brasília, Institute of Physics University of Brasília, Institute of Physics University of Brasília, Department of Electrical Engineering University of Brasília, Department of Electrical Engineering University of Brasília, Institute of Physics
Assunto:	Grafeno Propriedades magnéticas
Data de publicação:	7-Out-2020
Editora:	Nature
Referência:	SANTOS, Ramiro Marcelo dos et al. Tuning magnetic properties of penta-graphene bilayers through doping with boron, nitrogen, and oxygen. Scientific Reports, v. 10, art. n. 16748, 2020. DOI: https://doi.org/10.1038/s41598-020-73901-8. Disponível em: https://www.nature.com/articles/s41598-020-73901-8. Acesso em: 04 jun. 2024.
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 sp2 and sp3 carbon planes, it consists of a fexible 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. Specifcally, we observed the emergence of diferent 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 sp2 planes has not induced a magnetic moment in the material.
Unidade Acadêmica:	Instituto de Física (IF) Faculdade de Tecnologia (FT) Departamento de Engenharia Elétrica (FT ENE)
Licença:	(CC BY) Open Access Tis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. Te images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
DOI:	https://doi.org/10.1038/s41598-020-73901-8
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