Título:	Tuning penta-graphene electronic properties through engineered line defects
Autor(es):	Santos, Ramiro Marcelo dos Sousa, Leonardo Evaristo de Galvão, Douglas Soares Ribeiro Júnior, Luiz Antônio
Afiliação do autor:	University of Brasília, Institute of Physics State University of Goias, Theoretical and Structural Chemistry Group State University of Campinas, Applied Physics Department University of Brasília, Institute of Physics
Assunto:	Grafeno Propriedades eletrônicas
Data de publicação:	15-Mai-2020
Editora:	Nature Research
Referência:	SANTOS, Ramiro Marcelo dos et al. Tuning penta-graphene electronic properties through engineered line defects. Scientific Reports, [S. l.], v. 10, art. n. 8014, 2020. DOI: https://doi.org/10.1038/s41598-020-64791-x. Disponível em: https://www.nature.com/articles/s41598-020-64791-x. Acesso em: 19 jun. 2024.
Abstract:	Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-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. In this work, density functional theory calculations are used to determine the efects of the diferent number of line defects of substitutional nitrogen or silicon atoms on the penta-graphene electronic behavior. Our results show that this doping can induce semiconductor, semimetallic, or metallic behavior depending on the doping atom and targeted hybridization (sp2 or sp3-like carbons). In particular, we observed that nitrogen doping of sp2-like carbons atoms can produce a bandgap modulation between semimetallic and semiconductor behavior. These results show that engineering line defects can be an efective way to tune penta-graphene electronic behavior.
Unidade Acadêmica:	Instituto de Física (IF)
Programa de pós-graduação:	Programa de Pós-Graduação em Física
Licença:	(CC BY) Open Access This 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 Cre ative Commons license, and indicate if changes were made. Te images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not per mitted 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 license, visit http://creativecommons.org/licenses/by/4.0/.
DOI:	https://doi.org/10.1038/s41598-020-64791-x
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