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Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure

The effects of the monovacancies of oxygen (V(O)) and manganese (V(Mn)) on the structural and electronic properties of the 1T–MnO(2)/graphene heterostructure are investigated, within the framework of density functional theory (DFT). We found that the values of the formation energy for the heterostru...

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Autores principales: Morinson-Negrete, Juan David, Ortega-López, César, Espitia-Rico, Miguel J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9032963/
https://www.ncbi.nlm.nih.gov/pubmed/35454425
http://dx.doi.org/10.3390/ma15082731
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author Morinson-Negrete, Juan David
Ortega-López, César
Espitia-Rico, Miguel J.
author_facet Morinson-Negrete, Juan David
Ortega-López, César
Espitia-Rico, Miguel J.
author_sort Morinson-Negrete, Juan David
collection PubMed
description The effects of the monovacancies of oxygen (V(O)) and manganese (V(Mn)) on the structural and electronic properties of the 1T–MnO(2)/graphene heterostructure are investigated, within the framework of density functional theory (DFT). We found that the values of the formation energy for the heterostructure without and with vacancies of V(O) and V(Mn) were −20.99 [Formula: see text] , −32.11 [Formula: see text] , and −20.81 [Formula: see text] , respectively. The negative values of the formation energy indicate that the three heterostructures are energetically stable and that they could be grown in the experiment (exothermic processes). Additionally, it was found that the presence of monovacancies of V(O) and V(Mn) in the heterostructure induce: (a) a slight decrease in the interlayer separation distance in the 1T–MnO(2)/graphene heterostructure of ~0.13% and ~1.41%, respectively, and (b) a contraction of the (Mn−O) bond length of the neighboring atoms of the V(O) and V(Mn) monovacancies of ~2.34% and ~6.83%, respectively. Calculations of the Bader charge for the heterostructure without and with V(O) and V(Mn) monovacancies show that these monovacancies induce significant changes in the charge of the first-neighbor atoms of the V(O) and V(Mn) vacancies, generating chemically active sites (locales) that could favor the adsorption of external atoms and molecules. From the analysis of the density of state and the structure of the bands, we found that the graphene conserves the Dirac cone in the heterostructure with or without vacancies, while the 1T–MnO(2) monolayer in the heterostructures without and with V(O) monovacancies exhibits half-metallic and magnetic behavior. These properties mainly come from the hybridization of the 3d–Mn and 2p–O states. In both cases, the heterostructure possesses a magnetic moment of 3.00 μ(β)/Mn. From this behavior, it can be inferred the heterostructures with and without V(O) monovacancies could be used in spintronics.
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spelling pubmed-90329632022-04-23 Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure Morinson-Negrete, Juan David Ortega-López, César Espitia-Rico, Miguel J. Materials (Basel) Article The effects of the monovacancies of oxygen (V(O)) and manganese (V(Mn)) on the structural and electronic properties of the 1T–MnO(2)/graphene heterostructure are investigated, within the framework of density functional theory (DFT). We found that the values of the formation energy for the heterostructure without and with vacancies of V(O) and V(Mn) were −20.99 [Formula: see text] , −32.11 [Formula: see text] , and −20.81 [Formula: see text] , respectively. The negative values of the formation energy indicate that the three heterostructures are energetically stable and that they could be grown in the experiment (exothermic processes). Additionally, it was found that the presence of monovacancies of V(O) and V(Mn) in the heterostructure induce: (a) a slight decrease in the interlayer separation distance in the 1T–MnO(2)/graphene heterostructure of ~0.13% and ~1.41%, respectively, and (b) a contraction of the (Mn−O) bond length of the neighboring atoms of the V(O) and V(Mn) monovacancies of ~2.34% and ~6.83%, respectively. Calculations of the Bader charge for the heterostructure without and with V(O) and V(Mn) monovacancies show that these monovacancies induce significant changes in the charge of the first-neighbor atoms of the V(O) and V(Mn) vacancies, generating chemically active sites (locales) that could favor the adsorption of external atoms and molecules. From the analysis of the density of state and the structure of the bands, we found that the graphene conserves the Dirac cone in the heterostructure with or without vacancies, while the 1T–MnO(2) monolayer in the heterostructures without and with V(O) monovacancies exhibits half-metallic and magnetic behavior. These properties mainly come from the hybridization of the 3d–Mn and 2p–O states. In both cases, the heterostructure possesses a magnetic moment of 3.00 μ(β)/Mn. From this behavior, it can be inferred the heterostructures with and without V(O) monovacancies could be used in spintronics. MDPI 2022-04-08 /pmc/articles/PMC9032963/ /pubmed/35454425 http://dx.doi.org/10.3390/ma15082731 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Morinson-Negrete, Juan David
Ortega-López, César
Espitia-Rico, Miguel J.
Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure
title Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure
title_full Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure
title_fullStr Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure
title_full_unstemmed Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure
title_short Effects of Mono-Vacancies of Oxygen and Manganese on the Properties of the MnO(2)/Graphene Heterostructure
title_sort effects of mono-vacancies of oxygen and manganese on the properties of the mno(2)/graphene heterostructure
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9032963/
https://www.ncbi.nlm.nih.gov/pubmed/35454425
http://dx.doi.org/10.3390/ma15082731
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