Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study

Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study

Based on the monolayer BC<sub>2</sub>N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC<sub>2</sub>N, are studied by using the first principle method. The results show that...

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Main Authors: Feng Chen, Li Fan, Xun Hou, Chunmei Li, Zhi-Qian Chen
Format: Article
Language:English
Published: MDPI AG 2019-05-01
Series:Materials
Subjects:
monolayer BC<sub>2</sub>N
transition metal atom
adsorption
magnetism
Online Access:https://www.mdpi.com/1996-1944/12/10/1601
id doaj-8ebaf074aa514a7fb6ccd5baf1565620
record_format Article
spelling doaj-8ebaf074aa514a7fb6ccd5baf15656202020-11-25T01:38:19ZengMDPI AGMaterials1996-19442019-05-011210160110.3390/ma12101601ma12101601Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles StudyFeng Chen0Li Fan1Xun Hou2Chunmei Li3Zhi-Qian Chen4School of Materials and Energy, Southwest University, Chongqing 400715, ChinaSchool of Materials and Energy, Southwest University, Chongqing 400715, ChinaSchool of Materials and Energy, Southwest University, Chongqing 400715, ChinaSchool of Materials and Energy, Southwest University, Chongqing 400715, ChinaSchool of Materials and Energy, Southwest University, Chongqing 400715, ChinaBased on the monolayer BC<sub>2</sub>N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC<sub>2</sub>N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC<sub>2</sub>N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC<sub>2</sub>N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). The majority of TM atoms are chemically adsorbed on BC<sub>2</sub>N, whereas Cr and Mn atoms are physically adsorbed on BC<sub>2</sub>N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC<sub>2</sub>N magnetization, and the spin-charge density indicated that the magnetic moments of the adsorption systems are mainly concentrated on the TM atoms. Moreover, the introduction of TM atoms can modulate the electronic structure of a single layer of BC<sub>2</sub>N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.https://www.mdpi.com/1996-1944/12/10/1601monolayer BC<sub>2</sub>Ntransition metal atomadsorptionmagnetism
collection DOAJ
language English
format Article
sources DOAJ
author Feng Chen
Li Fan
Xun Hou
Chunmei Li
Zhi-Qian Chen
spellingShingle Feng Chen
Li Fan
Xun Hou
Chunmei Li
Zhi-Qian Chen
Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study
Materials
monolayer BC<sub>2</sub>N
transition metal atom
adsorption
magnetism
author_facet Feng Chen
Li Fan
Xun Hou
Chunmei Li
Zhi-Qian Chen
author_sort Feng Chen
title Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study
title_short Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study
title_full Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study
title_fullStr Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study
title_full_unstemmed Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC<sub>2</sub>N: A First-principles Study
title_sort structural, magnetic and electronic properties of 3d transition-metal atoms adsorbed monolayer bc<sub>2</sub>n: a first-principles study
publisher MDPI AG
series Materials
issn 1996-1944
publishDate 2019-05-01
description Based on the monolayer BC<sub>2</sub>N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC<sub>2</sub>N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC<sub>2</sub>N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC<sub>2</sub>N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). The majority of TM atoms are chemically adsorbed on BC<sub>2</sub>N, whereas Cr and Mn atoms are physically adsorbed on BC<sub>2</sub>N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC<sub>2</sub>N magnetization, and the spin-charge density indicated that the magnetic moments of the adsorption systems are mainly concentrated on the TM atoms. Moreover, the introduction of TM atoms can modulate the electronic structure of a single layer of BC<sub>2</sub>N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.
topic monolayer BC<sub>2</sub>N
transition metal atom
adsorption
magnetism
url https://www.mdpi.com/1996-1944/12/10/1601
work_keys_str_mv AT fengchen structuralmagneticandelectronicpropertiesof3dtransitionmetalatomsadsorbedmonolayerbcsub2subnafirstprinciplesstudy
AT lifan structuralmagneticandelectronicpropertiesof3dtransitionmetalatomsadsorbedmonolayerbcsub2subnafirstprinciplesstudy
AT xunhou structuralmagneticandelectronicpropertiesof3dtransitionmetalatomsadsorbedmonolayerbcsub2subnafirstprinciplesstudy
AT chunmeili structuralmagneticandelectronicpropertiesof3dtransitionmetalatomsadsorbedmonolayerbcsub2subnafirstprinciplesstudy
AT zhiqianchen structuralmagneticandelectronicpropertiesof3dtransitionmetalatomsadsorbedmonolayerbcsub2subnafirstprinciplesstudy
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