Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by f...

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Autores principales:	Kai Ren, Ruxin Zheng, Junbin Lou, Jin Yu, Qingyun Sun, Jianping Li
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	first-principles calculation AlN/Zr2CO2 type-I band alignment applications heterostructure Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/cc2f238df3d6499ab93125bf770a315d
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spelling	oai:doaj.org-article:cc2f238df3d6499ab93125bf770a315d2021-11-12T05:05:17ZAb Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure2296-264610.3389/fchem.2021.796695https://doaj.org/article/cc2f238df3d6499ab93125bf770a315d2021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.796695/fullhttps://doaj.org/toc/2296-2646Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 \|e\| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.Kai RenRuxin ZhengJunbin LouJin YuQingyun SunJianping LiFrontiers Media S.A.articlefirst-principles calculationAlN/Zr2CO2type-I band alignmentapplicationsheterostructureChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	first-principles calculation AlN/Zr2CO2 type-I band alignment applications heterostructure Chemistry QD1-999
spellingShingle	first-principles calculation AlN/Zr2CO2 type-I band alignment applications heterostructure Chemistry QD1-999 Kai Ren Ruxin Zheng Junbin Lou Jin Yu Qingyun Sun Jianping Li Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure
description	Recently, expanding the applications of two-dimensional (2D) materials by constructing van der Waals (vdW) heterostructures has become very popular. In this work, the structural, electronic and optical absorption performances of the heterostructure based on AlN and Zr2CO2 monolayers are studied by first-principles simulation. It is found that AlN/Zr2CO2 heterostructure is a semiconductor with a band gap of 1.790 eV. In the meanwhile, a type-I band structure is constructed in AlN/Zr2CO2 heterostructure, which can provide a potential application of light emitting devices. The electron transfer between AlN and Zr2CO2 monolayer is calculated as 0.1603 \|e\| in the heterostructure, and the potential of AlN/Zr2CO2 heterostructure decreased by 0.663 eV from AlN layer to Zr2CO2 layer. Beisdes, the AlN/Zr2CO2 vdW heterostructure possesses excellent light absorption ability of in visible light region. Our research provides a theoretical guidance for the designing of advanced functional heterostructures.
format	article
author	Kai Ren Ruxin Zheng Junbin Lou Jin Yu Qingyun Sun Jianping Li
author_facet	Kai Ren Ruxin Zheng Junbin Lou Jin Yu Qingyun Sun Jianping Li
author_sort	Kai Ren
title	Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure
title_short	Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure
title_full	Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure
title_fullStr	Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure
title_full_unstemmed	Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure
title_sort	ab initio calculations for the electronic, interfacial and optical properties of two-dimensional aln/zr2co2 heterostructure
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/cc2f238df3d6499ab93125bf770a315d
work_keys_str_mv	AT kairen abinitiocalculationsfortheelectronicinterfacialandopticalpropertiesoftwodimensionalalnzr2co2heterostructure AT ruxinzheng abinitiocalculationsfortheelectronicinterfacialandopticalpropertiesoftwodimensionalalnzr2co2heterostructure AT junbinlou abinitiocalculationsfortheelectronicinterfacialandopticalpropertiesoftwodimensionalalnzr2co2heterostructure AT jinyu abinitiocalculationsfortheelectronicinterfacialandopticalpropertiesoftwodimensionalalnzr2co2heterostructure AT qingyunsun abinitiocalculationsfortheelectronicinterfacialandopticalpropertiesoftwodimensionalalnzr2co2heterostructure AT jianpingli abinitiocalculationsfortheelectronicinterfacialandopticalpropertiesoftwodimensionalalnzr2co2heterostructure
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Ab Initio Calculations for the Electronic, Interfacial and Optical Properties of Two-Dimensional AlN/Zr2CO2 Heterostructure

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