Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

For the few years, two-dimensional (2D) materials have aroused general focus. In order to expand the properties and application range of 2D materials, two different layered materials are usually combined into heterostructure through van der Waals (vdW) interaction. In this research, based on first-p...

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Autores principales:	Kai Ren, Ruxin Zheng, Jin Yu, Qingyun Sun, Jianping Li
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	two-dimensional heterostructure first-principles calculation Z-scheme photocatalyst Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/2dc320f8bd534d059e08e9675889a676
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spelling	oai:doaj.org-article:2dc320f8bd534d059e08e9675889a6762021-11-19T05:22:52ZBand Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst2296-264610.3389/fchem.2021.788813https://doaj.org/article/2dc320f8bd534d059e08e9675889a6762021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.788813/fullhttps://doaj.org/toc/2296-2646For the few years, two-dimensional (2D) materials have aroused general focus. In order to expand the properties and application range of 2D materials, two different layered materials are usually combined into heterostructure through van der Waals (vdW) interaction. In this research, based on first-principles simulation, we propose CdO/Arsenene (CdO/As) vdW heterostructure as a semiconductor possessing a direct bandgap by 2.179 eV. Besides, the CdO/As vdW heterostructure presents type-II band alignment, which can be used as a remarkable photocatalyst. Importantly, the CdO/As heterostructure demonstrates a direct Z-type principle photocatalyst by exploring the band bending mechanism in the heterostructure. Furthermore, we calculated the light absorption characteristics of CdO/As vdW heterostructure by optical absorption spectrum and conversion efficiency of a novel solar-to-hydrogen efficiency (ηSTH) about 11.67%, which is much higher than that of other 2D photocatalysts. Our work can provide a theoretical guidance for the designing of Z-scheme photocatalyst.Kai RenRuxin ZhengJin YuQingyun SunJianping LiFrontiers Media S.A.articletwo-dimensionalheterostructurefirst-principles calculationZ-schemephotocatalystChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	two-dimensional heterostructure first-principles calculation Z-scheme photocatalyst Chemistry QD1-999
spellingShingle	two-dimensional heterostructure first-principles calculation Z-scheme photocatalyst Chemistry QD1-999 Kai Ren Ruxin Zheng Jin Yu Qingyun Sun Jianping Li Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst
description	For the few years, two-dimensional (2D) materials have aroused general focus. In order to expand the properties and application range of 2D materials, two different layered materials are usually combined into heterostructure through van der Waals (vdW) interaction. In this research, based on first-principles simulation, we propose CdO/Arsenene (CdO/As) vdW heterostructure as a semiconductor possessing a direct bandgap by 2.179 eV. Besides, the CdO/As vdW heterostructure presents type-II band alignment, which can be used as a remarkable photocatalyst. Importantly, the CdO/As heterostructure demonstrates a direct Z-type principle photocatalyst by exploring the band bending mechanism in the heterostructure. Furthermore, we calculated the light absorption characteristics of CdO/As vdW heterostructure by optical absorption spectrum and conversion efficiency of a novel solar-to-hydrogen efficiency (ηSTH) about 11.67%, which is much higher than that of other 2D photocatalysts. Our work can provide a theoretical guidance for the designing of Z-scheme photocatalyst.
format	article
author	Kai Ren Ruxin Zheng Jin Yu Qingyun Sun Jianping Li
author_facet	Kai Ren Ruxin Zheng Jin Yu Qingyun Sun Jianping Li
author_sort	Kai Ren
title	Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst
title_short	Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst
title_full	Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst
title_fullStr	Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst
title_full_unstemmed	Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst
title_sort	band bending mechanism in cdo/arsenene heterostructure: a potential direct z-scheme photocatalyst
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/2dc320f8bd534d059e08e9675889a676
work_keys_str_mv	AT kairen bandbendingmechanismincdoarseneneheterostructureapotentialdirectzschemephotocatalyst AT ruxinzheng bandbendingmechanismincdoarseneneheterostructureapotentialdirectzschemephotocatalyst AT jinyu bandbendingmechanismincdoarseneneheterostructureapotentialdirectzschemephotocatalyst AT qingyunsun bandbendingmechanismincdoarseneneheterostructureapotentialdirectzschemephotocatalyst AT jianpingli bandbendingmechanismincdoarseneneheterostructureapotentialdirectzschemephotocatalyst
_version_	1718420365749780480

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

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