Designing a Novel Monolayer β-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene

Using the first-principles method, an unmanufactured structure of blue-phosphorus-like monolayer CSe (β-CSe) was predicted to be stable. Slightly anisotropic mechanical characteristics in β-CSe sheet were discovered: it can endure an ultimate s...

Full description

Bibliographic Details
Main Authors:	Qiang Zhang, Yajuan Feng, Xuanyu Chen, Weiwei Zhang, Lu Wu, Yuexia Wang
Format:	Article
Language:	English
Published:	MDPI AG 2019-04-01
Series:	Nanomaterials
Subjects:	density functional theory mechanical behaviors electronic properties type-II heterostructure photocatalytic properties
Online Access:	https://www.mdpi.com/2079-4991/9/4/598

id	doaj-c991deccceac4142921eb2d21cf89c46
record_format	Article
spelling	doaj-c991deccceac4142921eb2d21cf89c462020-11-25T01:14:54ZengMDPI AGNanomaterials2079-49912019-04-019459810.3390/nano9040598nano9040598Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue PhosphoreneQiang Zhang0Yajuan Feng1Xuanyu Chen2Weiwei Zhang3Lu Wu4Yuexia Wang5Key Laboratory of Nuclear Physics and Ion-beam Application (MOH), Institute of Modern Physics, Fudan University, Shanghai 200433, ChinaKey Laboratory of Nuclear Physics and Ion-beam Application (MOH), Institute of Modern Physics, Fudan University, Shanghai 200433, ChinaKey Laboratory of Nuclear Physics and Ion-beam Application (MOH), Institute of Modern Physics, Fudan University, Shanghai 200433, ChinaKey Laboratory of Nuclear Physics and Ion-beam Application (MOH), Institute of Modern Physics, Fudan University, Shanghai 200433, ChinaThe First Sub–Institute, Nuclear Power Institute of China, Chengdu 610005, ChinaKey Laboratory of Nuclear Physics and Ion-beam Application (MOH), Institute of Modern Physics, Fudan University, Shanghai 200433, ChinaUsing the first-principles method, an unmanufactured structure of blue-phosphorus-like monolayer CSe (<i>β</i>-CSe) was predicted to be stable. Slightly anisotropic mechanical characteristics in <i>β</i>-CSe sheet were discovered: it can endure an ultimate stress of 5.6 N/m at 0.1 along an armchair direction, and 5.9 N/m at 0.14 along a zigzag direction. A strain-sensitive transport direction was found in <i>β</i>-CSe, since <i>β</i>-CSe, as an isoelectronic counterpart of blue phosphorene (<i>β</i>-P), also possesses a wide indirect bandgap that is sensitive to the in-plane strain, and its carrier effective mass is strain-dependent. Its indirect bandgap character is robust, except that armchair-dominant strain can drive the indirect-direct transition. We designed a heterojunction by the <i>β</i>-CSe sheet covering <i>α</i>-CSe sheet. The band alignment of the <i>α</i>-CSe/<i>β</i>-CSe interface is a type-II van der Waals <i>p</i>-<i>n</i> heterojunction. An appreciable built-in electric field across the interface, which is caused by the charges transfering from <i>β</i>-CSe slab to <i>α</i>-CSe, renders energy bands bending, and it makes photo-generated carriers spatially well-separated. Accordingly, as a metal-free photocatalyst, <i>α</i>-CSe/<i>β</i>-CSe heterojunction was endued an enhanced solar-driven redox ability for photocatalytic water splitting via lessening the electron-hole-pair recombination. This study provides a fundamental insight regarding the designing of the novel structural phase for high-performance light-emitting devices, and it bodes well for application in photocatalysis.https://www.mdpi.com/2079-4991/9/4/598density functional theorymechanical behaviorselectronic propertiestype-II heterostructurephotocatalytic properties
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Qiang Zhang Yajuan Feng Xuanyu Chen Weiwei Zhang Lu Wu Yuexia Wang
spellingShingle	Qiang Zhang Yajuan Feng Xuanyu Chen Weiwei Zhang Lu Wu Yuexia Wang Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene Nanomaterials density functional theory mechanical behaviors electronic properties type-II heterostructure photocatalytic properties
author_facet	Qiang Zhang Yajuan Feng Xuanyu Chen Weiwei Zhang Lu Wu Yuexia Wang
author_sort	Qiang Zhang
title	Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene
title_short	Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene
title_full	Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene
title_fullStr	Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene
title_full_unstemmed	Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene
title_sort	designing a novel monolayer <i>β</i>-cse for high performance photovoltaic device: an isoelectronic counterpart of blue phosphorene
publisher	MDPI AG
series	Nanomaterials
issn	2079-4991
publishDate	2019-04-01
description	Using the first-principles method, an unmanufactured structure of blue-phosphorus-like monolayer CSe (<i>β</i>-CSe) was predicted to be stable. Slightly anisotropic mechanical characteristics in <i>β</i>-CSe sheet were discovered: it can endure an ultimate stress of 5.6 N/m at 0.1 along an armchair direction, and 5.9 N/m at 0.14 along a zigzag direction. A strain-sensitive transport direction was found in <i>β</i>-CSe, since <i>β</i>-CSe, as an isoelectronic counterpart of blue phosphorene (<i>β</i>-P), also possesses a wide indirect bandgap that is sensitive to the in-plane strain, and its carrier effective mass is strain-dependent. Its indirect bandgap character is robust, except that armchair-dominant strain can drive the indirect-direct transition. We designed a heterojunction by the <i>β</i>-CSe sheet covering <i>α</i>-CSe sheet. The band alignment of the <i>α</i>-CSe/<i>β</i>-CSe interface is a type-II van der Waals <i>p</i>-<i>n</i> heterojunction. An appreciable built-in electric field across the interface, which is caused by the charges transfering from <i>β</i>-CSe slab to <i>α</i>-CSe, renders energy bands bending, and it makes photo-generated carriers spatially well-separated. Accordingly, as a metal-free photocatalyst, <i>α</i>-CSe/<i>β</i>-CSe heterojunction was endued an enhanced solar-driven redox ability for photocatalytic water splitting via lessening the electron-hole-pair recombination. This study provides a fundamental insight regarding the designing of the novel structural phase for high-performance light-emitting devices, and it bodes well for application in photocatalysis.
topic	density functional theory mechanical behaviors electronic properties type-II heterostructure photocatalytic properties
url	https://www.mdpi.com/2079-4991/9/4/598
work_keys_str_mv	AT qiangzhang designinganovelmonolayeribicseforhighperformancephotovoltaicdeviceanisoelectroniccounterpartofbluephosphorene AT yajuanfeng designinganovelmonolayeribicseforhighperformancephotovoltaicdeviceanisoelectroniccounterpartofbluephosphorene AT xuanyuchen designinganovelmonolayeribicseforhighperformancephotovoltaicdeviceanisoelectroniccounterpartofbluephosphorene AT weiweizhang designinganovelmonolayeribicseforhighperformancephotovoltaicdeviceanisoelectroniccounterpartofbluephosphorene AT luwu designinganovelmonolayeribicseforhighperformancephotovoltaicdeviceanisoelectroniccounterpartofbluephosphorene AT yuexiawang designinganovelmonolayeribicseforhighperformancephotovoltaicdeviceanisoelectroniccounterpartofbluephosphorene
_version_	1725155701921153024

Designing a Novel Monolayer <i>β</i>-CSe for High Performance Photovoltaic Device: An Isoelectronic Counterpart of Blue Phosphorene

Similar Items