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Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study

By means of a hybrid density functional, we comprehensively investigate the energetic, electronic, optical properties, and band edge alignments of two-dimensional (2D) CdS/g-C [Formula: see text] N [Formula: see text] heterostructures by considering the effect of biaxial strain and pH value, so as t...

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Autores principales: Wang, Guangzhao, Zhou, Feng, Yuan, Binfang, Xiao, Shuyuan, Kuang, Anlong, Zhong, Mingmin, Dang, Suihu, Long, Xiaojiang, Zhang, Wanli
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6409938/
https://www.ncbi.nlm.nih.gov/pubmed/30759762
http://dx.doi.org/10.3390/nano9020244
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author Wang, Guangzhao
Zhou, Feng
Yuan, Binfang
Xiao, Shuyuan
Kuang, Anlong
Zhong, Mingmin
Dang, Suihu
Long, Xiaojiang
Zhang, Wanli
author_facet Wang, Guangzhao
Zhou, Feng
Yuan, Binfang
Xiao, Shuyuan
Kuang, Anlong
Zhong, Mingmin
Dang, Suihu
Long, Xiaojiang
Zhang, Wanli
author_sort Wang, Guangzhao
collection PubMed
description By means of a hybrid density functional, we comprehensively investigate the energetic, electronic, optical properties, and band edge alignments of two-dimensional (2D) CdS/g-C [Formula: see text] N [Formula: see text] heterostructures by considering the effect of biaxial strain and pH value, so as to improve the photocatalytic activity. The results reveal that a CdS monolayer weakly contacts with g-C [Formula: see text] N [Formula: see text] , forming a type II van der Waals (vdW) heterostructure. The narrow bandgap makes CdS/g-C [Formula: see text] N [Formula: see text] suitable for absorbing visible light and the induced built-in electric field between the interface promotes the effective separation of photogenerated carriers. Through applying the biaxial strain, the interface adhesion energy, bandgap, and band edge positions, in contrast with water, redox levels of CdS/g-C [Formula: see text] N [Formula: see text] can be obviously adjusted. Especially, the pH of electrolyte also significantly influences the photocatalytic performance of CdS/g-C [Formula: see text] N [Formula: see text]. When pH is smaller than 6.5, the band edge alignments of CdS/g-C [Formula: see text] N [Formula: see text] are thermodynamically beneficial for oxygen and hydrogen generation. Our findings offer a theoretical basis to develop g-C [Formula: see text] N [Formula: see text]-based water-splitting photocatalysts.
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spelling pubmed-64099382019-03-11 Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study Wang, Guangzhao Zhou, Feng Yuan, Binfang Xiao, Shuyuan Kuang, Anlong Zhong, Mingmin Dang, Suihu Long, Xiaojiang Zhang, Wanli Nanomaterials (Basel) Article By means of a hybrid density functional, we comprehensively investigate the energetic, electronic, optical properties, and band edge alignments of two-dimensional (2D) CdS/g-C [Formula: see text] N [Formula: see text] heterostructures by considering the effect of biaxial strain and pH value, so as to improve the photocatalytic activity. The results reveal that a CdS monolayer weakly contacts with g-C [Formula: see text] N [Formula: see text] , forming a type II van der Waals (vdW) heterostructure. The narrow bandgap makes CdS/g-C [Formula: see text] N [Formula: see text] suitable for absorbing visible light and the induced built-in electric field between the interface promotes the effective separation of photogenerated carriers. Through applying the biaxial strain, the interface adhesion energy, bandgap, and band edge positions, in contrast with water, redox levels of CdS/g-C [Formula: see text] N [Formula: see text] can be obviously adjusted. Especially, the pH of electrolyte also significantly influences the photocatalytic performance of CdS/g-C [Formula: see text] N [Formula: see text]. When pH is smaller than 6.5, the band edge alignments of CdS/g-C [Formula: see text] N [Formula: see text] are thermodynamically beneficial for oxygen and hydrogen generation. Our findings offer a theoretical basis to develop g-C [Formula: see text] N [Formula: see text]-based water-splitting photocatalysts. MDPI 2019-02-12 /pmc/articles/PMC6409938/ /pubmed/30759762 http://dx.doi.org/10.3390/nano9020244 Text en © 2019 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Wang, Guangzhao
Zhou, Feng
Yuan, Binfang
Xiao, Shuyuan
Kuang, Anlong
Zhong, Mingmin
Dang, Suihu
Long, Xiaojiang
Zhang, Wanli
Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study
title Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study
title_full Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study
title_fullStr Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study
title_full_unstemmed Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study
title_short Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C(3)N(4): A Hybrid Density Functional Study
title_sort strain-tunable visible-light-responsive photocatalytic properties of two-dimensional cds/g-c(3)n(4): a hybrid density functional study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6409938/
https://www.ncbi.nlm.nih.gov/pubmed/30759762
http://dx.doi.org/10.3390/nano9020244
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