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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...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2019
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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. |
format | Online Article Text |
id | pubmed-6409938 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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