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Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures
In this work, graphene-like ZnO (g-ZnO)-based two-dimensional (2D) heterostructures (ZnO/WS [Formula: see text] and ZnO/WSe [Formula: see text]) were designed as water-splitting photocatalysts based on the hybrid density functional. The dependence of photocatalytic properties on the rotation angles...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2018
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6027503/ https://www.ncbi.nlm.nih.gov/pubmed/29843397 http://dx.doi.org/10.3390/nano8060374 |
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author | Wang, Guangzhao Li, Dengfeng Sun, Qilong Dang, Suihu Zhong, Mingmin Xiao, Shuyuan Liu, Guoshuai |
author_facet | Wang, Guangzhao Li, Dengfeng Sun, Qilong Dang, Suihu Zhong, Mingmin Xiao, Shuyuan Liu, Guoshuai |
author_sort | Wang, Guangzhao |
collection | PubMed |
description | In this work, graphene-like ZnO (g-ZnO)-based two-dimensional (2D) heterostructures (ZnO/WS [Formula: see text] and ZnO/WSe [Formula: see text]) were designed as water-splitting photocatalysts based on the hybrid density functional. The dependence of photocatalytic properties on the rotation angles and biaxial strains were investigated. The bandgaps of ZnO/WS [Formula: see text] and ZnO/WSe [Formula: see text] are not obviously affected by rotation angles but by strains. The ZnO/WS [Formula: see text] heterostructures with appropriate rotation angles and strains are promising visible water-splitting photocatalysts due to their appropriate bandgap for visible absorption, proper band edge alignment, and effective separation of carriers, while the water oxygen process of the ZnO/WSe [Formula: see text] heterostructures is limited by their band edge positions. The findings pave the way to efficient g-ZnO-based 2D visible water-splitting materials. |
format | Online Article Text |
id | pubmed-6027503 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2018 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-60275032018-07-13 Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures Wang, Guangzhao Li, Dengfeng Sun, Qilong Dang, Suihu Zhong, Mingmin Xiao, Shuyuan Liu, Guoshuai Nanomaterials (Basel) Article In this work, graphene-like ZnO (g-ZnO)-based two-dimensional (2D) heterostructures (ZnO/WS [Formula: see text] and ZnO/WSe [Formula: see text]) were designed as water-splitting photocatalysts based on the hybrid density functional. The dependence of photocatalytic properties on the rotation angles and biaxial strains were investigated. The bandgaps of ZnO/WS [Formula: see text] and ZnO/WSe [Formula: see text] are not obviously affected by rotation angles but by strains. The ZnO/WS [Formula: see text] heterostructures with appropriate rotation angles and strains are promising visible water-splitting photocatalysts due to their appropriate bandgap for visible absorption, proper band edge alignment, and effective separation of carriers, while the water oxygen process of the ZnO/WSe [Formula: see text] heterostructures is limited by their band edge positions. The findings pave the way to efficient g-ZnO-based 2D visible water-splitting materials. MDPI 2018-05-28 /pmc/articles/PMC6027503/ /pubmed/29843397 http://dx.doi.org/10.3390/nano8060374 Text en © 2018 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 Li, Dengfeng Sun, Qilong Dang, Suihu Zhong, Mingmin Xiao, Shuyuan Liu, Guoshuai Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
title | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
title_full | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
title_fullStr | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
title_full_unstemmed | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
title_short | Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures |
title_sort | hybrid density functional study on the photocatalytic properties of two-dimensional g-zno based heterostructures |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6027503/ https://www.ncbi.nlm.nih.gov/pubmed/29843397 http://dx.doi.org/10.3390/nano8060374 |
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