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Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers
Janus monolayers with breaking out-of-plane structural symmetries and spontaneous electric polarizations offer new possibilities in the field of two-dimensional materials. Due to the depletion of fossil fuels and serious environmental problems, there has been a growing interest in the conversion of...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033172/ https://www.ncbi.nlm.nih.gov/pubmed/35479691 http://dx.doi.org/10.1039/d1ra02324a |
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author | Ahmad, Iqtidar Shahid, Ismail Ali, Anwar Gao, Lei Cai, Jinming |
author_facet | Ahmad, Iqtidar Shahid, Ismail Ali, Anwar Gao, Lei Cai, Jinming |
author_sort | Ahmad, Iqtidar |
collection | PubMed |
description | Janus monolayers with breaking out-of-plane structural symmetries and spontaneous electric polarizations offer new possibilities in the field of two-dimensional materials. Due to the depletion of fossil fuels and serious environmental problems, there has been a growing interest in the conversion of water and solar energy into H(2) fuels in recent years. In this research, Janus XGaInY (X, Y = S, Se and Te) monolayers are predicted as promising solar-water-splitting photocatalysts. Based on first-principles calculations, the electronic, mechanical, optical and photocatalytic properties of Janus XGaInY (X, Y = S, Se and Te) monolayers are investigated. These Janus monolayers are structurally stable semiconductors with indirect bandgaps, except for SGaInSe, SGaInTe, TeGaInS and SeGaInTe. Their energy bandgaps extend from 0.74 to 2.66 eV at a hybrid density functional level, which is crucial for broadband photoresponses. Moreover, these Janus monolayers not only show strong light absorption coefficients greater than 10(4) cm(−1) in the visible and ultraviolet regions but possess suitable band edge positions for water splitting. Our findings reveal that these Janus monolayers have a potential for application in the fields of optoelectronic and photocatalysis. |
format | Online Article Text |
id | pubmed-9033172 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-90331722022-04-26 Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers Ahmad, Iqtidar Shahid, Ismail Ali, Anwar Gao, Lei Cai, Jinming RSC Adv Chemistry Janus monolayers with breaking out-of-plane structural symmetries and spontaneous electric polarizations offer new possibilities in the field of two-dimensional materials. Due to the depletion of fossil fuels and serious environmental problems, there has been a growing interest in the conversion of water and solar energy into H(2) fuels in recent years. In this research, Janus XGaInY (X, Y = S, Se and Te) monolayers are predicted as promising solar-water-splitting photocatalysts. Based on first-principles calculations, the electronic, mechanical, optical and photocatalytic properties of Janus XGaInY (X, Y = S, Se and Te) monolayers are investigated. These Janus monolayers are structurally stable semiconductors with indirect bandgaps, except for SGaInSe, SGaInTe, TeGaInS and SeGaInTe. Their energy bandgaps extend from 0.74 to 2.66 eV at a hybrid density functional level, which is crucial for broadband photoresponses. Moreover, these Janus monolayers not only show strong light absorption coefficients greater than 10(4) cm(−1) in the visible and ultraviolet regions but possess suitable band edge positions for water splitting. Our findings reveal that these Janus monolayers have a potential for application in the fields of optoelectronic and photocatalysis. The Royal Society of Chemistry 2021-05-11 /pmc/articles/PMC9033172/ /pubmed/35479691 http://dx.doi.org/10.1039/d1ra02324a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Ahmad, Iqtidar Shahid, Ismail Ali, Anwar Gao, Lei Cai, Jinming Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers |
title | Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers |
title_full | Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers |
title_fullStr | Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers |
title_full_unstemmed | Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers |
title_short | Electronic, mechanical, optical and photocatalytic properties of two-dimensional Janus XGaInY (X, Y ;= S, Se and Te) monolayers |
title_sort | electronic, mechanical, optical and photocatalytic properties of two-dimensional janus xgainy (x, y ;= s, se and te) monolayers |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9033172/ https://www.ncbi.nlm.nih.gov/pubmed/35479691 http://dx.doi.org/10.1039/d1ra02324a |
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