GaS 0.5 Te 0.5 monolayer as an efficient water splitting photocatalyst
Herein, two-dimensional materials for photocatalytic water splitting are drawing more attention due to the larger surface areas for photocatalytic reactions and shorter migration distances for photogenerated carriers. In this present study, we systematically investigated the fundamental electronic p...
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Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2017-06, Vol.19 (23), p.15394-15402 |
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creator | Bai, Yujie Zhang, Qinfang Luo, Gaixia Bu, Yali Zhu, Lei Fan, Lele Wang, Baolin |
description | Herein, two-dimensional materials for photocatalytic water splitting are drawing more attention due to the larger surface areas for photocatalytic reactions and shorter migration distances for photogenerated carriers. In this present study, we systematically investigated the fundamental electronic properties of GaS
Te
monolayers (x = 0, 0.125, 0.25, 0.5, 0.75, 0.875, and 1) for water splitting based on density functional theory (DFT) using the HSE06 functional. The simulation of the defect formation energy under each experimental synthetic condition shows that the Te substitutional impurity in GaS can be relatively easily realized under Ga-rich conditions. Our results show that the GaS
Te
monolayer is a direct band gap (2.09 eV) semiconductor, which is attributed to the elevation of Te p
/p
states at the Γ point by the strain effect. Moreover, the GaS
Te
monolayer has appropriate band edge alignment with respect to the water redox potentials in both acidic and neutral environments. Additionally, the carrier effective mass of the GaS
Te
monolayer along the direction of Γ → K is smaller than those of pristine GaS and GaTe monolayers, which can cause the carriers to quickly transfer from the photogenerated center to the surface of the photocatalyst. These results imply that the GaS
Te
monolayer is a promising candidate as a visible-light water splitting photocatalyst, which should be properly synthesized and tested in further experimental investigations. |
doi_str_mv | 10.1039/c7cp01627a |
format | Article |
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Te
monolayers (x = 0, 0.125, 0.25, 0.5, 0.75, 0.875, and 1) for water splitting based on density functional theory (DFT) using the HSE06 functional. The simulation of the defect formation energy under each experimental synthetic condition shows that the Te substitutional impurity in GaS can be relatively easily realized under Ga-rich conditions. Our results show that the GaS
Te
monolayer is a direct band gap (2.09 eV) semiconductor, which is attributed to the elevation of Te p
/p
states at the Γ point by the strain effect. Moreover, the GaS
Te
monolayer has appropriate band edge alignment with respect to the water redox potentials in both acidic and neutral environments. Additionally, the carrier effective mass of the GaS
Te
monolayer along the direction of Γ → K is smaller than those of pristine GaS and GaTe monolayers, which can cause the carriers to quickly transfer from the photogenerated center to the surface of the photocatalyst. These results imply that the GaS
Te
monolayer is a promising candidate as a visible-light water splitting photocatalyst, which should be properly synthesized and tested in further experimental investigations.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/c7cp01627a</identifier><identifier>PMID: 28580468</identifier><language>eng</language><publisher>England</publisher><ispartof>Physical chemistry chemical physics : PCCP, 2017-06, Vol.19 (23), p.15394-15402</ispartof><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c998-dc35d3ef73e045cbb99d8d0bea9a3f89810035c1699197829f5d8a64ba8406a83</citedby><cites>FETCH-LOGICAL-c998-dc35d3ef73e045cbb99d8d0bea9a3f89810035c1699197829f5d8a64ba8406a83</cites><orcidid>0000-0003-3233-3400</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,27923,27924</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/28580468$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Bai, Yujie</creatorcontrib><creatorcontrib>Zhang, Qinfang</creatorcontrib><creatorcontrib>Luo, Gaixia</creatorcontrib><creatorcontrib>Bu, Yali</creatorcontrib><creatorcontrib>Zhu, Lei</creatorcontrib><creatorcontrib>Fan, Lele</creatorcontrib><creatorcontrib>Wang, Baolin</creatorcontrib><title>GaS 0.5 Te 0.5 monolayer as an efficient water splitting photocatalyst</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Herein, two-dimensional materials for photocatalytic water splitting are drawing more attention due to the larger surface areas for photocatalytic reactions and shorter migration distances for photogenerated carriers. In this present study, we systematically investigated the fundamental electronic properties of GaS
Te
monolayers (x = 0, 0.125, 0.25, 0.5, 0.75, 0.875, and 1) for water splitting based on density functional theory (DFT) using the HSE06 functional. The simulation of the defect formation energy under each experimental synthetic condition shows that the Te substitutional impurity in GaS can be relatively easily realized under Ga-rich conditions. Our results show that the GaS
Te
monolayer is a direct band gap (2.09 eV) semiconductor, which is attributed to the elevation of Te p
/p
states at the Γ point by the strain effect. Moreover, the GaS
Te
monolayer has appropriate band edge alignment with respect to the water redox potentials in both acidic and neutral environments. Additionally, the carrier effective mass of the GaS
Te
monolayer along the direction of Γ → K is smaller than those of pristine GaS and GaTe monolayers, which can cause the carriers to quickly transfer from the photogenerated center to the surface of the photocatalyst. These results imply that the GaS
Te
monolayer is a promising candidate as a visible-light water splitting photocatalyst, which should be properly synthesized and tested in further experimental investigations.</description><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNo9kE1Lw0AYhBdRbK1e_AGyZyH13Wz261iCrUJBwdzDm82uRtIkZFck_97aak8zDA8DM4TcMlgy4ObBKjsAk6nCMzJnmeSJAZ2dn7ySM3IVwicAMMH4JZmlWmjIpJ6T9QbfKCwFLdxBdn3Xtzi5kWKg2FHnfWMb10X6jXGfhqFtYmy6dzp89LG3GLGdQrwmFx7b4G7-dEGK9WORPyXbl81zvtom1hid1JaLmjuvuINM2KoyptY1VA4Ncq-NZgBcWCaNYUbp1HhRa5RZhToDiZovyP2x1o59CKPz5TA2OxynkkH5-0WZq_z18MVqD98d4eGr2rn6hP6P5z-bgFgo</recordid><startdate>20170614</startdate><enddate>20170614</enddate><creator>Bai, Yujie</creator><creator>Zhang, Qinfang</creator><creator>Luo, Gaixia</creator><creator>Bu, Yali</creator><creator>Zhu, Lei</creator><creator>Fan, Lele</creator><creator>Wang, Baolin</creator><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0003-3233-3400</orcidid></search><sort><creationdate>20170614</creationdate><title>GaS 0.5 Te 0.5 monolayer as an efficient water splitting photocatalyst</title><author>Bai, Yujie ; Zhang, Qinfang ; Luo, Gaixia ; Bu, Yali ; Zhu, Lei ; Fan, Lele ; Wang, Baolin</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c998-dc35d3ef73e045cbb99d8d0bea9a3f89810035c1699197829f5d8a64ba8406a83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Bai, Yujie</creatorcontrib><creatorcontrib>Zhang, Qinfang</creatorcontrib><creatorcontrib>Luo, Gaixia</creatorcontrib><creatorcontrib>Bu, Yali</creatorcontrib><creatorcontrib>Zhu, Lei</creatorcontrib><creatorcontrib>Fan, Lele</creatorcontrib><creatorcontrib>Wang, Baolin</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Bai, Yujie</au><au>Zhang, Qinfang</au><au>Luo, Gaixia</au><au>Bu, Yali</au><au>Zhu, Lei</au><au>Fan, Lele</au><au>Wang, Baolin</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>GaS 0.5 Te 0.5 monolayer as an efficient water splitting photocatalyst</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2017-06-14</date><risdate>2017</risdate><volume>19</volume><issue>23</issue><spage>15394</spage><epage>15402</epage><pages>15394-15402</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Herein, two-dimensional materials for photocatalytic water splitting are drawing more attention due to the larger surface areas for photocatalytic reactions and shorter migration distances for photogenerated carriers. In this present study, we systematically investigated the fundamental electronic properties of GaS
Te
monolayers (x = 0, 0.125, 0.25, 0.5, 0.75, 0.875, and 1) for water splitting based on density functional theory (DFT) using the HSE06 functional. The simulation of the defect formation energy under each experimental synthetic condition shows that the Te substitutional impurity in GaS can be relatively easily realized under Ga-rich conditions. Our results show that the GaS
Te
monolayer is a direct band gap (2.09 eV) semiconductor, which is attributed to the elevation of Te p
/p
states at the Γ point by the strain effect. Moreover, the GaS
Te
monolayer has appropriate band edge alignment with respect to the water redox potentials in both acidic and neutral environments. Additionally, the carrier effective mass of the GaS
Te
monolayer along the direction of Γ → K is smaller than those of pristine GaS and GaTe monolayers, which can cause the carriers to quickly transfer from the photogenerated center to the surface of the photocatalyst. These results imply that the GaS
Te
monolayer is a promising candidate as a visible-light water splitting photocatalyst, which should be properly synthesized and tested in further experimental investigations.</abstract><cop>England</cop><pmid>28580468</pmid><doi>10.1039/c7cp01627a</doi><tpages>9</tpages><orcidid>https://orcid.org/0000-0003-3233-3400</orcidid></addata></record> |
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source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
title | GaS 0.5 Te 0.5 monolayer as an efficient water splitting photocatalyst |
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