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Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe
Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristics, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles calculations, we reveal that perfect InSe possesses high c...
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| Published in: | Journal of materials chemistry. C, Materials for optical and electronic devices Materials for optical and electronic devices, 2018, Vol.6 (3), p.518-525 |
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| cites | cdi_FETCH-LOGICAL-c259t-d02b0dcfba614d6f9ecc1301d4a7a0276755d1f51f641fb22ae033f4237462a23 |
| container_end_page | 525 |
| container_issue | 3 |
| container_start_page | 518 |
| container_title | Journal of materials chemistry. C, Materials for optical and electronic devices |
| container_volume | 6 |
| creator | Kistanov, Andrey A. Cai, Yongqing Zhou, Kun Dmitriev, Sergey V. Zhang, Yong-Wei |
| description | Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristics, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles calculations, we reveal that perfect InSe possesses high chemical stability against oxidation, superior to MoS
2
. However, the presence of intrinsic Se vacancy (V
Se
) and light illumination can markedly affect its surface activity. In particular, the excess electrons associated with the exposed In atoms at the V
Se
site under illumination are able to remarkably reduce the dissociation barrier of O
2
to ∼0.2 eV. Moreover, under ambient conditions, the splitting of O
2
enables the formation of substitutional (apical) oxygen atomic species, which further cause the trapping and subsequent rapid splitting of H
2
O molecules and ultimately the formation of hydroxyl groups. Our findings uncover the causes and underlying mechanisms of InSe surface degradation
via
defect-photo-promoted oxidations. Such results will be beneficial in developing strategies for the storage of the InSe material and its applications for surface passivation with boron nitride, graphene or In-based oxide layers. |
| doi_str_mv | 10.1039/C7TC04738J |
| format | article |
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2
. However, the presence of intrinsic Se vacancy (V
Se
) and light illumination can markedly affect its surface activity. In particular, the excess electrons associated with the exposed In atoms at the V
Se
site under illumination are able to remarkably reduce the dissociation barrier of O
2
to ∼0.2 eV. Moreover, under ambient conditions, the splitting of O
2
enables the formation of substitutional (apical) oxygen atomic species, which further cause the trapping and subsequent rapid splitting of H
2
O molecules and ultimately the formation of hydroxyl groups. Our findings uncover the causes and underlying mechanisms of InSe surface degradation
via
defect-photo-promoted oxidations. Such results will be beneficial in developing strategies for the storage of the InSe material and its applications for surface passivation with boron nitride, graphene or In-based oxide layers.</description><identifier>ISSN: 2050-7526</identifier><identifier>EISSN: 2050-7534</identifier><identifier>DOI: 10.1039/C7TC04738J</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Atomic structure ; Boron nitride ; First principles ; Hydroxyl groups ; Illumination ; Light ; Molybdenum disulfide ; Oxidation ; Photodegradation ; Selenium ; Splitting</subject><ispartof>Journal of materials chemistry. C, Materials for optical and electronic devices, 2018, Vol.6 (3), p.518-525</ispartof><rights>Copyright Royal Society of Chemistry 2018</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c259t-d02b0dcfba614d6f9ecc1301d4a7a0276755d1f51f641fb22ae033f4237462a23</citedby><cites>FETCH-LOGICAL-c259t-d02b0dcfba614d6f9ecc1301d4a7a0276755d1f51f641fb22ae033f4237462a23</cites><orcidid>0000-0002-3047-0869 ; 0000-0001-6175-5296</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,4043,27956,27957,27958</link.rule.ids></links><search><creatorcontrib>Kistanov, Andrey A.</creatorcontrib><creatorcontrib>Cai, Yongqing</creatorcontrib><creatorcontrib>Zhou, Kun</creatorcontrib><creatorcontrib>Dmitriev, Sergey V.</creatorcontrib><creatorcontrib>Zhang, Yong-Wei</creatorcontrib><title>Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe</title><title>Journal of materials chemistry. C, Materials for optical and electronic devices</title><description>Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristics, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles calculations, we reveal that perfect InSe possesses high chemical stability against oxidation, superior to MoS
2
. However, the presence of intrinsic Se vacancy (V
Se
) and light illumination can markedly affect its surface activity. In particular, the excess electrons associated with the exposed In atoms at the V
Se
site under illumination are able to remarkably reduce the dissociation barrier of O
2
to ∼0.2 eV. Moreover, under ambient conditions, the splitting of O
2
enables the formation of substitutional (apical) oxygen atomic species, which further cause the trapping and subsequent rapid splitting of H
2
O molecules and ultimately the formation of hydroxyl groups. Our findings uncover the causes and underlying mechanisms of InSe surface degradation
via
defect-photo-promoted oxidations. Such results will be beneficial in developing strategies for the storage of the InSe material and its applications for surface passivation with boron nitride, graphene or In-based oxide layers.</description><subject>Atomic structure</subject><subject>Boron nitride</subject><subject>First principles</subject><subject>Hydroxyl groups</subject><subject>Illumination</subject><subject>Light</subject><subject>Molybdenum disulfide</subject><subject>Oxidation</subject><subject>Photodegradation</subject><subject>Selenium</subject><subject>Splitting</subject><issn>2050-7526</issn><issn>2050-7534</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNpFUE1Lw0AUXETBUnvxFwS8CatvP7KbHEvwo1LwYPUaNvvRbmmydTcB_femtui7vDfMzBsYhK4J3BFg5X0lVxVwyYqXMzShkAOWOePnfzcVl2iW0hbGKYgoRDlBH_M-tF7jpNXOZq3VG9X51KYsuMxYZ3WPM9WZbOfXmx77zgzamix8eaN6H7pfzth1VCc82hbdm71CF07tkp2d9hS9Pz6sqme8fH1aVPMl1jQve2yANmC0a5Qg3AhXWq0JA2K4kgqoFDLPDXE5cYIT11CqLDDmOGWSC6oom6Kb4999DJ-DTX29DUPsxsiaAoESREEOqtujSseQUrSu3kffqvhdE6gP1dX_1bEfxfRflw</recordid><startdate>2018</startdate><enddate>2018</enddate><creator>Kistanov, Andrey A.</creator><creator>Cai, Yongqing</creator><creator>Zhou, Kun</creator><creator>Dmitriev, Sergey V.</creator><creator>Zhang, Yong-Wei</creator><general>Royal Society of Chemistry</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SP</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope><orcidid>https://orcid.org/0000-0002-3047-0869</orcidid><orcidid>https://orcid.org/0000-0001-6175-5296</orcidid></search><sort><creationdate>2018</creationdate><title>Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe</title><author>Kistanov, Andrey A. ; Cai, Yongqing ; Zhou, Kun ; Dmitriev, Sergey V. ; Zhang, Yong-Wei</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c259t-d02b0dcfba614d6f9ecc1301d4a7a0276755d1f51f641fb22ae033f4237462a23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Atomic structure</topic><topic>Boron nitride</topic><topic>First principles</topic><topic>Hydroxyl groups</topic><topic>Illumination</topic><topic>Light</topic><topic>Molybdenum disulfide</topic><topic>Oxidation</topic><topic>Photodegradation</topic><topic>Selenium</topic><topic>Splitting</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kistanov, Andrey A.</creatorcontrib><creatorcontrib>Cai, Yongqing</creatorcontrib><creatorcontrib>Zhou, Kun</creatorcontrib><creatorcontrib>Dmitriev, Sergey V.</creatorcontrib><creatorcontrib>Zhang, Yong-Wei</creatorcontrib><collection>CrossRef</collection><collection>Electronics & Communications Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of materials chemistry. C, Materials for optical and electronic devices</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kistanov, Andrey A.</au><au>Cai, Yongqing</au><au>Zhou, Kun</au><au>Dmitriev, Sergey V.</au><au>Zhang, Yong-Wei</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe</atitle><jtitle>Journal of materials chemistry. C, Materials for optical and electronic devices</jtitle><date>2018</date><risdate>2018</risdate><volume>6</volume><issue>3</issue><spage>518</spage><epage>525</epage><pages>518-525</pages><issn>2050-7526</issn><eissn>2050-7534</eissn><abstract>Layered indium selenide (InSe), a new two-dimensional (2D) material with a hexagonal structure and semiconducting characteristics, is gaining increasing attention owing to its intriguing electronic properties. Here, by using first-principles calculations, we reveal that perfect InSe possesses high chemical stability against oxidation, superior to MoS
2
. However, the presence of intrinsic Se vacancy (V
Se
) and light illumination can markedly affect its surface activity. In particular, the excess electrons associated with the exposed In atoms at the V
Se
site under illumination are able to remarkably reduce the dissociation barrier of O
2
to ∼0.2 eV. Moreover, under ambient conditions, the splitting of O
2
enables the formation of substitutional (apical) oxygen atomic species, which further cause the trapping and subsequent rapid splitting of H
2
O molecules and ultimately the formation of hydroxyl groups. Our findings uncover the causes and underlying mechanisms of InSe surface degradation
via
defect-photo-promoted oxidations. Such results will be beneficial in developing strategies for the storage of the InSe material and its applications for surface passivation with boron nitride, graphene or In-based oxide layers.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/C7TC04738J</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-3047-0869</orcidid><orcidid>https://orcid.org/0000-0001-6175-5296</orcidid></addata></record> |
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| identifier | ISSN: 2050-7526 |
| ispartof | Journal of materials chemistry. C, Materials for optical and electronic devices, 2018, Vol.6 (3), p.518-525 |
| issn | 2050-7526 2050-7534 |
| language | eng |
| recordid | cdi_proquest_journals_2010906812 |
| source | Royal Society of Chemistry |
| subjects | Atomic structure Boron nitride First principles Hydroxyl groups Illumination Light Molybdenum disulfide Oxidation Photodegradation Selenium Splitting |
| title | Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe |
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