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Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials
This paper investigated the electronic properties and photoresponse of two-dimensional SnX (X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these are large band gap semiconducting materials with an indirect b...
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| Published in: | Journal of physics. Condensed matter 2024-03, Vol.36 (11), p.115701 |
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| cites | cdi_FETCH-LOGICAL-c405t-b1a0d12e1e96b2c5bce97ba782a18e8ab7f9f0c630fdabd378bee936a8d46b7e3 |
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| container_issue | 11 |
| container_start_page | 115701 |
| container_title | Journal of physics. Condensed matter |
| container_volume | 36 |
| creator | Kumar, Vipin Jeon, Hwajun Kumar, Pushpendra Trung, Le Gia Ahuja, Rajeev Gwag, Jin Seog |
| description | This paper investigated the electronic properties and photoresponse of two-dimensional SnX
(X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these are large band gap semiconducting materials with an indirect band gap. The studied chemical bonding mechanism shows the existence of the hybrid bonding of ionic and covalent bonds in these dihalide materials. The valence band (VB) and conduction band (CB) edge positions are also estimated, using the concept of electronegativity and band gap, to investigate the photocatalytic activity of SnX
. Next, we investigated the polarization and energy-dependent dielectric and optical functions along the crystallographic axes of these materials in the linear response approach of the perturbing incident oscillating light field. These materials exhibit an anisotropic behavior of these functions, especially in the high-energy visible and low-energy ultraviolet (UV) regions. The absorption of incident light photons is very fast in SnI
than SnBr
and SnCl
in the low-energy UV region. It demonstrates the higher absorption coefficient and optical conductivity in Snl
. The obtained average static refractive index of SnCl
is comparable to that of glass (1.5), showing its application as transparent material. The low reflection coefficient, less than 20%, makes them superior for antireflection coating materials in the infrared and visible regions. The prominent energy loss peaks show the existence of plasmon resonances in these materials. The most of losses occur in the UV region. The investigated electronic and photoresponse properties indicate that these Sn-based dihalide materials are excellent for electronic devices and optoelectronic applications. Also, the calculated VB and CB edge positions with respect to the normal hydrogen electrode show the favorable water-splitting capability of these materials. |
| doi_str_mv | 10.1088/1361-648X/ad1138 |
| format | article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_crossref_primary_10_1088_1361_648X_ad1138</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2896810106</sourcerecordid><originalsourceid>FETCH-LOGICAL-c405t-b1a0d12e1e96b2c5bce97ba782a18e8ab7f9f0c630fdabd378bee936a8d46b7e3</originalsourceid><addsrcrecordid>eNp1kUFv1DAQhS0Eokvhzgn5xlbatHacOM6Bw7IFWqkShxa0t5EdT8BVEgc7UdV_j1cpizggWXqS9c2z5z1C3nJ2zplSF1xInslC7S-05VyoZ2R1vHpOVqwuRaZqVZyQVzHeM8YKJYqX5EQoJkqhxIp028FFPwU_uoaOSTBMDiP1LZ0efGZdj0N0ftAdXeeXZ3RyA7Xup-6cRbq-Hfb5hu7pB7rrNvRj2NDrM9r7wXf6EQM1btDhkfZ6wuB0F1-TF20SfPOkp-Tb5093u6vs5uuX6932JmsKVk6Z4ZpZniPHWpq8KU2DdWV0pXLNFSptqrZuWSMFa602VlTKINZCamULaSoUp2Sz-MYHHGcDY3B9-gh47eDSfd-CDz9gnqHM80qIhK8XPO3_a8Y4Qe9ig12nB_RzhFzVUnHGmUwoW9Am-BgDtkdvzuBQCRzyh0P-sFSSRt49uc-mR3sc-NNBAt4vgPMj3Ps5pLAjND0ICZynU1aMw2jbv3v9Q_735d-hR6F5</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2896810106</pqid></control><display><type>article</type><title>Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials</title><source>Institute of Physics:Jisc Collections:IOP Publishing Read and Publish 2024-2025 (Reading List)</source><creator>Kumar, Vipin ; Jeon, Hwajun ; Kumar, Pushpendra ; Trung, Le Gia ; Ahuja, Rajeev ; Gwag, Jin Seog</creator><creatorcontrib>Kumar, Vipin ; Jeon, Hwajun ; Kumar, Pushpendra ; Trung, Le Gia ; Ahuja, Rajeev ; Gwag, Jin Seog</creatorcontrib><description>This paper investigated the electronic properties and photoresponse of two-dimensional SnX
(X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these are large band gap semiconducting materials with an indirect band gap. The studied chemical bonding mechanism shows the existence of the hybrid bonding of ionic and covalent bonds in these dihalide materials. The valence band (VB) and conduction band (CB) edge positions are also estimated, using the concept of electronegativity and band gap, to investigate the photocatalytic activity of SnX
. Next, we investigated the polarization and energy-dependent dielectric and optical functions along the crystallographic axes of these materials in the linear response approach of the perturbing incident oscillating light field. These materials exhibit an anisotropic behavior of these functions, especially in the high-energy visible and low-energy ultraviolet (UV) regions. The absorption of incident light photons is very fast in SnI
than SnBr
and SnCl
in the low-energy UV region. It demonstrates the higher absorption coefficient and optical conductivity in Snl
. The obtained average static refractive index of SnCl
is comparable to that of glass (1.5), showing its application as transparent material. The low reflection coefficient, less than 20%, makes them superior for antireflection coating materials in the infrared and visible regions. The prominent energy loss peaks show the existence of plasmon resonances in these materials. The most of losses occur in the UV region. The investigated electronic and photoresponse properties indicate that these Sn-based dihalide materials are excellent for electronic devices and optoelectronic applications. Also, the calculated VB and CB edge positions with respect to the normal hydrogen electrode show the favorable water-splitting capability of these materials.</description><identifier>ISSN: 0953-8984</identifier><identifier>ISSN: 1361-648X</identifier><identifier>EISSN: 1361-648X</identifier><identifier>DOI: 10.1088/1361-648X/ad1138</identifier><identifier>PMID: 38035383</identifier><identifier>CODEN: JCOMEL</identifier><language>eng</language><publisher>England: IOP Publishing</publisher><subject>2D materials ; anisotropic properties ; density functional theory ; dielectric properties ; optical properties</subject><ispartof>Journal of physics. Condensed matter, 2024-03, Vol.36 (11), p.115701</ispartof><rights>2023 IOP Publishing Ltd</rights><rights>2023 IOP Publishing Ltd.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c405t-b1a0d12e1e96b2c5bce97ba782a18e8ab7f9f0c630fdabd378bee936a8d46b7e3</citedby><cites>FETCH-LOGICAL-c405t-b1a0d12e1e96b2c5bce97ba782a18e8ab7f9f0c630fdabd378bee936a8d46b7e3</cites><orcidid>0000-0002-1282-1709 ; 0000-0002-2211-2607 ; 0000-0002-9699-5676 ; 0000-0003-1231-9994</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,315,786,790,891,27957,27958</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/38035383$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-522733$$DView record from Swedish Publication Index$$Hfree_for_read</backlink></links><search><creatorcontrib>Kumar, Vipin</creatorcontrib><creatorcontrib>Jeon, Hwajun</creatorcontrib><creatorcontrib>Kumar, Pushpendra</creatorcontrib><creatorcontrib>Trung, Le Gia</creatorcontrib><creatorcontrib>Ahuja, Rajeev</creatorcontrib><creatorcontrib>Gwag, Jin Seog</creatorcontrib><title>Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials</title><title>Journal of physics. Condensed matter</title><addtitle>JPhysCM</addtitle><addtitle>J. Phys.: Condens. Matter</addtitle><description>This paper investigated the electronic properties and photoresponse of two-dimensional SnX
(X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these are large band gap semiconducting materials with an indirect band gap. The studied chemical bonding mechanism shows the existence of the hybrid bonding of ionic and covalent bonds in these dihalide materials. The valence band (VB) and conduction band (CB) edge positions are also estimated, using the concept of electronegativity and band gap, to investigate the photocatalytic activity of SnX
. Next, we investigated the polarization and energy-dependent dielectric and optical functions along the crystallographic axes of these materials in the linear response approach of the perturbing incident oscillating light field. These materials exhibit an anisotropic behavior of these functions, especially in the high-energy visible and low-energy ultraviolet (UV) regions. The absorption of incident light photons is very fast in SnI
than SnBr
and SnCl
in the low-energy UV region. It demonstrates the higher absorption coefficient and optical conductivity in Snl
. The obtained average static refractive index of SnCl
is comparable to that of glass (1.5), showing its application as transparent material. The low reflection coefficient, less than 20%, makes them superior for antireflection coating materials in the infrared and visible regions. The prominent energy loss peaks show the existence of plasmon resonances in these materials. The most of losses occur in the UV region. The investigated electronic and photoresponse properties indicate that these Sn-based dihalide materials are excellent for electronic devices and optoelectronic applications. Also, the calculated VB and CB edge positions with respect to the normal hydrogen electrode show the favorable water-splitting capability of these materials.</description><subject>2D materials</subject><subject>anisotropic properties</subject><subject>density functional theory</subject><subject>dielectric properties</subject><subject>optical properties</subject><issn>0953-8984</issn><issn>1361-648X</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNp1kUFv1DAQhS0Eokvhzgn5xlbatHacOM6Bw7IFWqkShxa0t5EdT8BVEgc7UdV_j1cpizggWXqS9c2z5z1C3nJ2zplSF1xInslC7S-05VyoZ2R1vHpOVqwuRaZqVZyQVzHeM8YKJYqX5EQoJkqhxIp028FFPwU_uoaOSTBMDiP1LZ0efGZdj0N0ftAdXeeXZ3RyA7Xup-6cRbq-Hfb5hu7pB7rrNvRj2NDrM9r7wXf6EQM1btDhkfZ6wuB0F1-TF20SfPOkp-Tb5093u6vs5uuX6932JmsKVk6Z4ZpZniPHWpq8KU2DdWV0pXLNFSptqrZuWSMFa602VlTKINZCamULaSoUp2Sz-MYHHGcDY3B9-gh47eDSfd-CDz9gnqHM80qIhK8XPO3_a8Y4Qe9ig12nB_RzhFzVUnHGmUwoW9Am-BgDtkdvzuBQCRzyh0P-sFSSRt49uc-mR3sc-NNBAt4vgPMj3Ps5pLAjND0ICZynU1aMw2jbv3v9Q_735d-hR6F5</recordid><startdate>20240320</startdate><enddate>20240320</enddate><creator>Kumar, Vipin</creator><creator>Jeon, Hwajun</creator><creator>Kumar, Pushpendra</creator><creator>Trung, Le Gia</creator><creator>Ahuja, Rajeev</creator><creator>Gwag, Jin Seog</creator><general>IOP Publishing</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>ADTPV</scope><scope>AOWAS</scope><scope>DF2</scope><orcidid>https://orcid.org/0000-0002-1282-1709</orcidid><orcidid>https://orcid.org/0000-0002-2211-2607</orcidid><orcidid>https://orcid.org/0000-0002-9699-5676</orcidid><orcidid>https://orcid.org/0000-0003-1231-9994</orcidid></search><sort><creationdate>20240320</creationdate><title>Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials</title><author>Kumar, Vipin ; Jeon, Hwajun ; Kumar, Pushpendra ; Trung, Le Gia ; Ahuja, Rajeev ; Gwag, Jin Seog</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c405t-b1a0d12e1e96b2c5bce97ba782a18e8ab7f9f0c630fdabd378bee936a8d46b7e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>2D materials</topic><topic>anisotropic properties</topic><topic>density functional theory</topic><topic>dielectric properties</topic><topic>optical properties</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kumar, Vipin</creatorcontrib><creatorcontrib>Jeon, Hwajun</creatorcontrib><creatorcontrib>Kumar, Pushpendra</creatorcontrib><creatorcontrib>Trung, Le Gia</creatorcontrib><creatorcontrib>Ahuja, Rajeev</creatorcontrib><creatorcontrib>Gwag, Jin Seog</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>SwePub</collection><collection>SwePub Articles</collection><collection>SWEPUB Uppsala universitet</collection><jtitle>Journal of physics. Condensed matter</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kumar, Vipin</au><au>Jeon, Hwajun</au><au>Kumar, Pushpendra</au><au>Trung, Le Gia</au><au>Ahuja, Rajeev</au><au>Gwag, Jin Seog</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials</atitle><jtitle>Journal of physics. Condensed matter</jtitle><stitle>JPhysCM</stitle><addtitle>J. Phys.: Condens. Matter</addtitle><date>2024-03-20</date><risdate>2024</risdate><volume>36</volume><issue>11</issue><spage>115701</spage><pages>115701-</pages><issn>0953-8984</issn><issn>1361-648X</issn><eissn>1361-648X</eissn><coden>JCOMEL</coden><notes>JPCM-122342.R2</notes><notes>ObjectType-Article-1</notes><notes>SourceType-Scholarly Journals-1</notes><notes>ObjectType-Feature-2</notes><notes>content type line 23</notes><abstract>This paper investigated the electronic properties and photoresponse of two-dimensional SnX
(X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these are large band gap semiconducting materials with an indirect band gap. The studied chemical bonding mechanism shows the existence of the hybrid bonding of ionic and covalent bonds in these dihalide materials. The valence band (VB) and conduction band (CB) edge positions are also estimated, using the concept of electronegativity and band gap, to investigate the photocatalytic activity of SnX
. Next, we investigated the polarization and energy-dependent dielectric and optical functions along the crystallographic axes of these materials in the linear response approach of the perturbing incident oscillating light field. These materials exhibit an anisotropic behavior of these functions, especially in the high-energy visible and low-energy ultraviolet (UV) regions. The absorption of incident light photons is very fast in SnI
than SnBr
and SnCl
in the low-energy UV region. It demonstrates the higher absorption coefficient and optical conductivity in Snl
. The obtained average static refractive index of SnCl
is comparable to that of glass (1.5), showing its application as transparent material. The low reflection coefficient, less than 20%, makes them superior for antireflection coating materials in the infrared and visible regions. The prominent energy loss peaks show the existence of plasmon resonances in these materials. The most of losses occur in the UV region. The investigated electronic and photoresponse properties indicate that these Sn-based dihalide materials are excellent for electronic devices and optoelectronic applications. Also, the calculated VB and CB edge positions with respect to the normal hydrogen electrode show the favorable water-splitting capability of these materials.</abstract><cop>England</cop><pub>IOP Publishing</pub><pmid>38035383</pmid><doi>10.1088/1361-648X/ad1138</doi><tpages>13</tpages><orcidid>https://orcid.org/0000-0002-1282-1709</orcidid><orcidid>https://orcid.org/0000-0002-2211-2607</orcidid><orcidid>https://orcid.org/0000-0002-9699-5676</orcidid><orcidid>https://orcid.org/0000-0003-1231-9994</orcidid></addata></record> |
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| language | eng |
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| source | Institute of Physics:Jisc Collections:IOP Publishing Read and Publish 2024-2025 (Reading List) |
| subjects | 2D materials anisotropic properties density functional theory dielectric properties optical properties |
| title | Anisotropic properties of two-dimensional (2D) tin dihalide (SnX2, X = Cl, Br, I) monolayer binary materials |
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