Substrate suppression of oxidation process in pnictogen monolayers
2D materials present an interesting platform for device designs. However, oxidation can drastically change the system's properties, which need to be accounted for. Through ab initio calculations, we investigated freestanding and SiC-supported As, Sb, and Bi mono-elemental layers. The oxidation...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2024-03, Vol.26 (12), p.9149-9154 |
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| creator | Freire, Rafael L. H de Lima, F. Crasto Fazzio, A |
| description | 2D materials present an interesting platform for device designs. However, oxidation can drastically change the system's properties, which need to be accounted for. Through
ab initio
calculations, we investigated freestanding and SiC-supported As, Sb, and Bi mono-elemental layers. The oxidation process occurs through an O
2
spin-state transition, accounted for within the Landau-Zener transition. Additionally, we have investigated the oxidation barriers and the role of spin-orbit coupling. Our calculations pointed out that the presence of SiC substrate reduces the oxidation time scale compared to a freestanding monolayer. We have extracted the energy barrier transition, compatible with our spin-transition analysis. Besides, spin-orbit coupling is relevant to the oxidation mechanisms and alters time scales. The energy barriers decrease as the pnictogen changes from As to Sb to Bi for the freestanding systems, while for SiC-supported, they increase across the pnictogen family. Our computed energy barriers confirm the enhanced robustness against oxidation for the SiC-supported systems.
2D materials present an interesting platform for device designs. |
| doi_str_mv | 10.1039/d3cp03976e |
| format | Article |
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ab initio
calculations, we investigated freestanding and SiC-supported As, Sb, and Bi mono-elemental layers. The oxidation process occurs through an O
2
spin-state transition, accounted for within the Landau-Zener transition. Additionally, we have investigated the oxidation barriers and the role of spin-orbit coupling. Our calculations pointed out that the presence of SiC substrate reduces the oxidation time scale compared to a freestanding monolayer. We have extracted the energy barrier transition, compatible with our spin-transition analysis. Besides, spin-orbit coupling is relevant to the oxidation mechanisms and alters time scales. The energy barriers decrease as the pnictogen changes from As to Sb to Bi for the freestanding systems, while for SiC-supported, they increase across the pnictogen family. Our computed energy barriers confirm the enhanced robustness against oxidation for the SiC-supported systems.
2D materials present an interesting platform for device designs.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d3cp03976e</identifier><identifier>PMID: 37869980</identifier><language>eng</language><publisher>England: Royal Society of Chemistry</publisher><subject>Antimony ; Bismuth ; Mathematical analysis ; Monolayers ; Oxidation ; Silicon substrates ; Spin transition ; Spin-orbit interactions ; Two dimensional materials</subject><ispartof>Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (12), p.9149-9154</ispartof><rights>Copyright Royal Society of Chemistry 2024</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c337t-ad91bf1c0208cda13839184cfd29ea27c11e1ea334636df3803805891b3a0e483</citedby><cites>FETCH-LOGICAL-c337t-ad91bf1c0208cda13839184cfd29ea27c11e1ea334636df3803805891b3a0e483</cites><orcidid>0000-0002-2937-2620 ; 0000-0002-4738-3120</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,777,781,27905,27906</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/37869980$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Freire, Rafael L. H</creatorcontrib><creatorcontrib>de Lima, F. Crasto</creatorcontrib><creatorcontrib>Fazzio, A</creatorcontrib><title>Substrate suppression of oxidation process in pnictogen monolayers</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>2D materials present an interesting platform for device designs. However, oxidation can drastically change the system's properties, which need to be accounted for. Through
ab initio
calculations, we investigated freestanding and SiC-supported As, Sb, and Bi mono-elemental layers. The oxidation process occurs through an O
2
spin-state transition, accounted for within the Landau-Zener transition. Additionally, we have investigated the oxidation barriers and the role of spin-orbit coupling. Our calculations pointed out that the presence of SiC substrate reduces the oxidation time scale compared to a freestanding monolayer. We have extracted the energy barrier transition, compatible with our spin-transition analysis. Besides, spin-orbit coupling is relevant to the oxidation mechanisms and alters time scales. The energy barriers decrease as the pnictogen changes from As to Sb to Bi for the freestanding systems, while for SiC-supported, they increase across the pnictogen family. Our computed energy barriers confirm the enhanced robustness against oxidation for the SiC-supported systems.
2D materials present an interesting platform for device designs.</description><subject>Antimony</subject><subject>Bismuth</subject><subject>Mathematical analysis</subject><subject>Monolayers</subject><subject>Oxidation</subject><subject>Silicon substrates</subject><subject>Spin transition</subject><subject>Spin-orbit interactions</subject><subject>Two dimensional materials</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2024</creationdate><recordtype>article</recordtype><recordid>eNpdkd9LwzAQx4MoTqcvvisFX0So5nr9kTzqnD9goKA-lyy9Skfb1KQF99-buTlBCNzl8rnLl-8xdgL8CjjK6wJ152OW0g47gDjFUHIR727zLB2xQ-cWnHNIAPfZCDORSin4Abt9Heaut6qnwA1dZ8m5yrSBKQPzVRWqX106a7SvB5VP20r35oPaoDGtqdWSrDtie6WqHR1v4pi930_fJo_h7PnhaXIzCzVi1oeqkDAvQfOIC10oQIESRKzLIpKkokwDEJBC9KLTokTB_UmEb0LFKRY4ZhfruV7P50Cuz5vKaapr1ZIZXB4JwUWECSQePf-HLsxgW68uj2QWAaw-8dTlmtLWOGepzDtbNcouc-D5ytn8DicvP85OPXy2GTnMGyq26K-VHjhdA9bp7evfavAbkHx8sw</recordid><startdate>20240320</startdate><enddate>20240320</enddate><creator>Freire, Rafael L. H</creator><creator>de Lima, F. Crasto</creator><creator>Fazzio, A</creator><general>Royal Society of Chemistry</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-2937-2620</orcidid><orcidid>https://orcid.org/0000-0002-4738-3120</orcidid></search><sort><creationdate>20240320</creationdate><title>Substrate suppression of oxidation process in pnictogen monolayers</title><author>Freire, Rafael L. H ; de Lima, F. Crasto ; Fazzio, A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-ad91bf1c0208cda13839184cfd29ea27c11e1ea334636df3803805891b3a0e483</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2024</creationdate><topic>Antimony</topic><topic>Bismuth</topic><topic>Mathematical analysis</topic><topic>Monolayers</topic><topic>Oxidation</topic><topic>Silicon substrates</topic><topic>Spin transition</topic><topic>Spin-orbit interactions</topic><topic>Two dimensional materials</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Freire, Rafael L. H</creatorcontrib><creatorcontrib>de Lima, F. Crasto</creatorcontrib><creatorcontrib>Fazzio, A</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Freire, Rafael L. H</au><au>de Lima, F. Crasto</au><au>Fazzio, A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Substrate suppression of oxidation process in pnictogen monolayers</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2024-03-20</date><risdate>2024</risdate><volume>26</volume><issue>12</issue><spage>9149</spage><epage>9154</epage><pages>9149-9154</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>2D materials present an interesting platform for device designs. However, oxidation can drastically change the system's properties, which need to be accounted for. Through
ab initio
calculations, we investigated freestanding and SiC-supported As, Sb, and Bi mono-elemental layers. The oxidation process occurs through an O
2
spin-state transition, accounted for within the Landau-Zener transition. Additionally, we have investigated the oxidation barriers and the role of spin-orbit coupling. Our calculations pointed out that the presence of SiC substrate reduces the oxidation time scale compared to a freestanding monolayer. We have extracted the energy barrier transition, compatible with our spin-transition analysis. Besides, spin-orbit coupling is relevant to the oxidation mechanisms and alters time scales. The energy barriers decrease as the pnictogen changes from As to Sb to Bi for the freestanding systems, while for SiC-supported, they increase across the pnictogen family. Our computed energy barriers confirm the enhanced robustness against oxidation for the SiC-supported systems.
2D materials present an interesting platform for device designs.</abstract><cop>England</cop><pub>Royal Society of Chemistry</pub><pmid>37869980</pmid><doi>10.1039/d3cp03976e</doi><tpages>6</tpages><orcidid>https://orcid.org/0000-0002-2937-2620</orcidid><orcidid>https://orcid.org/0000-0002-4738-3120</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2024-03, Vol.26 (12), p.9149-9154 |
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| language | eng |
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| source | Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Antimony Bismuth Mathematical analysis Monolayers Oxidation Silicon substrates Spin transition Spin-orbit interactions Two dimensional materials |
| title | Substrate suppression of oxidation process in pnictogen monolayers |
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