Density functional investigation of boron incorporation in silicon-vacancy complexes
The neutral silicon-vacancy complex in diamond is of interest for quantum applications due to its favourable optical properties relative to both its negative charge state and the nitrogen-vacancy centre. To establish an uncharged form, co-doping with electrically active impurities has been suggested...
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| Veröffentlicht in: | Diamond and related materials 2020-11, Vol.109, p.108016, Article 108016 |
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| container_title | Diamond and related materials |
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| creator | Meara, Claire J. Rayson, Mark J. Briddon, Patrick R. Goss, Jonathan P. |
| description | The neutral silicon-vacancy complex in diamond is of interest for quantum applications due to its favourable optical properties relative to both its negative charge state and the nitrogen-vacancy centre. To establish an uncharged form, co-doping with electrically active impurities has been suggested, and although complexes with hydrogen or nitrogen have been identified, complexes with boron are largely unstudied. This report presents results from density-functional modelling of SiB, SiVB and SiVBH complexes, some of which are expected to produce highly characteristic magnetic signatures. Critically for the neutral silicon-vacancy complex, we find that boron binds less strongly than nitrogen or hydrogen.
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•Models the silicon-vacancy diamond quantum centre decorated with boron and hydrogen•Compares structure and stability of silicon-vacancy charge manipulation by-products•Presents experimental markers for new colour centres in diamond |
| doi_str_mv | 10.1016/j.diamond.2020.108016 |
| format | Article |
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[Display omitted]
•Models the silicon-vacancy diamond quantum centre decorated with boron and hydrogen•Compares structure and stability of silicon-vacancy charge manipulation by-products•Presents experimental markers for new colour centres in diamond</description><identifier>ISSN: 0925-9635</identifier><identifier>EISSN: 1879-0062</identifier><identifier>DOI: 10.1016/j.diamond.2020.108016</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Ab initio calculations ; Boron ; Characterisation ; Colour centres ; Density ; Diamonds ; Electronic structure ; Magnetic signatures ; Nitrogen ; Optical properties ; Silicon ; Silicon-vacancy ; Vacancies</subject><ispartof>Diamond and related materials, 2020-11, Vol.109, p.108016, Article 108016</ispartof><rights>2020 Elsevier B.V.</rights><rights>Copyright Elsevier BV Nov 2020</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c337t-58bfcd0d8cab3e9ca5d171f0e1de5f53aa6b40eaeaf88ca40da982897bcd01ac3</citedby><cites>FETCH-LOGICAL-c337t-58bfcd0d8cab3e9ca5d171f0e1de5f53aa6b40eaeaf88ca40da982897bcd01ac3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.diamond.2020.108016$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids></links><search><creatorcontrib>Meara, Claire J.</creatorcontrib><creatorcontrib>Rayson, Mark J.</creatorcontrib><creatorcontrib>Briddon, Patrick R.</creatorcontrib><creatorcontrib>Goss, Jonathan P.</creatorcontrib><title>Density functional investigation of boron incorporation in silicon-vacancy complexes</title><title>Diamond and related materials</title><description>The neutral silicon-vacancy complex in diamond is of interest for quantum applications due to its favourable optical properties relative to both its negative charge state and the nitrogen-vacancy centre. To establish an uncharged form, co-doping with electrically active impurities has been suggested, and although complexes with hydrogen or nitrogen have been identified, complexes with boron are largely unstudied. This report presents results from density-functional modelling of SiB, SiVB and SiVBH complexes, some of which are expected to produce highly characteristic magnetic signatures. Critically for the neutral silicon-vacancy complex, we find that boron binds less strongly than nitrogen or hydrogen.
[Display omitted]
•Models the silicon-vacancy diamond quantum centre decorated with boron and hydrogen•Compares structure and stability of silicon-vacancy charge manipulation by-products•Presents experimental markers for new colour centres in diamond</description><subject>Ab initio calculations</subject><subject>Boron</subject><subject>Characterisation</subject><subject>Colour centres</subject><subject>Density</subject><subject>Diamonds</subject><subject>Electronic structure</subject><subject>Magnetic signatures</subject><subject>Nitrogen</subject><subject>Optical properties</subject><subject>Silicon</subject><subject>Silicon-vacancy</subject><subject>Vacancies</subject><issn>0925-9635</issn><issn>1879-0062</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNqFUE1LxDAUDKLguvoThILnrknbtOlJZP2EBS_rOaQvL5LSTWrSXdx_b5Z69_TeG2aGN0PILaMrRll936-0VTvv9KqgxQkTCT0jCyaaNqe0Ls7JgrYFz9u65JfkKsaeUla0FVuQ7RO6aKdjZvYOJuudGjLrDhgn-6VOd-ZN1vmQFuvAh9GHGbYui3aw4F1-UKAcHDPwu3HAH4zX5MKoIeLN31ySz5fn7fot33y8vq8fNzmUZTPlXHQGNNUCVFdiC4pr1jBDkWnkhpdK1V1FUaEyInEqqlUrCtE2XVIxBeWS3M2-Y_Df-_Sz7P0-pAhRFlXNq6YRnCYWn1kQfIwBjRyD3alwlIzKU4Gyl38FylOBci4w6R5mHaYIB4tBRrDoALUNCJPU3v7j8AvYbX8F</recordid><startdate>202011</startdate><enddate>202011</enddate><creator>Meara, Claire J.</creator><creator>Rayson, Mark J.</creator><creator>Briddon, Patrick R.</creator><creator>Goss, Jonathan P.</creator><general>Elsevier B.V</general><general>Elsevier BV</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>202011</creationdate><title>Density functional investigation of boron incorporation in silicon-vacancy complexes</title><author>Meara, Claire J. ; Rayson, Mark J. ; Briddon, Patrick R. ; Goss, Jonathan P.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c337t-58bfcd0d8cab3e9ca5d171f0e1de5f53aa6b40eaeaf88ca40da982897bcd01ac3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Ab initio calculations</topic><topic>Boron</topic><topic>Characterisation</topic><topic>Colour centres</topic><topic>Density</topic><topic>Diamonds</topic><topic>Electronic structure</topic><topic>Magnetic signatures</topic><topic>Nitrogen</topic><topic>Optical properties</topic><topic>Silicon</topic><topic>Silicon-vacancy</topic><topic>Vacancies</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Meara, Claire J.</creatorcontrib><creatorcontrib>Rayson, Mark J.</creatorcontrib><creatorcontrib>Briddon, Patrick R.</creatorcontrib><creatorcontrib>Goss, Jonathan P.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Diamond and related materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Meara, Claire J.</au><au>Rayson, Mark J.</au><au>Briddon, Patrick R.</au><au>Goss, Jonathan P.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Density functional investigation of boron incorporation in silicon-vacancy complexes</atitle><jtitle>Diamond and related materials</jtitle><date>2020-11</date><risdate>2020</risdate><volume>109</volume><spage>108016</spage><pages>108016-</pages><artnum>108016</artnum><issn>0925-9635</issn><eissn>1879-0062</eissn><abstract>The neutral silicon-vacancy complex in diamond is of interest for quantum applications due to its favourable optical properties relative to both its negative charge state and the nitrogen-vacancy centre. To establish an uncharged form, co-doping with electrically active impurities has been suggested, and although complexes with hydrogen or nitrogen have been identified, complexes with boron are largely unstudied. This report presents results from density-functional modelling of SiB, SiVB and SiVBH complexes, some of which are expected to produce highly characteristic magnetic signatures. Critically for the neutral silicon-vacancy complex, we find that boron binds less strongly than nitrogen or hydrogen.
[Display omitted]
•Models the silicon-vacancy diamond quantum centre decorated with boron and hydrogen•Compares structure and stability of silicon-vacancy charge manipulation by-products•Presents experimental markers for new colour centres in diamond</abstract><cop>Amsterdam</cop><pub>Elsevier B.V</pub><doi>10.1016/j.diamond.2020.108016</doi></addata></record> |
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| language | eng |
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| source | Elsevier ScienceDirect Journals Complete |
| subjects | Ab initio calculations Boron Characterisation Colour centres Density Diamonds Electronic structure Magnetic signatures Nitrogen Optical properties Silicon Silicon-vacancy Vacancies |
| title | Density functional investigation of boron incorporation in silicon-vacancy complexes |
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