Microscopic Description of the Mechanism of Transition between the 2H and 4H Polytypes of Silicon Carbide
— The mechanism of displacement of one close-packed SiC layer from one minimum position to another on the example of SiC polytype transition 2 H → 4 H has been studied by ab initio methods. It has been shown that the intermediate state with monoclinic symmetry Cm greatly facilitates this displacemen...
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| Veröffentlicht in: | Physics of the solid state 2019-03, Vol.61 (3), p.288-291 |
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| container_title | Physics of the solid state |
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| creator | Kukushkin, S. A. Osipov, A. V. |
| description | —
The mechanism of displacement of one close-packed SiC layer from one minimum position to another on the example of SiC polytype transition 2
H
→ 4
H
has been studied by
ab initio
methods. It has been shown that the intermediate state with monoclinic symmetry
Cm
greatly facilitates this displacement breaking it into two stages. Initially, the Si atom chiefly moves, only then—mainly the C atom. In this case, the Si–C bond is significantly tilted in comparison with the initial position, which allows the reducing of the compression of the SiC bonds in the (
) plane. Two transition states of this process, which also possess the
Cm
symmetry, have been computed. It has been found that the height of the activation barrier of the process of moving the close-packed layer of SiC from one position to another is equal to 1.8 eV. The energy profile of this movement has been calculated. |
| doi_str_mv | 10.1134/S1063783419030181 |
| format | Article |
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The mechanism of displacement of one close-packed SiC layer from one minimum position to another on the example of SiC polytype transition 2
H
→ 4
H
has been studied by
ab initio
methods. It has been shown that the intermediate state with monoclinic symmetry
Cm
greatly facilitates this displacement breaking it into two stages. Initially, the Si atom chiefly moves, only then—mainly the C atom. In this case, the Si–C bond is significantly tilted in comparison with the initial position, which allows the reducing of the compression of the SiC bonds in the (
) plane. Two transition states of this process, which also possess the
Cm
symmetry, have been computed. It has been found that the height of the activation barrier of the process of moving the close-packed layer of SiC from one position to another is equal to 1.8 eV. The energy profile of this movement has been calculated.</description><identifier>ISSN: 1063-7834</identifier><identifier>EISSN: 1090-6460</identifier><identifier>DOI: 10.1134/S1063783419030181</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Analysis ; ATOMS ; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; ENERGY-LEVEL TRANSITIONS ; INTERMEDIATE STATE ; LAYERS ; MONOCLINIC LATTICES ; Physics ; Physics and Astronomy ; Polytypes ; Semiconductors ; Silicon ; Silicon carbide ; SILICON CARBIDES ; Solid State Physics ; SYMMETRY</subject><ispartof>Physics of the solid state, 2019-03, Vol.61 (3), p.288-291</ispartof><rights>Pleiades Publishing, Ltd. 2019</rights><rights>COPYRIGHT 2019 Springer</rights><rights>Copyright Springer Nature B.V. 2019</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c417t-466b9d97dd3e9ec90418a93b8e128a9aa6afb334a0eadafce4e6642bf1bcdb683</citedby><cites>FETCH-LOGICAL-c417t-466b9d97dd3e9ec90418a93b8e128a9aa6afb334a0eadafce4e6642bf1bcdb683</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S1063783419030181$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S1063783419030181$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>230,314,780,784,885,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/22925351$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Kukushkin, S. A.</creatorcontrib><creatorcontrib>Osipov, A. V.</creatorcontrib><title>Microscopic Description of the Mechanism of Transition between the 2H and 4H Polytypes of Silicon Carbide</title><title>Physics of the solid state</title><addtitle>Phys. Solid State</addtitle><description>—
The mechanism of displacement of one close-packed SiC layer from one minimum position to another on the example of SiC polytype transition 2
H
→ 4
H
has been studied by
ab initio
methods. It has been shown that the intermediate state with monoclinic symmetry
Cm
greatly facilitates this displacement breaking it into two stages. Initially, the Si atom chiefly moves, only then—mainly the C atom. In this case, the Si–C bond is significantly tilted in comparison with the initial position, which allows the reducing of the compression of the SiC bonds in the (
) plane. Two transition states of this process, which also possess the
Cm
symmetry, have been computed. It has been found that the height of the activation barrier of the process of moving the close-packed layer of SiC from one position to another is equal to 1.8 eV. The energy profile of this movement has been calculated.</description><subject>Analysis</subject><subject>ATOMS</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>ENERGY-LEVEL TRANSITIONS</subject><subject>INTERMEDIATE STATE</subject><subject>LAYERS</subject><subject>MONOCLINIC LATTICES</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Polytypes</subject><subject>Semiconductors</subject><subject>Silicon</subject><subject>Silicon carbide</subject><subject>SILICON CARBIDES</subject><subject>Solid State Physics</subject><subject>SYMMETRY</subject><issn>1063-7834</issn><issn>1090-6460</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2019</creationdate><recordtype>article</recordtype><recordid>eNp1kV1LKzEQhhdR8PMHeLfglRfbk0nSdHMp9aOCcsTqdchmZ2ukTdYkRfvvT9YeEBHJRYaZ5315hymKUyAjAMb_zIEINqkZB0kYgRp2igMgklSCC7I71IJVw3y_OIzxlRAAGMuDwt5bE3w0vremvMRogu2T9a70XZlesLxH86Kdjauh8RS0i_Zz3GB6R3SfDJ2V2rUln5UPfrlJmx7jQM_t0pqMTnVobIvHxV6nlxFP_v9HxfP11dN0Vt39vbmdXtxVhsMkVVyIRrZy0rYMJRpJONRasqZGoLnQWuiuYYxrgrrVnUGOQnDadNCYthE1OyrOtr4-JquisSmvkHM4NElRKumYjeGL6oN_W2NM6tWvg8vBMgN0kj3Hg9doSy30EpV1nU9Bm_xaXA27YWdz_yKTVGZXmQXn3wSZSfiRFnodo7qdP35nYcsOB4gBO9UHu9Jho4Co4ajqx1Gzhm41MbNugeEr9u-ifwKxoe4</recordid><startdate>20190301</startdate><enddate>20190301</enddate><creator>Kukushkin, S. A.</creator><creator>Osipov, A. V.</creator><general>Pleiades Publishing</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ISR</scope><scope>OTOTI</scope></search><sort><creationdate>20190301</creationdate><title>Microscopic Description of the Mechanism of Transition between the 2H and 4H Polytypes of Silicon Carbide</title><author>Kukushkin, S. A. ; Osipov, A. V.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c417t-466b9d97dd3e9ec90418a93b8e128a9aa6afb334a0eadafce4e6642bf1bcdb683</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2019</creationdate><topic>Analysis</topic><topic>ATOMS</topic><topic>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</topic><topic>ENERGY-LEVEL TRANSITIONS</topic><topic>INTERMEDIATE STATE</topic><topic>LAYERS</topic><topic>MONOCLINIC LATTICES</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Polytypes</topic><topic>Semiconductors</topic><topic>Silicon</topic><topic>Silicon carbide</topic><topic>SILICON CARBIDES</topic><topic>Solid State Physics</topic><topic>SYMMETRY</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kukushkin, S. A.</creatorcontrib><creatorcontrib>Osipov, A. V.</creatorcontrib><collection>CrossRef</collection><collection>Gale In Context: Science</collection><collection>OSTI.GOV</collection><jtitle>Physics of the solid state</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kukushkin, S. A.</au><au>Osipov, A. V.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Microscopic Description of the Mechanism of Transition between the 2H and 4H Polytypes of Silicon Carbide</atitle><jtitle>Physics of the solid state</jtitle><stitle>Phys. Solid State</stitle><date>2019-03-01</date><risdate>2019</risdate><volume>61</volume><issue>3</issue><spage>288</spage><epage>291</epage><pages>288-291</pages><issn>1063-7834</issn><eissn>1090-6460</eissn><abstract>—
The mechanism of displacement of one close-packed SiC layer from one minimum position to another on the example of SiC polytype transition 2
H
→ 4
H
has been studied by
ab initio
methods. It has been shown that the intermediate state with monoclinic symmetry
Cm
greatly facilitates this displacement breaking it into two stages. Initially, the Si atom chiefly moves, only then—mainly the C atom. In this case, the Si–C bond is significantly tilted in comparison with the initial position, which allows the reducing of the compression of the SiC bonds in the (
) plane. Two transition states of this process, which also possess the
Cm
symmetry, have been computed. It has been found that the height of the activation barrier of the process of moving the close-packed layer of SiC from one position to another is equal to 1.8 eV. The energy profile of this movement has been calculated.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S1063783419030181</doi><tpages>4</tpages></addata></record> |
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| identifier | ISSN: 1063-7834 |
| ispartof | Physics of the solid state, 2019-03, Vol.61 (3), p.288-291 |
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| language | eng |
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| source | SpringerNature Journals |
| subjects | Analysis ATOMS CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ENERGY-LEVEL TRANSITIONS INTERMEDIATE STATE LAYERS MONOCLINIC LATTICES Physics Physics and Astronomy Polytypes Semiconductors Silicon Silicon carbide SILICON CARBIDES Solid State Physics SYMMETRY |
| title | Microscopic Description of the Mechanism of Transition between the 2H and 4H Polytypes of Silicon Carbide |
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