Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride
Plane-wave pseudopotential total energy method was used to calculate the effects of impurity Li atom on crystal structure, electronic and dielectric properties of Si 2 N 2 O. It is proved that Li atom prefers to occupy interstitial site than to substitute the Si atomic site. In addition, the presenc...
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| Veröffentlicht in: | Journal of materials science 2009-12, Vol.44 (23), p.6416-6422 |
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| creator | Liu, Bin Wang, Jingyang Li, Fangzhi Nian, Hongqiang Zhou, Yanchun |
| description | Plane-wave pseudopotential total energy method was used to calculate the effects of impurity Li atom on crystal structure, electronic and dielectric properties of Si
2
N
2
O. It is proved that Li atom prefers to occupy interstitial site than to substitute the Si atomic site. In addition, the presence of interstitial Li atom leads to relaxation of internal coordinates of Si, N, and O atoms, and bring out a different X-ray diffraction (XRD) pattern compared with that of a pure Si
2
N
2
O. The result is helpful to understand the diversity of experimental XRD data for Si
2
N
2
O sintered with and without Li
2
O additive. The theoretical polycrystalline dielectric constant of Li-doped Si
2
N
2
O is larger than that of a pure one, which can be attributed to a reduction of band gap. The mechanism is that interstitial Li atom provides extra electronic states at the bottom of conductive band. |
| doi_str_mv | 10.1007/s10853-009-3885-x |
| format | Article |
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2
N
2
O. It is proved that Li atom prefers to occupy interstitial site than to substitute the Si atomic site. In addition, the presence of interstitial Li atom leads to relaxation of internal coordinates of Si, N, and O atoms, and bring out a different X-ray diffraction (XRD) pattern compared with that of a pure Si
2
N
2
O. The result is helpful to understand the diversity of experimental XRD data for Si
2
N
2
O sintered with and without Li
2
O additive. The theoretical polycrystalline dielectric constant of Li-doped Si
2
N
2
O is larger than that of a pure one, which can be attributed to a reduction of band gap. The mechanism is that interstitial Li atom provides extra electronic states at the bottom of conductive band.</description><identifier>ISSN: 0022-2461</identifier><identifier>EISSN: 1573-4803</identifier><identifier>DOI: 10.1007/s10853-009-3885-x</identifier><language>eng</language><publisher>New York: Springer US</publisher><subject>Atomic structure ; Characterization and Evaluation of Materials ; Classical Mechanics ; Crystal structure ; Crystallography and Scattering Methods ; Dielectric properties ; Diffraction patterns ; Electron states ; Electronic structure ; Electronics ; Interstitials ; Lithium ; Lithium oxides ; Materials Science ; Polymer Sciences ; Reduction ; Silicon ; Silicon oxynitride ; Solid Mechanics ; X-ray diffraction</subject><ispartof>Journal of materials science, 2009-12, Vol.44 (23), p.6416-6422</ispartof><rights>Springer Science+Business Media, LLC 2009</rights><rights>Springer Science+Business Media, LLC 2009.</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c414t-f686d50ae30b7a5a95d2419be1a2caa6cd18e1743e0128b45e02a74d481088e53</citedby><cites>FETCH-LOGICAL-c414t-f686d50ae30b7a5a95d2419be1a2caa6cd18e1743e0128b45e02a74d481088e53</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s10853-009-3885-x$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s10853-009-3885-x$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Liu, Bin</creatorcontrib><creatorcontrib>Wang, Jingyang</creatorcontrib><creatorcontrib>Li, Fangzhi</creatorcontrib><creatorcontrib>Nian, Hongqiang</creatorcontrib><creatorcontrib>Zhou, Yanchun</creatorcontrib><title>Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride</title><title>Journal of materials science</title><addtitle>J Mater Sci</addtitle><description>Plane-wave pseudopotential total energy method was used to calculate the effects of impurity Li atom on crystal structure, electronic and dielectric properties of Si
2
N
2
O. It is proved that Li atom prefers to occupy interstitial site than to substitute the Si atomic site. In addition, the presence of interstitial Li atom leads to relaxation of internal coordinates of Si, N, and O atoms, and bring out a different X-ray diffraction (XRD) pattern compared with that of a pure Si
2
N
2
O. The result is helpful to understand the diversity of experimental XRD data for Si
2
N
2
O sintered with and without Li
2
O additive. The theoretical polycrystalline dielectric constant of Li-doped Si
2
N
2
O is larger than that of a pure one, which can be attributed to a reduction of band gap. The mechanism is that interstitial Li atom provides extra electronic states at the bottom of conductive band.</description><subject>Atomic structure</subject><subject>Characterization and Evaluation of Materials</subject><subject>Classical Mechanics</subject><subject>Crystal structure</subject><subject>Crystallography and Scattering Methods</subject><subject>Dielectric properties</subject><subject>Diffraction patterns</subject><subject>Electron states</subject><subject>Electronic structure</subject><subject>Electronics</subject><subject>Interstitials</subject><subject>Lithium</subject><subject>Lithium oxides</subject><subject>Materials Science</subject><subject>Polymer Sciences</subject><subject>Reduction</subject><subject>Silicon</subject><subject>Silicon oxynitride</subject><subject>Solid Mechanics</subject><subject>X-ray diffraction</subject><issn>0022-2461</issn><issn>1573-4803</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2009</creationdate><recordtype>article</recordtype><sourceid>BENPR</sourceid><recordid>eNp1kE1LxDAQhoMouK7-AG8FD56qkzRJ06Ms6wcIXvQoIZtONUu3WZMUdv-9WSoIgqeB4XleZl5CLincUID6NlJQoioBmrJSSpS7IzKjoq5KrqA6JjMAxkrGJT0lZzGuAUDUjM7I-7Lr0KbCd4UbEoaYXHKmL3qXPt24KUzym8IPhQ37mPLeDG2BfTaCH5wtYgqjTWPAQ0B0vbOZ9bv94FJwLZ6Tk870ES9-5py83S9fF4_l88vD0-LuubSc8lR2UslWgMEKVrURphEt47RZITXMGiNtSxXSmlcIlKkVFwjM1LzlKn-tUFRzcj3lboP_GjEmvXHRYt-bAf0YdS0qqRqpaCav_pBrP4YhH6cZE42UkqkmU3SibPAxBuz0NriNCXtNQR_61lPfOvetD33rXXbY5MTMDh8YfpP_l74BMsqEQw</recordid><startdate>20091201</startdate><enddate>20091201</enddate><creator>Liu, Bin</creator><creator>Wang, Jingyang</creator><creator>Li, Fangzhi</creator><creator>Nian, Hongqiang</creator><creator>Zhou, Yanchun</creator><general>Springer US</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>AFKRA</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>KB.</scope><scope>L6V</scope><scope>M7S</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope><scope>7SR</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope></search><sort><creationdate>20091201</creationdate><title>Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride</title><author>Liu, Bin ; Wang, Jingyang ; Li, Fangzhi ; Nian, Hongqiang ; Zhou, Yanchun</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c414t-f686d50ae30b7a5a95d2419be1a2caa6cd18e1743e0128b45e02a74d481088e53</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2009</creationdate><topic>Atomic structure</topic><topic>Characterization and Evaluation of Materials</topic><topic>Classical Mechanics</topic><topic>Crystal structure</topic><topic>Crystallography and Scattering Methods</topic><topic>Dielectric properties</topic><topic>Diffraction patterns</topic><topic>Electron states</topic><topic>Electronic structure</topic><topic>Electronics</topic><topic>Interstitials</topic><topic>Lithium</topic><topic>Lithium oxides</topic><topic>Materials Science</topic><topic>Polymer Sciences</topic><topic>Reduction</topic><topic>Silicon</topic><topic>Silicon oxynitride</topic><topic>Solid Mechanics</topic><topic>X-ray diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Liu, Bin</creatorcontrib><creatorcontrib>Wang, Jingyang</creatorcontrib><creatorcontrib>Li, Fangzhi</creatorcontrib><creatorcontrib>Nian, Hongqiang</creatorcontrib><creatorcontrib>Zhou, Yanchun</creatorcontrib><collection>CrossRef</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>SciTech Premium Collection</collection><collection>Materials Science Database</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering Collection</collection><collection>Engineered Materials Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><jtitle>Journal of materials science</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Liu, Bin</au><au>Wang, Jingyang</au><au>Li, Fangzhi</au><au>Nian, Hongqiang</au><au>Zhou, Yanchun</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride</atitle><jtitle>Journal of materials science</jtitle><stitle>J Mater Sci</stitle><date>2009-12-01</date><risdate>2009</risdate><volume>44</volume><issue>23</issue><spage>6416</spage><epage>6422</epage><pages>6416-6422</pages><issn>0022-2461</issn><eissn>1573-4803</eissn><abstract>Plane-wave pseudopotential total energy method was used to calculate the effects of impurity Li atom on crystal structure, electronic and dielectric properties of Si
2
N
2
O. It is proved that Li atom prefers to occupy interstitial site than to substitute the Si atomic site. In addition, the presence of interstitial Li atom leads to relaxation of internal coordinates of Si, N, and O atoms, and bring out a different X-ray diffraction (XRD) pattern compared with that of a pure Si
2
N
2
O. The result is helpful to understand the diversity of experimental XRD data for Si
2
N
2
O sintered with and without Li
2
O additive. The theoretical polycrystalline dielectric constant of Li-doped Si
2
N
2
O is larger than that of a pure one, which can be attributed to a reduction of band gap. The mechanism is that interstitial Li atom provides extra electronic states at the bottom of conductive band.</abstract><cop>New York</cop><pub>Springer US</pub><doi>10.1007/s10853-009-3885-x</doi><tpages>7</tpages></addata></record> |
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| language | eng |
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| subjects | Atomic structure Characterization and Evaluation of Materials Classical Mechanics Crystal structure Crystallography and Scattering Methods Dielectric properties Diffraction patterns Electron states Electronic structure Electronics Interstitials Lithium Lithium oxides Materials Science Polymer Sciences Reduction Silicon Silicon oxynitride Solid Mechanics X-ray diffraction |
| title | Effect of interstitial lithium atom on crystal and electronic structure of silicon oxynitride |
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