Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3
The structural, electronic, and optical properties of β-Ga 2 O 3 with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The...
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| creator | Dong, Linpeng Jia, Renxu Xin, Bin Peng, Bo Zhang, Yuming |
| description | The structural, electronic, and optical properties of β-Ga
2
O
3
with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga
2
O
3
are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga
2
O
3
films are deposited under different O
2
volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O
2
can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga
2
O
3
. |
| doi_str_mv | 10.1038/srep40160 |
| format | Article |
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2
O
3
with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga
2
O
3
are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga
2
O
3
films are deposited under different O
2
volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O
2
can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga
2
O
3
.</description><identifier>ISSN: 2045-2322</identifier><identifier>EISSN: 2045-2322</identifier><identifier>DOI: 10.1038/srep40160</identifier><identifier>PMID: 28065936</identifier><language>eng</language><publisher>London: Nature Publishing Group UK</publisher><subject>639/301/1034 ; 639/638/440 ; Humanities and Social Sciences ; multidisciplinary ; Science</subject><ispartof>Scientific reports, 2017-01, Vol.7 (1), p.40160-40160, Article 40160</ispartof><rights>The Author(s) 2017</rights><rights>Copyright © 2017, The Author(s) 2017 The Author(s)</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c387t-e52cd6f515cdb2c86712860f8b7beaefaff1b11236d6884bc2fdc3f3733406e63</citedby><cites>FETCH-LOGICAL-c387t-e52cd6f515cdb2c86712860f8b7beaefaff1b11236d6884bc2fdc3f3733406e63</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5220324/pdf/$$EPDF$$P50$$Gpubmedcentral$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC5220324/$$EHTML$$P50$$Gpubmedcentral$$Hfree_for_read</linktohtml><link.rule.ids>230,314,727,780,784,864,885,27924,27925,41120,42189,51576,53791,53793</link.rule.ids></links><search><creatorcontrib>Dong, Linpeng</creatorcontrib><creatorcontrib>Jia, Renxu</creatorcontrib><creatorcontrib>Xin, Bin</creatorcontrib><creatorcontrib>Peng, Bo</creatorcontrib><creatorcontrib>Zhang, Yuming</creatorcontrib><title>Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3</title><title>Scientific reports</title><addtitle>Sci Rep</addtitle><description>The structural, electronic, and optical properties of β-Ga
2
O
3
with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga
2
O
3
are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga
2
O
3
films are deposited under different O
2
volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O
2
can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga
2
O
3
.</description><subject>639/301/1034</subject><subject>639/638/440</subject><subject>Humanities and Social Sciences</subject><subject>multidisciplinary</subject><subject>Science</subject><issn>2045-2322</issn><issn>2045-2322</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><sourceid>C6C</sourceid><recordid>eNptkc1KAzEQx4MotqgH32CPKqzmY5OmF0GKX1CoBz2HbHbSbmmTNckWfS0fxGcyWhEF5zLDzI__DP9B6Jjgc4KZvIgBugoTgXfQkOKKl5RRuvurHqCjGJc4B6fjioz30YBKLPiYiSF6uLYWTIqFt4V_eZ2DKzbaaGdayD1XpAUUMYXepD7oVaFdU_gutSbXXfAdhPQF2uL9rbzVdMYO0Z7VqwhH3_kAPd1cP07uyuns9n5yNS0Nk6NUAqemEZYTbpqaGilGhEqBraxHNWiw2lpSE0KZaISUVW2obQyzbMRYhQUIdoAut7pdX6-hMeBSPlB1oV3r8Kq8btXfiWsXau43ilOKGa2ywMm3QPDPPcSk1m00sFppB76PikgupOBsjDN6ukVN8DH7bX_WEKw-n6B-npDZsy0bM-PmENTS98FlK_6BPwA9VIik</recordid><startdate>20170109</startdate><enddate>20170109</enddate><creator>Dong, Linpeng</creator><creator>Jia, Renxu</creator><creator>Xin, Bin</creator><creator>Peng, Bo</creator><creator>Zhang, Yuming</creator><general>Nature Publishing Group UK</general><general>Nature Publishing Group</general><scope>C6C</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20170109</creationdate><title>Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3</title><author>Dong, Linpeng ; Jia, Renxu ; Xin, Bin ; Peng, Bo ; Zhang, Yuming</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c387t-e52cd6f515cdb2c86712860f8b7beaefaff1b11236d6884bc2fdc3f3733406e63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>639/301/1034</topic><topic>639/638/440</topic><topic>Humanities and Social Sciences</topic><topic>multidisciplinary</topic><topic>Science</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Dong, Linpeng</creatorcontrib><creatorcontrib>Jia, Renxu</creatorcontrib><creatorcontrib>Xin, Bin</creatorcontrib><creatorcontrib>Peng, Bo</creatorcontrib><creatorcontrib>Zhang, Yuming</creatorcontrib><collection>Springer Nature OA Free Journals</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Scientific reports</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Dong, Linpeng</au><au>Jia, Renxu</au><au>Xin, Bin</au><au>Peng, Bo</au><au>Zhang, Yuming</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3</atitle><jtitle>Scientific reports</jtitle><stitle>Sci Rep</stitle><date>2017-01-09</date><risdate>2017</risdate><volume>7</volume><issue>1</issue><spage>40160</spage><epage>40160</epage><pages>40160-40160</pages><artnum>40160</artnum><issn>2045-2322</issn><eissn>2045-2322</eissn><abstract>The structural, electronic, and optical properties of β-Ga
2
O
3
with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga
2
O
3
are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga
2
O
3
films are deposited under different O
2
volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O
2
can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga
2
O
3
.</abstract><cop>London</cop><pub>Nature Publishing Group UK</pub><pmid>28065936</pmid><doi>10.1038/srep40160</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | 639/301/1034 639/638/440 Humanities and Social Sciences multidisciplinary Science |
| title | Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3 |
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