Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO
Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than th...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Oba, Fumiyasu [verfasserIn] Adachi, Hirohiko [verfasserIn] Tanaka, Isao [verfasserIn] |
|---|
| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2000 |
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| Übergeordnetes Werk: |
Enthalten in: Journal of materials research - Berlin : Springer, 1986, 15(2000), 10 vom: 01. Okt., Seite 2167-2175 |
|---|---|
| Übergeordnetes Werk: |
volume:15 ; year:2000 ; number:10 ; day:01 ; month:10 ; pages:2167-2175 |
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| DOI / URN: |
10.1557/JMR.2000.0312 |
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| 520 | |a Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. | ||
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10.1557/JMR.2000.0312 doi (DE-627)SPR042982898 (DE-599)SPRJMR.2000.0312-e (SPR)JMR.2000.0312-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Oba, Fumiyasu verfasserin aut Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO 2000 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 15(2000), 10 vom: 01. Okt., Seite 2167-2175 (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:15 year:2000 number:10 day:01 month:10 pages:2167-2175 https://dx.doi.org/10.1557/JMR.2000.0312 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 15 2000 10 01 10 2167-2175 |
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10.1557/JMR.2000.0312 doi (DE-627)SPR042982898 (DE-599)SPRJMR.2000.0312-e (SPR)JMR.2000.0312-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Oba, Fumiyasu verfasserin aut Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO 2000 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 15(2000), 10 vom: 01. Okt., Seite 2167-2175 (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:15 year:2000 number:10 day:01 month:10 pages:2167-2175 https://dx.doi.org/10.1557/JMR.2000.0312 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 15 2000 10 01 10 2167-2175 |
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10.1557/JMR.2000.0312 doi (DE-627)SPR042982898 (DE-599)SPRJMR.2000.0312-e (SPR)JMR.2000.0312-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Oba, Fumiyasu verfasserin aut Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO 2000 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 15(2000), 10 vom: 01. Okt., Seite 2167-2175 (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:15 year:2000 number:10 day:01 month:10 pages:2167-2175 https://dx.doi.org/10.1557/JMR.2000.0312 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 15 2000 10 01 10 2167-2175 |
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10.1557/JMR.2000.0312 doi (DE-627)SPR042982898 (DE-599)SPRJMR.2000.0312-e (SPR)JMR.2000.0312-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Oba, Fumiyasu verfasserin aut Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO 2000 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 15(2000), 10 vom: 01. Okt., Seite 2167-2175 (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:15 year:2000 number:10 day:01 month:10 pages:2167-2175 https://dx.doi.org/10.1557/JMR.2000.0312 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 15 2000 10 01 10 2167-2175 |
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10.1557/JMR.2000.0312 doi (DE-627)SPR042982898 (DE-599)SPRJMR.2000.0312-e (SPR)JMR.2000.0312-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Oba, Fumiyasu verfasserin aut Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO 2000 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. Adachi, Hirohiko verfasserin aut Tanaka, Isao verfasserin aut Enthalten in Journal of materials research Berlin : Springer, 1986 15(2000), 10 vom: 01. Okt., Seite 2167-2175 (DE-627)320527026 (DE-600)2015297-8 2044-5326 nnns volume:15 year:2000 number:10 day:01 month:10 pages:2167-2175 https://dx.doi.org/10.1557/JMR.2000.0312 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_24 GBV_ILN_31 GBV_ILN_70 GBV_ILN_120 GBV_ILN_293 GBV_ILN_374 GBV_ILN_702 GBV_ILN_2005 GBV_ILN_2190 GBV_ILN_2336 GBV_ILN_4126 51.00 ASE AR 15 2000 10 01 10 2167-2175 |
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Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. |
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Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. |
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Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states. |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR042982898</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20220112054254.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">210203s2000 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1557/JMR.2000.0312</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR042982898</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)SPRJMR.2000.0312-e</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)JMR.2000.0312-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">670</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">51.00</subfield><subfield code="2">bkl</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Oba, Fumiyasu</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Energetics and electronic structure of point defects associated with oxygen excess at a tilt boundary of ZnO</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2000</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract The formation energies and electronic structure of zinc vacancies and oxygen interstitials at a tilt boundary of ZnO were investigated by a combination of static lattice and first-principles molecular orbital methods. For both of the defect species, the formation energies were lower than those of the bulk defects at certain sites in the grain boundary. The defects with low formation energies formed electronic states close to the top of the valence band. The interfacial electronic states observed experimentally in ZnO varistors cannot be explained solely by the point defects associated with the oxygen excess: the effects of impurities should be significant for the states.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Adachi, Hirohiko</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Tanaka, Isao</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Journal of materials research</subfield><subfield code="d">Berlin : Springer, 1986</subfield><subfield code="g">15(2000), 10 vom: 01. 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