Al-doped ZnO: Electronic, electrical and structural properties
Changes in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. A periodic supercell of 128 atoms has been exploited throughout the study. The atomic parameters for Zn atom were obtained...
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2010
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| Online Zugang: | http://dspace.utpl.edu.ec/handle/123456789/19280 |
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| author | Maldonado, F. |
| author2 | Stashans, A. |
| author2_role | author |
| author_facet | Maldonado, F. Stashans, A. |
| author_role | author |
| collection | Repositorio Universidad Técnica Particular de Loja |
| dc.creator.none.fl_str_mv | Maldonado, F. Stashans, A. |
| dc.date.none.fl_str_mv | 10/02/2010 2010-02-03 2010-05-01 2017-06-16T22:03:17Z 2017-06-16T22:03:17Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.jpcs.2010.02.001 223697 10.1016/j.jpcs.2010.02.001 http://dspace.utpl.edu.ec/handle/123456789/19280 |
| dc.language.none.fl_str_mv | Inglés |
| dc.publisher.none.fl_str_mv | Journal of Physics and Chemistry of Solids |
| dc.rights.none.fl_str_mv | info:eu-repo/semantics/openAccess |
| dc.source.none.fl_str_mv | reponame:Repositorio Universidad Técnica Particular de Loja instname:Universidad Técnica Particular de Loja instacron:UTPL |
| dc.subject.none.fl_str_mv | A. Electronic materials |
| dc.title.none.fl_str_mv | Al-doped ZnO: Electronic, electrical and structural properties |
| dc.type.none.fl_str_mv | info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| description | Changes in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. A periodic supercell of 128 atoms has been exploited throughout the study. The atomic parameters for Zn atom were obtained by reproducing the main properties of ZnO crystal as well as the first three ionization potentials of Zn atom. The perturbation imposed by Al atom incorporation leads to the atomic relaxation, which is computed and discussed in detail. A novel effect of electron density redistribution between different atomic orbitals within the same atom has been found. This phenomenon influences atomic rearrangement near Al impurity. The Al doping generates a free electron in the conduction band, which can be considered as a large radius electron polaron increasing the n-type electrical conductivity in the crystal in agreement with the known experimental data. The obtained small increase in the band-gap width due to the impurity incorporation resolves existing experimental debates on this point. © 2010 Elsevier Ltd. All rights reserved. |
| eu_rights_str_mv | openAccess |
| format | article |
| id | UTPL_394714d9d166e978dad2dc7cacbf2c90 |
| identifier_str_mv | 10.1016/j.jpcs.2010.02.001 223697 |
| instacron_str | UTPL |
| institution | UTPL |
| instname_str | Universidad Técnica Particular de Loja |
| language_invalid_str_mv | Inglés |
| network_acronym_str | UTPL |
| network_name_str | Repositorio Universidad Técnica Particular de Loja |
| oai_identifier_str | oai:dspace.utpl.edu.ec:123456789/19280 |
| publishDate | 2010 |
| publisher.none.fl_str_mv | Journal of Physics and Chemistry of Solids |
| reponame_str | Repositorio Universidad Técnica Particular de Loja |
| repository.mail.fl_str_mv | . |
| repository.name.fl_str_mv | Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Loja |
| repository_id_str | 1227 |
| spelling | Al-doped ZnO: Electronic, electrical and structural propertiesMaldonado, F.Stashans, A.A. Electronic materialsChanges in structural, electrical and electronic properties of zinc oxide (ZnO) due to Al doping are studied using a quantum-chemical approach based on the Hartree-Fock theory. A periodic supercell of 128 atoms has been exploited throughout the study. The atomic parameters for Zn atom were obtained by reproducing the main properties of ZnO crystal as well as the first three ionization potentials of Zn atom. The perturbation imposed by Al atom incorporation leads to the atomic relaxation, which is computed and discussed in detail. A novel effect of electron density redistribution between different atomic orbitals within the same atom has been found. This phenomenon influences atomic rearrangement near Al impurity. The Al doping generates a free electron in the conduction band, which can be considered as a large radius electron polaron increasing the n-type electrical conductivity in the crystal in agreement with the known experimental data. The obtained small increase in the band-gap width due to the impurity incorporation resolves existing experimental debates on this point. © 2010 Elsevier Ltd. All rights reserved.Journal of Physics and Chemistry of Solids2017-06-16T22:03:17Z2010-02-032017-06-16T22:03:17Z2010-05-0110/02/2010info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10.1016/j.jpcs.2010.02.00122369710.1016/j.jpcs.2010.02.001http://dspace.utpl.edu.ec/handle/123456789/19280Inglésinfo:eu-repo/semantics/openAccessreponame:Repositorio Universidad Técnica Particular de Lojainstname:Universidad Técnica Particular de Lojainstacron:UTPL2017-06-16T22:03:17Zoai:dspace.utpl.edu.ec:123456789/19280Institucionalhttps://dspace.utpl.edu.ec/Institución privadahttps://www.utpl.edu.ec/https://dspace.utpl.edu.ec/oai.Ecuador...opendoar:12272017-06-16T22:03:17Repositorio Universidad Técnica Particular de Loja - Universidad Técnica Particular de Lojafalse |
| spellingShingle | Al-doped ZnO: Electronic, electrical and structural properties Maldonado, F. A. Electronic materials |
| status_str | publishedVersion |
| title | Al-doped ZnO: Electronic, electrical and structural properties |
| title_full | Al-doped ZnO: Electronic, electrical and structural properties |
| title_fullStr | Al-doped ZnO: Electronic, electrical and structural properties |
| title_full_unstemmed | Al-doped ZnO: Electronic, electrical and structural properties |
| title_short | Al-doped ZnO: Electronic, electrical and structural properties |
| title_sort | Al-doped ZnO: Electronic, electrical and structural properties |
| topic | A. Electronic materials |
| url | http://dspace.utpl.edu.ec/handle/123456789/19280 |