Ordered vacancy compounds: the case of the Mangéli phases of TiO2
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , |
Tipo de documento: | Capítulo de livro |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/B978-0-323-85588-4.00014-3 http://hdl.handle.net/11449/248517 |
Resumo: | Defects typically appear in materials in very limited quantities, usually of the order of 1016-1019/cm3. In some cases, however, these defects can be observed in a much larger concentration, enough to change the stoichiometry of the parent compound and even change their crystal structure. An important class of these materials is the ordered vacancy compounds, first proposed for CdIn2Se4. Other compounds, such as hybrid perovskites, can also present ordered vacancy compounds, such as Cs2SnI6, derived from CsSnI3. In this chapter, we will discuss ordered vacancy compounds derived from the transition metal oxide compound TiO2. These are known as the Magnéli phases of TiO2 and can be constructed by removing oxygen atoms from the host lattice. There are several different polymorphs that can be created by changing the quantity of oxygen vacancies, including Ti2O3, Ti3O5, and Ti4O7 (based on the formula Ti n O2n−1). We will discuss the structural determination of these materials that can be created by sliding planes from the rutile TiO2 structure. Also, the electronic structure of these compounds is characteristic of intermediate band materials and can be directly correlated to the properties of oxygen vacancies in TiO2. Lastly, we will discuss the potential applications of this kind of materials that can include memristors and batteries. |
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Ordered vacancy compounds: the case of the Mangéli phases of TiO2Computational simulationDensity functional theoryDFTMagnéli phasesMemristive devicesMemristorTitanium oxideDefects typically appear in materials in very limited quantities, usually of the order of 1016-1019/cm3. In some cases, however, these defects can be observed in a much larger concentration, enough to change the stoichiometry of the parent compound and even change their crystal structure. An important class of these materials is the ordered vacancy compounds, first proposed for CdIn2Se4. Other compounds, such as hybrid perovskites, can also present ordered vacancy compounds, such as Cs2SnI6, derived from CsSnI3. In this chapter, we will discuss ordered vacancy compounds derived from the transition metal oxide compound TiO2. These are known as the Magnéli phases of TiO2 and can be constructed by removing oxygen atoms from the host lattice. There are several different polymorphs that can be created by changing the quantity of oxygen vacancies, including Ti2O3, Ti3O5, and Ti4O7 (based on the formula Ti n O2n−1). We will discuss the structural determination of these materials that can be created by sliding planes from the rutile TiO2 structure. Also, the electronic structure of these compounds is characteristic of intermediate band materials and can be directly correlated to the properties of oxygen vacancies in TiO2. Lastly, we will discuss the potential applications of this kind of materials that can include memristors and batteries.Flextronics Research Institute, SPInstituto de Física Teórica São Paulo State University, SPFederal University of ABC (UFABC), SPInstituto de Física Teórica São Paulo State University, SPFlextronics Research InstituteUniversidade Estadual Paulista (UNESP)Universidade Federal do ABC (UFABC)Michejevs Padilha, Antonio ClaudioRocha, Alexandre Reily [UNESP]Dalpian, Gustavo Martini2023-07-29T13:46:08Z2023-07-29T13:46:08Z2022-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/bookPart533-565http://dx.doi.org/10.1016/B978-0-323-85588-4.00014-3Metal Oxide Defects: Fundamentals, Design, Development and Applications, p. 533-565.http://hdl.handle.net/11449/24851710.1016/B978-0-323-85588-4.00014-32-s2.0-85150098690Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengMetal Oxide Defects: Fundamentals, Design, Development and Applicationsinfo:eu-repo/semantics/openAccess2023-07-29T13:46:08Zoai:repositorio.unesp.br:11449/248517Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462023-07-29T13:46:08Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 |
title |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 |
spellingShingle |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 Michejevs Padilha, Antonio Claudio Computational simulation Density functional theory DFT Magnéli phases Memristive devices Memristor Titanium oxide |
title_short |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 |
title_full |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 |
title_fullStr |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 |
title_full_unstemmed |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 |
title_sort |
Ordered vacancy compounds: the case of the Mangéli phases of TiO2 |
author |
Michejevs Padilha, Antonio Claudio |
author_facet |
Michejevs Padilha, Antonio Claudio Rocha, Alexandre Reily [UNESP] Dalpian, Gustavo Martini |
author_role |
author |
author2 |
Rocha, Alexandre Reily [UNESP] Dalpian, Gustavo Martini |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Flextronics Research Institute Universidade Estadual Paulista (UNESP) Universidade Federal do ABC (UFABC) |
dc.contributor.author.fl_str_mv |
Michejevs Padilha, Antonio Claudio Rocha, Alexandre Reily [UNESP] Dalpian, Gustavo Martini |
dc.subject.por.fl_str_mv |
Computational simulation Density functional theory DFT Magnéli phases Memristive devices Memristor Titanium oxide |
topic |
Computational simulation Density functional theory DFT Magnéli phases Memristive devices Memristor Titanium oxide |
description |
Defects typically appear in materials in very limited quantities, usually of the order of 1016-1019/cm3. In some cases, however, these defects can be observed in a much larger concentration, enough to change the stoichiometry of the parent compound and even change their crystal structure. An important class of these materials is the ordered vacancy compounds, first proposed for CdIn2Se4. Other compounds, such as hybrid perovskites, can also present ordered vacancy compounds, such as Cs2SnI6, derived from CsSnI3. In this chapter, we will discuss ordered vacancy compounds derived from the transition metal oxide compound TiO2. These are known as the Magnéli phases of TiO2 and can be constructed by removing oxygen atoms from the host lattice. There are several different polymorphs that can be created by changing the quantity of oxygen vacancies, including Ti2O3, Ti3O5, and Ti4O7 (based on the formula Ti n O2n−1). We will discuss the structural determination of these materials that can be created by sliding planes from the rutile TiO2 structure. Also, the electronic structure of these compounds is characteristic of intermediate band materials and can be directly correlated to the properties of oxygen vacancies in TiO2. Lastly, we will discuss the potential applications of this kind of materials that can include memristors and batteries. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-01-01 2023-07-29T13:46:08Z 2023-07-29T13:46:08Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/bookPart |
format |
bookPart |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/B978-0-323-85588-4.00014-3 Metal Oxide Defects: Fundamentals, Design, Development and Applications, p. 533-565. http://hdl.handle.net/11449/248517 10.1016/B978-0-323-85588-4.00014-3 2-s2.0-85150098690 |
url |
http://dx.doi.org/10.1016/B978-0-323-85588-4.00014-3 http://hdl.handle.net/11449/248517 |
identifier_str_mv |
Metal Oxide Defects: Fundamentals, Design, Development and Applications, p. 533-565. 10.1016/B978-0-323-85588-4.00014-3 2-s2.0-85150098690 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Metal Oxide Defects: Fundamentals, Design, Development and Applications |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
533-565 |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1799964923297529856 |