Suppression of magnetism and Seebeck effect in Na<inf>0.875</inf>CoO<inf>2</inf> induced by Sb<inf>Co</inf> dopants

Assadi, MHN; Mele, P; Fronzi, M

Suppression of magnetism and Seebeck effect in Na<inf>0.875</inf>CoO<inf>2</inf> induced by Sb<inf>Co</inf> dopants

Assadi, MHN Mele, P Fronzi, M

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Publisher:: Springer Science and Business Media LLC
Publication Type:: Journal Article
Citation:: Materials for Renewable and Sustainable Energy, 2020, 9, (1)
Issue Date:: 2020-03-01

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Field	Value	Language
dc.contributor.author	Assadi, MHN
dc.contributor.author	Mele, P
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216
dc.date.accessioned	2020-10-21T05:48:11Z
dc.date.available	2020-10-21T05:48:11Z
dc.date.issued	2020-03-01
dc.identifier.citation	Materials for Renewable and Sustainable Energy, 2020, 9, (1)
dc.identifier.issn	2194-1459
dc.identifier.issn	2194-1467
dc.identifier.uri	http://hdl.handle.net/10453/143437
dc.description.abstract	© 2020, The Author(s). We examined the electronic property of Sb-doped Na0.785CoO2 using density functional calculations based on GGA+U formalism. We demonstrated that Sb dopants were the most stable when replacing Co ions within the complex Na0.875CoO2 lattice structure. We also showed that the SbCo dopants adopted the + 5 oxidation state introducing two electrons into the host Na0.875CoO2 compound. The newly introduced electrons recombined with holes that were borne on Co4+ sites that had been created by sodium vacancies. The elimination of Co4+ species, in turn, rendered Na0.875(Co0.9375Sb0.0625)O2 non-magnetic and diminished the compound’s thermoelectric effect. Furthermore, the SbCo dopants tended to aggregate with the Na vacancies keeping a minimum distance. The conclusions drawn here can be generalised to other highly oxidised dopants in NaxCoO2 that replace a Co.
dc.language	en
dc.publisher	Springer Science and Business Media LLC
dc.relation.ispartof	Materials for Renewable and Sustainable Energy
dc.relation.isbasedon	10.1007/s40243-020-0165-9
dc.rights	info:eu-repo/semantics/restrictedAccess
dc.title	Suppression of magnetism and Seebeck effect in Na<inf>0.875</inf>CoO<inf>2</inf> induced by Sb<inf>Co</inf> dopants
dc.type	Journal Article
utslib.citation.volume	9
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney
utslib.copyright.status	closed_access	*
pubs.consider-herdc	false
dc.date.updated	2020-10-21T05:47:28Z
pubs.issue	1
pubs.publication-status	Published
pubs.volume	9
utslib.citation.issue	1

Abstract:

© 2020, The Author(s). We examined the electronic property of Sb-doped Na0.785CoO2 using density functional calculations based on GGA+U formalism. We demonstrated that Sb dopants were the most stable when replacing Co ions within the complex Na0.875CoO2 lattice structure. We also showed that the SbCo dopants adopted the + 5 oxidation state introducing two electrons into the host Na0.875CoO2 compound. The newly introduced electrons recombined with holes that were borne on Co4+ sites that had been created by sodium vacancies. The elimination of Co4+ species, in turn, rendered Na0.875(Co0.9375Sb0.0625)O2 non-magnetic and diminished the compound’s thermoelectric effect. Furthermore, the SbCo dopants tended to aggregate with the Na vacancies keeping a minimum distance. The conclusions drawn here can be generalised to other highly oxidised dopants in NaxCoO2 that replace a Co.

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http://hdl.handle.net/10453/143437