Suppression of magnetism and Seebeck effect in Na0.875CoO2 induced by SbCo dopants

M. H.N. Assadi; Paolo Mele; Marco Fronzi

doi:10.1007/s40243-020-0165-9

Suppression of magnetism and Seebeck effect in Na_0.875CoO₂ induced by Sb_Co dopants

M. H.N. Assadi, Paolo Mele, Marco Fronzi

研究成果: Article › 査読

4 被引用数 (Scopus)

抄録

We examined the electronic property of Sb-doped Na_0.785CoO₂ 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 Na_0.875CoO₂ lattice structure. We also showed that the Sb_Co dopants adopted the + 5 oxidation state introducing two electrons into the host Na_0.875CoO₂ 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 Na_0.875(Co_0.9375Sb_0.0625)O₂ non-magnetic and diminished the compound’s thermoelectric effect. Furthermore, the Sb_Co 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 Na_xCoO₂ that replace a Co.

本文言語	English
論文番号	5
ジャーナル	Materials for Renewable and Sustainable Energy
巻	9
号	1
DOI	https://doi.org/10.1007/s40243-020-0165-9
出版ステータス	Published - 2020 3月 1

ASJC Scopus subject areas

電子材料、光学材料、および磁性材料
再生可能エネルギー、持続可能性、環境
燃料技術
材料化学

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10.1007/s40243-020-0165-9

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引用スタイル

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title = "Suppression of magnetism and Seebeck effect in Na0.875CoO2 induced by SbCo dopants",

abstract = "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{\textquoteright}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.",

keywords = "Density functional theory, Magnetism, Sb dopant, Sodium cobaltate, Thermoelectric effect",

author = "Assadi, {M. H.N.} and Paolo Mele and Marco Fronzi",

note = "Funding Information: This work was supported by the Australian Research Council. The simulation facility was provided by Australian National Computational Infrastructure and Intersect Ltd. Publisher Copyright: {\textcopyright} 2020, The Author(s). Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",

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AU - Fronzi, Marco

N1 - Funding Information: This work was supported by the Australian Research Council. The simulation facility was provided by Australian National Computational Infrastructure and Intersect Ltd. Publisher Copyright: © 2020, The Author(s). Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2020/3/1

Y1 - 2020/3/1

N2 - 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.

AB - 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.

KW - Density functional theory

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KW - Sb dopant

KW - Sodium cobaltate

KW - Thermoelectric effect

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