SbCo掺杂剂对Na0.875CoO2磁性及塞贝克效应的抑制

IF 3.6 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Materials for Renewable and Sustainable Energy Pub Date : 2020-01-21 DOI:10.1007/s40243-020-0165-9
M. H. N. Assadi, Paolo Mele, Marco Fronzi
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引用次数: 4

摘要

采用基于GGA+U形式的密度泛函计算方法研究了sb掺杂Na0.785CoO2的电子性质。结果表明,Sb掺杂剂在取代复合Na0.875CoO2晶格结构中的Co离子时最稳定。我们还发现SbCo掺杂剂采用了?+?5氧化态引入两个电子到宿主Na0.875CoO2化合物中。新引入的电子与由钠空位产生的Co4+位点上的空穴重新结合。Co4+的去除使Na0.875(Co0.9375Sb0.0625)O2无磁性,降低了化合物的热电效应。此外,SbCo掺杂剂倾向于以Na空位保持最小距离的方式聚集。这里得出的结论可以推广到NaxCoO2中取代Co的其他高度氧化掺杂物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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

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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来源期刊
Materials for Renewable and Sustainable Energy
Materials for Renewable and Sustainable Energy MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
7.90
自引率
2.20%
发文量
8
审稿时长
13 weeks
期刊介绍: Energy is the single most valuable resource for human activity and the basis for all human progress. Materials play a key role in enabling technologies that can offer promising solutions to achieve renewable and sustainable energy pathways for the future. Materials for Renewable and Sustainable Energy has been established to be the world''s foremost interdisciplinary forum for publication of research on all aspects of the study of materials for the deployment of renewable and sustainable energy technologies. The journal covers experimental and theoretical aspects of materials and prototype devices for sustainable energy conversion, storage, and saving, together with materials needed for renewable fuel production. It publishes reviews, original research articles, rapid communications, and perspectives. All manuscripts are peer-reviewed for scientific quality. Topics include: 1. MATERIALS for renewable energy storage and conversion: Batteries, Supercapacitors, Fuel cells, Hydrogen storage, and Photovoltaics and solar cells. 2. MATERIALS for renewable and sustainable fuel production: Hydrogen production and fuel generation from renewables (catalysis), Solar-driven reactions to hydrogen and fuels from renewables (photocatalysis), Biofuels, and Carbon dioxide sequestration and conversion. 3. MATERIALS for energy saving: Thermoelectrics, Novel illumination sources for efficient lighting, and Energy saving in buildings. 4. MATERIALS modeling and theoretical aspects. 5. Advanced characterization techniques of MATERIALS Materials for Renewable and Sustainable Energy is committed to upholding the integrity of the scientific record. As a member of the Committee on Publication Ethics (COPE) the journal will follow the COPE guidelines on how to deal with potential acts of misconduct. Authors should refrain from misrepresenting research results which could damage the trust in the journal and ultimately the entire scientific endeavor. Maintaining integrity of the research and its presentation can be achieved by following the rules of good scientific practice as detailed here: https://www.springer.com/us/editorial-policies
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