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First-principles investigation of electronic structure and transport properties of CoSb3 under different pressures
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
2012 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 549, 22-26 p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure of pure CoSb3 (undoped) and the electronic transport properties as a function of chemical potential (mu) of CoSb3 under different pressures were studied systematically and in detailin our research. Direct band gap change to indirect band gap with increasing pressure was found for the undoped CoSb3. The electrical conductivity of undoped CoSb3 significantly decreases with increasing pressure from 0 to 10 GPa, the Seebeck coefficient of undoped CoSb3 significantly enhanced with increasing pressure. The n-type of doping in CoSb3 would be more favorable for enhancing the thermoelectric properties than that of p-type doping under pressure.

Place, publisher, year, edition, pages
2012. Vol. 549, 22-26 p.
Keyword [en]
Total-Energy Calculations, Wave Basis-Set, Thermoelectric-Materials, Semiconductors, Metals, Heat
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-104999DOI: 10.1016/j.cplett.2012.08.006ISI: 000309608900005ScopusID: 2-s2.0-84866728913OAI: diva2:569998

QC 20121116

Available from: 2012-11-16 Created: 2012-11-15 Last updated: 2012-11-16Bibliographically approved

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