First-Principles Modeling of SrTiO3 Based Oxides for Thermoelectric Applications
| Autor: | Sébastien Lemal, Philippe Ghosez, Daniel Bilc, Sorina Garabagiu, Liviu P. Zârbo, Călin G. Floare |
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| Rok vydání: | 2016 |
| Předmět: |
Materials science
Superlattice Oxide FOS: Physical sciences Nanotechnology 02 engineering and technology Electronic structure 01 natural sciences Condensed Matter::Materials Science chemistry.chemical_compound Effective mass (solid-state physics) 0103 physical sciences Thermoelectric effect Physical and Theoretical Chemistry 010306 general physics Anisotropy Condensed Matter - Materials Science Condensed matter physics business.industry Materials Science (cond-mat.mtrl-sci) 021001 nanoscience & nanotechnology Surfaces Coatings and Films Electronic Optical and Magnetic Materials General Energy Semiconductor chemistry Charge carrier 0210 nano-technology business |
| Zdroj: | The Journal of Physical Chemistry C. 120:25678-25688 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.6b07634 |
| Popis: | Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic electronic bands. We showed recently that highly anisotropic flat-and-dispersive bands can maximize the thermoelectric power factor, and at the same time they can produce low dimensional electronic transport in bulk semiconductors. Although most of the considered nanostructures show such highly anisotropic bands, their predicted thermoelectric performance is not improved over that of SrTiO3. Besides highly anisotropic character, we emphasize the importance of the large weights of electronic states participating in transport and the small effective mass of charge carriers along the transport direction. These requirements may be better achieved in binary transition metal oxides than in ABO3 perovskite oxide materials. 10 pages, 12 figures, and 3 tables |
| Databáze: | OpenAIRE |
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