Article (Scientific journals)
First-Principles Modeling of SrTiO3 Based Oxides for Thermoelectric Applications
Bilc, Daniel; Floare, Calin; Zârbo, Liviu et al.
2016In Journal of Physical Chemistry. C, Nanomaterials and interfaces, 120, p. 25678
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Abstract :
[en] Using first-principles electronic structure calcu- lations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures of SrTiO3/KNbO3, SrTiO3/LaVO3, SrO[SrTiO3], SrO[SrTiO3]2, and SrO[CoO2F] superlattices identifying those nanostruc- tures 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.
Research center :
CESAM - Complex and Entangled Systems from Atoms to Materials - ULiège
Disciplines :
Physics
Author, co-author :
Bilc, Daniel ;  INCDTIM
Floare, Calin;  INCDTIM
Zârbo, Liviu;  INCDTIM
Garabagiu, Sorina;  INCDTIM
Lemal, Sébastien ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Language :
English
Title :
First-Principles Modeling of SrTiO3 Based Oxides for Thermoelectric Applications
Publication date :
2016
Journal title :
Journal of Physical Chemistry. C, Nanomaterials and interfaces
ISSN :
1932-7447
eISSN :
1932-7455
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
120
Pages :
25678
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]
Available on ORBi :
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