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Title: Ab initio study of thermoelectric properties of doped SnO{sub 2} superlattices

Abstract

Transparent conductive oxides, such as tin dioxide (SnO{sub 2}), have recently shown to be promising materials for thermoelectric applications. In this work we studied the thermoelectric properties of Fe-, Sb- and Zn-uniformly doping and co-doping SnO{sub 2}, as well as of Sb and Zn planar (or delta)-doped layers in SnO{sub 2} forming oxide superlattices (SLs). Based on the semiclassical Boltzmann transport equations (BTE) in conjunction with ab initio electronic structure calculations, the Seebeck coefficient (S) and figure of merit (ZT) are obtained for these systems, and are compared with available experimental data. The delta doping approach introduces a remarkable modification in the electronic structure of tin dioxide, when compared with the uniform doping, and colossal values for ZT are predicted for the delta-doped oxide SLs. This result is a consequence of the two-dimensional electronic confinement and the strong anisotropy introduced by the doped planes. In comparison with the uniformly doped systems, our predictions reveal a promising use of delta-doped SnO{sub 2} SLs for enhanced S and ZT, which emerge as potential candidates for thermoelectric applications. - Graphical abstract: Band structure and Figure of merit for SnO2:Sb superlattice along Z direction, P. D. Borges, D. E. S. Silva, N. S. Castro,more » C. R. Ferreira, F. G. Pinto, J. Tronto and L. Scolfaro, Ab initio study of thermoelectric properties of doped SnO2 superlattices. - Highlights: • Thermoelectric properties of SnO{sub 2}-based alloys and superlattices. • High figure of merit is predicted for planar-doped SnO{sub 2} superlattices. • Nanotechnology has an important role for the development of thermoelectric devices.« less

Authors:
 [1]; ; ; ; ;  [1];  [2]
  1. Instituto de Ciências Exatas e Tecnológicas, Universidade Federal de Viçosa, 38810-000 Rio Paranaíba, MG (Brazil)
  2. Department of Physics, Texas State University, 78666 San Marcos, TX (United States)
Publication Date:
OSTI Identifier:
22573935
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 231; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ALLOYS; ANISOTROPY; BOLTZMANN EQUATION; COMPARATIVE EVALUATIONS; DOPED MATERIALS; ELECTRONIC STRUCTURE; EXPERIMENTAL DATA; LAYERS; NANOTECHNOLOGY; PERFORMANCE; SEMICLASSICAL APPROXIMATION; SUPERLATTICES; THERMOELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES; TIN OXIDES

Citation Formats

Borges, P.D., E-mail: pdborges@gmail.com, Silva, D.E.S., Castro, N.S., Ferreira, C.R., Pinto, F.G., Tronto, J., and Scolfaro, L.. Ab initio study of thermoelectric properties of doped SnO{sub 2} superlattices. United States: N. p., 2015. Web. doi:10.1016/J.JSSC.2015.08.024.
Borges, P.D., E-mail: pdborges@gmail.com, Silva, D.E.S., Castro, N.S., Ferreira, C.R., Pinto, F.G., Tronto, J., & Scolfaro, L.. Ab initio study of thermoelectric properties of doped SnO{sub 2} superlattices. United States. doi:10.1016/J.JSSC.2015.08.024.
Borges, P.D., E-mail: pdborges@gmail.com, Silva, D.E.S., Castro, N.S., Ferreira, C.R., Pinto, F.G., Tronto, J., and Scolfaro, L.. Sun . "Ab initio study of thermoelectric properties of doped SnO{sub 2} superlattices". United States. doi:10.1016/J.JSSC.2015.08.024.
@article{osti_22573935,
title = {Ab initio study of thermoelectric properties of doped SnO{sub 2} superlattices},
author = {Borges, P.D., E-mail: pdborges@gmail.com and Silva, D.E.S. and Castro, N.S. and Ferreira, C.R. and Pinto, F.G. and Tronto, J. and Scolfaro, L.},
abstractNote = {Transparent conductive oxides, such as tin dioxide (SnO{sub 2}), have recently shown to be promising materials for thermoelectric applications. In this work we studied the thermoelectric properties of Fe-, Sb- and Zn-uniformly doping and co-doping SnO{sub 2}, as well as of Sb and Zn planar (or delta)-doped layers in SnO{sub 2} forming oxide superlattices (SLs). Based on the semiclassical Boltzmann transport equations (BTE) in conjunction with ab initio electronic structure calculations, the Seebeck coefficient (S) and figure of merit (ZT) are obtained for these systems, and are compared with available experimental data. The delta doping approach introduces a remarkable modification in the electronic structure of tin dioxide, when compared with the uniform doping, and colossal values for ZT are predicted for the delta-doped oxide SLs. This result is a consequence of the two-dimensional electronic confinement and the strong anisotropy introduced by the doped planes. In comparison with the uniformly doped systems, our predictions reveal a promising use of delta-doped SnO{sub 2} SLs for enhanced S and ZT, which emerge as potential candidates for thermoelectric applications. - Graphical abstract: Band structure and Figure of merit for SnO2:Sb superlattice along Z direction, P. D. Borges, D. E. S. Silva, N. S. Castro, C. R. Ferreira, F. G. Pinto, J. Tronto and L. Scolfaro, Ab initio study of thermoelectric properties of doped SnO2 superlattices. - Highlights: • Thermoelectric properties of SnO{sub 2}-based alloys and superlattices. • High figure of merit is predicted for planar-doped SnO{sub 2} superlattices. • Nanotechnology has an important role for the development of thermoelectric devices.},
doi = {10.1016/J.JSSC.2015.08.024},
journal = {Journal of Solid State Chemistry},
number = ,
volume = 231,
place = {United States},
year = {Sun Nov 15 00:00:00 EST 2015},
month = {Sun Nov 15 00:00:00 EST 2015}
}