Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P
Yusupov K. Inerbaev T. Råsander M. Pankratova D. Concina I. Larsson A.J. Vomiero A.
22 October 2021Elsevier Inc.
iScience
2021#24Issue 10
Thermoelectric materials convert waste heat into electric energy. Oxyselenide-based material, specifically, p-type BiCuSeO, is one of the most promising materials for these applications. There are numerous approaches to improve the heat-to-electricity conversion performance. Usually, these approaches are applied individually, starting from the pure intrinsic material. Higher performance could, however, be reached by combining a few strategies simultaneously. In the current work, yttrium, niobium, and phosphorous substitutions on the bismuth sites in already bismuth-deficient Bi1-xCuSeO systems were investigated via density functional theory. The bismuth-deficient system was used as the reference system for further introduction of substitutional defects. The substitution with phosphorous showed a decrease of up to 40 meV (11%) in the energy gap between conduction and valence bands at the highest substitution concentration. Doping with niobium led to the system changing from a p-type to an n-type conductor, which provides a possible route to obtain n-type BiCuSeO systems.
Energy materials , Energy Resources , Thermal property
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Institute of Physics, Chemistry and Biology (IFM), Linkoping University, Linkoping, 583 30, Sweden
Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk, 630090, Russian Federation
L. N. Gumilyov Eurasian National University, Nur-Sultan, 010008, Kazakhstan
Experimental Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, Luleå, 97 187, Sweden
Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, Luleå, 97 187, Sweden
Department of Molecular Sciences and Nanosystems, Ca’ Foscari University of Venice, Via Torino 155, Venezia Mestre, 30172, Italy
Institute of Physics
Sobolev Institute of Geology and Mineralogy SB RAS
L. N. Gumilyov Eurasian National University
Experimental Physics
Applied Physics
Department of Molecular Sciences and Nanosystems
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