Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P
Khabib Yusupov,
Talgat Inerbaev,
Mikael Råsander,
Daria Pankratova,
Isabella Concina,
Andreas J. Larsson,
Alberto Vomiero
Affiliations
Khabib Yusupov
Institute of Physics, Chemistry and Biology (IFM), Linkoping University, 583 30, Linkoping, Sweden; Corresponding author
Talgat Inerbaev
Sobolev Institute of Geology and Mineralogy SB RAS, Novosibirsk 630090, Russia; L. N. Gumilyov Eurasian National University, Nur-Sultan 010008, Kazakhstan
Mikael Råsander
Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, Sweden
Daria Pankratova
Experimental Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, Sweden
Isabella Concina
Experimental Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, Sweden
Andreas J. Larsson
Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, Sweden
Alberto Vomiero
Experimental Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97 187 Luleå, Sweden; Department of Molecular Sciences and Nanosystems, Ca’ Foscari University of Venice, Via Torino 155, 30172 Venezia Mestre, Italy; Corresponding author
Summary: 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.
