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Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P

ABSTRACT: 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. Graphical abstract Highlights • Investigation of new semiconductor materials for thermoelectric application• Study of electronic structure via density functional theory• Prediction of new n-type semiconductor material• Materials with enhanced heat-to-electricity conversion Energy Resources; Thermal property; Energy materials

SUBMITTER: Yusupov K

PROVIDER: S-EPMC8531848 | biostudies-literature |

REPOSITORIES: biostudies-literature

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