Abstract:
Thermoelectric materials convert waste heat into electric energy. Oxyselenidebased material, specifically, p-type BiCuSeO, is one of the most promising materials for these applications. There are numerous approaches to improve the heatto-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.
