Инд. авторы:	Yusupov K., Inerbaev T.M., Rasander M., Pankratova D., Concina I., Larsson A.J., Vomiero A.
Заглавие:	Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P
Библ. ссылка:	Yusupov K., Inerbaev T.M., Rasander M., Pankratova D., Concina I., Larsson A.J., Vomiero A. Improved thermoelectric performance of Bi-deficient BiCuSeO material doped with Nb, Y, and P // ISCIENCE. - 2021. - Vol.24. - Iss. 10. - Art.103145.
Внешние системы:	DOI: 10.1016/j.isci.2021.103145; PubMed: 34723162; WoS: 000713819300009;
Реферат:	eng: Thermoelectric materials convert waste heat into electric energy. Oxyselenide-based material, specially, 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.
Ключевые слова:	TRANSPORT-PROPERTIES;
Издано:	2021
Физ. характеристика:	103145