Abstract
The high thermoelectric performance is expected to develop practical thermoelectric materials. The relationship between the dimensionless figure of merit (ZT) and the carrier concentration and the temperature is constructed to identify the best thermoelectric performance of XBiNa (X = Ba and Sr). The electronic structure and transport properties of the two semiconductors are calculated by combining the first-principle DFT with the semi-classical Boltzmann transport theory to obtain the Seebeck coefficient, electronic thermal conductivity, and electrical conductivity. The relaxation time is determined by the deformation potential theory, and the lattice thermal conductivity is calculated by the Slack model. The maximum ZTs of 1.14 and 1.16 can be achieved for the n-type BaBiNa and SrBiNa at a carrier concentration of 5.62 × 1018/3.60 × 1018 cm−3 at 800 K, respectively. The maximum thermoelectric conversion efficiency of 21.25 % is attributed to the n-type SrBiNa, implying that the compound is potential thermoelectric material. The different thermoelectric mechanisms for the n- and p-type XBiNa are elucidated through evaluating the tendency of the transport coefficients and ZT.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
