Synergistic regulation of sulfur-group elements doping and strain on the thermoelectric performance of innovative material Er2Te3.

The rare-earth chalcogenide Er 2 Te 3 exhibits substantial promise as an innovative thermoelectric material. However, there have been limited studies exploring its thermoelectric properties in depth. Our study employed a first-principles approach in conjunction with the semi-classical Boltzmann transport theory to investigate the collaborative modulation of the thermoelectric transport properties of Er 2 Te 3 through the concurrent application of sulfur-group elements doping and strain engineering. The findings demonstrate that, in the presence of the synergistic interplay of doping and strain, the maximum power factor (PF) of p-type Er 2 Te 3 at 300 K increases to approximately 1.8 mW·m−1·K−2, while n-type Er 2 Te 3 is elevated to approximately 18 mW·m−1·K−2. Furthermore, the cooperative effects of doping and strain augmentation raise the optimal thermoelectric figure of merit (ZT) of p-type Er 2 Te 3 material to 0.3 at 300 K and n-type Er 2 Te 3 material to 1.35 when subjecting the n-type Er 2 Te 2.82 Po 0.18 system to a −2% strain. These results suggest that even minor doping can yield similar enhancements in the thermoelectric performance of Er 2 Te 3 , particularly under conditions of smaller strain. Consequently, our work underscores the significance of synergistic interactions between doping and strain engineering as potent means to augment the thermoelectric performance of Er 2 Te 3 materials. In light of the practical feasibility of the fabrication techniques employed, this novel rare-earth chalcogenide material warrants further scrutiny and subsequent exploration within experimental domains. [Display omitted] • The effectiveness of combining doping and strain to improve the thermoelectric performance of Er 2 Te 3. • This innovative rare-earth chalcogenide material Er 2 Te 3 is a promising thermoelectric material. • It as a promising contender for room-temperature thermoelectric applications. [ABSTRACT FROM AUTHOR]