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The rare‐earth chalcogenide Er2Te3, characterized by its low lattice thermal conductivity, represents a highly promising and innovative thermoelectric material. However, there have been limited studies exploring its thermoelectric properties in depth. Additionally, it has been discovered that strain engineering is an effective method for enhancing thermoelectric properties, a technique successfully applied to relevant materials. In this study, we employed a first‐principles approach in conjunction with the semi‐classical Boltzmann transport theory to investigate the thermoelectric properties of Er2Te3 materials under −4% to 4% strain. The results indicate that applying compressive strain modulates thermoelectric properties more effectively than tensile strain for Er2Te3. Under strain modulation, the maximum power factor for both p‐type and n‐type Er2Te3 increases significantly, from 0.9 to 2.5 mW m−1 K−2 and from 14 to 18 mW m−1 K−2 at 300 K, respectively. Moreover, the figure of merit (ZT) for p‐type and n‐type Er2Te3 improves notably, from 0.15 to 0.25 and from 1.15 to 1.35, respectively, under −4% strain. Consequently, the thermoelectric properties of Er2Te3 materials can be significantly enhanced through strain application, with n‐type Er2Te3 demonstrating substantial potential as a thermoelectric material. [ABSTRACT FROM AUTHOR]

The rare-earth chalcogenides Y2Te3 with low lattice thermal conductivity is a very promising novel thermoelectric material. Applying strain is an effective way to modulate the thermoelectric properties of thermoelectric materials. In this paper, first-principles approach combined with the semiclassical Boltzmann transport theory were used to study the strain modulation of the thermoelectric properties of Y2 Te3 materials, for which -4% to 4% strain was applied to the Y2 Te3 materials. The results show that applying compressive strain may modulate thermoelectric properties more effectively than tensile strain. The maximum power factor of p-type Y2Te3 increases from 0. 4 mW⋅m-1 ⋅K-2 to 1. 6 mW ⋅m-1 ⋅ K-2 at 300 K, and the maximum power factor of n-type Y2Te3 increases from 8 mW ⋅ m-1 ⋅ K-2 to 11 mW ⋅ m-1 ⋅ K-2 under compressive strain. The maximum thermoelectric figure of merit (ZT) of p-type Y2Te3 increases from 0. 07 to 0. 15 under strain modulation at 300 K, and the maximum ZT of n-type Y2Te3 increases from 0. 7 to 0. 9 under compressive strain. Therefore, n-type Y2Te3 has very excellent thermoelectric properties, and the thermoelectric properties of Y2Te3 materials can be effectively regulated by applying strain. n-type Y2Te3 has great potential as a thermoelectric material. [ABSTRACT FROM AUTHOR]

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]