Thermoelectric performance in Ag2Se nanocomposites: The role of interstitial Ag and Pb orbital hybridization
Article
Lim, Khak Ho, Xia, Yuxuan, Xu, Lixiang, Zhao, Mingjun, Li, Mingquan, Cheng, Ye, Mao, Jiale, Wang, Shuang, Chen, Lei, Tsang, Sai Wing, Liu, Pingwei, Wang, Qingyue, Yang, Xuan, Wang, Wen-Jun, Cabot, Andreu, Hong, Min, Zhang, Yu and Liu, Yu. 2025. "Thermoelectric performance in Ag2Se nanocomposites: The role of interstitial Ag and Pb orbital hybridization." Chemical Engineering Journal. 511. https://doi.org/10.1016/j.cej.2025.162265
| Article Title | Thermoelectric performance in Ag2Se nanocomposites: The role of interstitial Ag and Pb orbital hybridization |
|---|---|
| ERA Journal ID | 3854 |
| Article Category | Article |
| Authors | Lim, Khak Ho, Xia, Yuxuan, Xu, Lixiang, Zhao, Mingjun, Li, Mingquan, Cheng, Ye, Mao, Jiale, Wang, Shuang, Chen, Lei, Tsang, Sai Wing, Liu, Pingwei, Wang, Qingyue, Yang, Xuan, Wang, Wen-Jun, Cabot, Andreu, Hong, Min, Zhang, Yu and Liu, Yu |
| Journal Title | Chemical Engineering Journal |
| Journal Citation | 511 |
| Article Number | 162265 |
| Number of Pages | 10 |
| Year | 2025 |
| Publisher | Elsevier |
| Place of Publication | Netherlands |
| ISSN | 1385-8947 |
| 1873-3212 | |
| Digital Object Identifier (DOI) | https://doi.org/10.1016/j.cej.2025.162265 |
| Web Address (URL) | https://www.sciencedirect.com/science/article/pii/S1385894725030918 |
| Abstract | Ag2Se has emerged as a promising thermoelectric (TE) material for room-temperature applications. However, its TE performance is limited by the low carrier effective mass (m*) of only 0.1 m0, where m0 represents the free electron mass. In this study, we employ a microwave-assisted method to synthesize nanostructured Ag2-xSe with Pb doping that is found to increase m* to 0.4 m0. Accordingly, the Seebeck coefficient is significantly enhanced, which together with the high electrical conductivity, leads to enhanced electronic transport. The increase in m* is systematically investigated by density functional theory calculations and linked to the enhanced electronic by modeling simulations. The calculated band structures reveal that the hybridization of heavy Pb-6p orbitals flattens the conduction band edges, and thereby enhances m*. Furthermore, Pb doping significantly reduces the lattice thermal conductivity due to the high-density point defects, dislocations, and grain boundaries, as revealed by detailed electron microscopy characterizations. The synergy from both enhanced electronic transport and reduced phonon propagation yielded a maximum figure of merit of 1.04 at 376 K, and an average figure of merit of 1.0 for Pb-doped Ag1.9Se. The optimized TE performance is further validated in a flexible TE generator, which produced a maximum output power of 0.6 μW at a temperature difference of 45 K. These findings demonstrate that enhancing m* and increasing phonon-scattering using vacancy tuning and aliovalent doping effectively boosts the TE performance of Ag2Se, a strategy that can be extended to other TE materials to maximize their potentials for power generation and thermoelectric cooling applications. |
| Keywords | Ag2-xSe; Carrier effective mass; Microwave-assisted synthesis; Flexible thermoelectrics; Aliovalent doping |
| Contains Sensitive Content | Does not contain sensitive content |
| ANZSRC Field of Research 2020 | 401605. Functional materials |
| Public Notes | Files associated with this item cannot be displayed due to copyright restrictions. |
| Byline Affiliations | Zhejiang University, Hangzhou, China |
| Hefei University of Technology, China | |
| Xi’an Jiaotong-Liverpool University, China | |
| Centre for Future Materials | |
| School of Engineering | |
| City University of Hong Kong, China | |
| Catalonia Institute for Energy Research (IREC), Spain | |
| Catalan Institution for Research and Advanced Studies (ICREA), Spain |
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