Enhancing Near‐Room‐Temperature Thermoelectric Performance of n‐Type Mg3(Sb, Bi)2‐Based Materials via ZrB2 Heterointerface Engineering
- 1School of Materials Science and Engineering Shaanxi University of Science & Technology Xi'an People's Republic of China
- 2School of Chemistry and Physics, ARC Research Hub in Zero‐emission Power Generation for Carbon Neutrality, and Centre for Materials Science Queensland University of Technology Brisbane Queensland Australia
Abstract
Mg3(Sb, Bi)2‐based thermoelectric materials have shown considerable potential for low‐grade waste‐heat recovery near room temperature. However, their thermoelectric performance remains limited by the strong coupling among electrical conductivity, Seebeck coefficient, and thermal conductivity. Here, a conductive ceramic composite strategy based on ZrB2 is proposed to construct stable heterointerfaces within an Mg3.4Bi1.29Sb0.7Te0.01 matrix, thereby enabling the synergistic regulation of interfacial charge distribution, carrier transport, and phonon scattering. First‐principles calculations reveal that the work‐function difference between Mg3(Sb, Bi)2 and ZrB2 drive interfacial charge redistribution and generate a localized built‐in electric field at the contact region. Experimental results demonstrate that appropriate incorporation of ZrB2 significantly increases carrier concentration and electrical conductivity while maintaining relatively high carrier mobility. Compared with the pristine matrix, the 1.0 wt.% ZrB2 composite sample exhibits substantially enhanced room‐temperature thermoelectric performance. Specifically, the room‐temperature power factor increases from 19.11 to 28.51 µW cm−1 K−2 and reaches 30.82 µW cm−1 K−2 at 373 K. Meanwhile, a maximum ZT value of 1.22 is achieved at 573 K, and the corresponding single‐leg theoretical maximum conversion efficiency reaches 12.92% under a temperature difference of 470 K, demonstrating conductive ceramic heterointerface engineering as an effective strategy for enhancing the thermoelectric performance of Mg3(Sb, Bi)2‐based materials.
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BibTeX
@article{xu2026enhancing,
title = {{Enhancing Near‐Room‐Temperature Thermoelectric Performance of n‐Type Mg3(Sb, Bi)2‐Based Materials via ZrB2 Heterointerface Engineering}},
author = {Yangyang Xu and Li Zhang and Meng Li and Jie Zhang and Nan‐Hai Li and Yan‐Ling Yang and Xiao‐Lei Shi and Zhi‐Gang Chen},
journal = {Advanced Science},
year = {2026},
month = aug,
doi = {10.1002/advs.77148},
url = {https://doi.org/10.1002/advs.77148},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Enhancing Near‐Room‐Temperature Thermoelectric Performance of n‐Type Mg3(Sb, Bi)2‐Based Materials via ZrB2 Heterointerface Engineering
AU - Yangyang Xu
AU - Li Zhang
AU - Meng Li
AU - Jie Zhang
AU - Nan‐Hai Li
AU - Yan‐Ling Yang
AU - Xiao‐Lei Shi
AU - Zhi‐Gang Chen
PY - 2026
DA - 2026/08/13
JO - Advanced Science
DO - 10.1002/advs.77148
UR - https://doi.org/10.1002/advs.77148
AB - Mg3(Sb, Bi)2‐based thermoelectric materials have shown considerable potential for low‐grade waste‐heat recovery near room temperature. However, their thermoelectric performance remains limited by the strong coupling among electrical conductivity, Seebeck coefficient, and thermal conductivity. Here, a conductive ceramic composite strategy based on ZrB2 is proposed to construct stable heterointerfaces within an Mg3.4Bi1.29Sb0.7Te0.01 matrix, thereby enabling the synergistic regulation of interfacial charge distribution, carrier transport, and phonon scattering. First‐principles calculations reveal that the work‐function difference between Mg3(Sb, Bi)2 and ZrB2 drive interfacial charge redistribution and generate a localized built‐in electric field at the contact region. Experimental results demonstrate that appropriate incorporation of ZrB2 significantly increases carrier concentration and electrical conductivity while maintaining relatively high carrier mobility. Compared with the pristine matrix, the 1.0 wt.% ZrB2 composite sample exhibits substantially enhanced room‐temperature thermoelectric performance. Specifically, the room‐temperature power factor increases from 19.11 to 28.51 µW cm−1 K−2 and reaches 30.82 µW cm−1 K−2 at 373 K. Meanwhile, a maximum ZT value of 1.22 is achieved at 573 K, and the corresponding single‐leg theoretical maximum conversion efficiency reaches 12.92% under a temperature difference of 470 K, demonstrating conductive ceramic heterointerface engineering as an effective strategy for enhancing the thermoelectric performance of Mg3(Sb, Bi)2‐based materials.
SN - 2198-3844
ER -