Doping strategy in metavalently bonded materials for advancing thermoelectric performance

Ming Liu, Muchun Guo, Haiyan Lyu, Yingda Lai, Yuke Zhu, Fengkai Guo (), Yueyang Yang, Kuai Yu, Xingyan Dong, Zihang Liu, Wei Cai, Matthias Wuttig (), Yuan Yu () and Jiehe Sui ()
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Ming Liu: Harbin Institute of Technology
Muchun Guo: Xihua University
Haiyan Lyu: RWTH Aachen University
Yingda Lai: Harbin Institute of Technology
Yuke Zhu: Harbin Institute of Technology
Fengkai Guo: Harbin Institute of Technology
Yueyang Yang: RWTH Aachen University
Kuai Yu: Harbin Institute of Technology
Xingyan Dong: Harbin Institute of Technology
Zihang Liu: Harbin Institute of Technology
Wei Cai: Harbin Institute of Technology
Matthias Wuttig: RWTH Aachen University
Yuan Yu: RWTH Aachen University
Jiehe Sui: Harbin Institute of Technology

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract Metavalent bonding is a unique bonding mechanism responsible for exceptional properties of materials used in thermoelectric, phase-change, and optoelectronic devices. For thermoelectrics, the desired performance of metavalently bonded materials can be tuned by doping foreign atoms. Incorporating dopants to form solid solutions or second phases is a crucial route to tailor the charge and phonon transport. Yet, it is difficult to predict if dopants will form a secondary phase or a solid solution, which hinders the tailoring of microstructures and material properties. Here, we propose that the solid solution is more easily formed between metavalently bonded solids, while precipitates prefer to exist in systems mixed by metavalently bonded and other bonding mechanisms. We demonstrate this in a metavalently bonded GeTe compound alloyed with different sulfides. We find that S can dissolve in the GeTe matrix when alloyed with metavalently bonded PbS. In contrast, S-rich second phases are omnipresent via alloying with covalently bonded GeS and SnS. Benefiting from the reduced phonon propagation and the optimized electrical transport properties upon doping PbS in GeTe, a high figure-of-merit ZT of 2.2 at 773 K in (Ge0.84Sb0.06Te0.9)(PbSe)0.05(PbS)0.05 is realized. This strategy can be applied to other metavalently bonded materials to design properties beyond thermoelectrics.

Date: 2024
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DOI: 10.1038/s41467-024-52645-3

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