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Nano Letters

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Thermoelectric power factor -- testing


We propose an effective strategy to significantly enhance the thermoelectric power factor (PF) of a series of 2D semimetals and semiconductors by driving them toward a topological phase transition (TPT). Employing first-principles calculations with an explicit consideration of electron-phonon interactions, we analyze the electronic transport properties of germanene across the TPT by applying hydrogenation and biaxial strain. We reveal that the nontrivial semimetal phase, hydrogenated germanene with 8% biaxial strain, achieves a considerable 4-fold PF enhancement, attributed to the highly asymmetric electronic structure and semimetallic nature of the nontrivial phase. We extend the strategy to another two representative 2D materials (stanene and HgSe) and observe a similar trend, with a marked 7-fold and 5-fold increase in PF, respectively. The wide selection of functional groups, universal applicability of biaxial strain, and broad spectrum of 2D semimetals and semiconductors render our approach highly promising for designing novel 2D materials with superior thermoelectric performance.


Copyright © 2024 the Author



This is the author’s version of a work that was accepted for publication. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published as Li, Z., Pal, K., Lee, H., Wolverton, C., & Xia, Y. (2024). Electron–Phonon Interaction Mediated Gigantic Enhancement of Thermoelectric Power Factor Induced by Topological Phase Transition. Nano Letters.



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