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Herrmann, Carmen (Ed.)We propose an effective strategy to significantly enhance the thermoelectric power factor (PF) of a series of 2D semimetals and semiconductors by driving them towards a topological phase transition (TPT). Employing first-principles calculations with 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% bi- axial strain, achieves a considerable fourfold 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 sixfold and fivefold 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.more » « less
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