2023
DOI: 10.1038/s41524-023-01097-2
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Local symmetry distortion induced anomalous thermal conduction in thermoelectric layered oxyselenides

Bin Wei,
Jiale Li,
Yueyang Yang
et al.

Abstract: Polyhedral distortion, associated closely with the atomic arrangement and interatomic interactions, drives many unique behaviors in solids, such as phase transition and negative thermal expansion. In thermoelectric heteroanionic oxides, the anionic polyhedra are widely present, but their effect on thermal transport is rarely investigated. Here, we report an anomalous thermal conduction induced by local symmetry distortion in layered oxyselenides via solving the Boltzmann transport equation based on first-princ… Show more

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Cited by 10 publications
(2 citation statements)
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“…The difference in the “rattling” effect between Sb 2 Si 2 Te 6 and Bi 2 Si 2 Te 6 is rooted in the different bonding characteristics. , Via the analysis of bonding and antibonding states based on the projected crystal orbital Hamilton population (pCOHP), Figure c shows obvious antibonding states of Sb–Te and Bi–Te bonds below Fermi level, partially causing an instability. In addition, there exists an additional bonding state (around −8.6 eV) of the Sb–Te bond in Sb 2 Si 2 Te 6 , which is absent in Bi–Te in Bi 2 Si 2 Te 6 , making the Sb–Te bond more stable than the Bi–Te bond.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…The difference in the “rattling” effect between Sb 2 Si 2 Te 6 and Bi 2 Si 2 Te 6 is rooted in the different bonding characteristics. , Via the analysis of bonding and antibonding states based on the projected crystal orbital Hamilton population (pCOHP), Figure c shows obvious antibonding states of Sb–Te and Bi–Te bonds below Fermi level, partially causing an instability. In addition, there exists an additional bonding state (around −8.6 eV) of the Sb–Te bond in Sb 2 Si 2 Te 6 , which is absent in Bi–Te in Bi 2 Si 2 Te 6 , making the Sb–Te bond more stable than the Bi–Te bond.…”
Section: Resultsmentioning
confidence: 99%
“…The difference in the "rattling" effect between Sb 2 Si 2 Te 6 and Bi 2 Si 2 Te 6 is rooted in the different bonding characteristics. 46,47 Via the analysis of bonding and antibonding states based on the projected crystal orbital Hamilton population (pCOHP), 46 Figure 5c in Bi 2 Si 2 Te 6 , making the Sb−Te bond more stable than the Bi−Te bond. This result explains the "rattling" effect existing in Bi 2 Si 2 Te 6 due to its loose bonding feature.…”
Section: Resultsmentioning
confidence: 99%