2022
DOI: 10.1016/j.ssc.2022.114973
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First-principles prediction of asymmetric electronic structures, optoelectronic features, and efficiency for Sb2S3, Tl2S, TlSbS2, and TlSb3S5 compounds

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Cited by 15 publications
(8 citation statements)
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“…As expected, k l of FeRuTiSn is notably W-L-Γ-X-W (d). [92,93] smaller than that of the two other congeners all over the temperature range. Nevertheless, a rather high k l is observed, especially at low temperature for all compounds, which is detrimental for a high ZT.…”
Section: Thermal Properties and Lattice Thermal Conductivitymentioning
confidence: 75%
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“…As expected, k l of FeRuTiSn is notably W-L-Γ-X-W (d). [92,93] smaller than that of the two other congeners all over the temperature range. Nevertheless, a rather high k l is observed, especially at low temperature for all compounds, which is detrimental for a high ZT.…”
Section: Thermal Properties and Lattice Thermal Conductivitymentioning
confidence: 75%
“… Electronic band dispersion plots for FeRuTiSi (a), FeRuTiGe (b), and FeRuTiSn (c) computed with the TB‐mBJ functional. See the Brillouin zone (d) for the corresponding symmetry lines W – L – Γ – X – W (d) [92,93] …”
Section: Resultsmentioning
confidence: 99%
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“…We adopted the full-potential linearized-augmented plane wave (FP-LAPW) method [21][22][23][24][25][26][27] to do our calculations. The exchangecorrelation potential is calculated with the parameterization of the generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE).…”
Section: Computationnal Methodsmentioning
confidence: 99%