Deciphering Pauling's Third Rule: Uncovering Strong Anharmonicity and Exceptionally Low Thermal Conductivity in TlAgSe for Thermoelectrics

The elucidation of chemical bonding, coupled with an exploration of the correlated dynamics of constituent atoms, is essential for unravelling the underlying mechanism responsible for low lattice thermal conductivity (κL) exhibited by a crystalline solid, which is essential for thermoelectrics and t...

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Veröffentlicht in:	Angewandte Chemie 2024-10, Vol.136 (43), p.n/a
Hauptverfasser:	Pathak, Riddhimoy, Paul, Sayan, Das, Subarna, Das, Anustoop, Pati, Swapan K., Biswas, Kanishka
Format:	Artikel
Sprache:	eng
Schlagworte:	Acoustic velocity Anharmonicity Bonding strength Chemical bonds Correlation Crystal lattices Crystal structure Density functional theory Distribution functions Electrons First principles Heat conductivity Heat transfer Instability Lattice instability Pauling's third rule Polyhedra rattling Selenide Selenium Structural stability Structure-function relationships Tetrahedra Thermal barrier coatings Thermal conductivity Thermoelectricity thermoelectrics Valence band
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