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MM: Fachverband Metall- und Materialphysik
MM 21: Transport in Materials: Diffusion, Conduction of Charge or Heat I
MM 21.4: Talk
Tuesday, March 19, 2024, 11:00–11:15, C 264
Strong Quartic Anharmonicity and Thermoelectric Performance in Antiperovskite — •Wenling Ren1, Jincheng Yue2, Shuyao Lin1,3,4, Chen Shen1, Yanhui Liu2, Tian Cui2, Harish Kumar Singh1, Terumasa Tadano5, and Hongbin Zhang1 — 1TU Darmstadt, Darmstadt, Germany — 2Ningbo University, Ningbo, China — 3TU Wien, Vienna, Austria — 4Linkoping University, Linkoping, Sweden — 5National Institute for Materials and Science, Tsukuba, Japan
Antiperovskite(APV) materials have garnered significant attention due to their rich physical properties. We employed a combination of SCP theory and the BTE, ultimately evaluating the thermal and electronic transport properties of APV (A3XN,A=Mg,Ca,Sr;X=P,As,Sb,Bi). It is observed that such materials stand out for their strong quartic anharmonicity, stemming from the underlying exceptional lattice distortion. This leads to a relatively subdued temperature response concerning the lattice thermal conductivity, especially at elevated temperatures. Detailed analysis is done by investigating the dynamical stability and phonon scattering properties to elucidate the origin of reduced thermal conductivities. Further calculations on the electronic transport properties reveal that such materials exhibit promising thermoelectric figure of merit, i.e., up to 1.25, 1.03 and 1.03 for Ca3BiN, Mg3BiN and Sr3BiN, respectively. Our work serves as a proof-of-concept example of a comprehensive exploration of APV materials, suggesting their significant potential for future medium/high-temperature thermoelectric applications.
Keywords: Antiperovskite; Thermoelectric; Self-consistent phonon; Four-phonon scattering