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MM: Fachverband Metall- und Materialphysik

MM 21: Transport in Materials: Diffusion, Conduction of Charge or Heat I

MM 21.4: Vortrag

Dienstag, 19. März 2024, 11:00–11:15, C 264

Strong Quartic Anharmonicity and Thermoelectric Performance in Antiperovskite — •Wenling Ren¹, Jincheng Yue², Shuyao Lin^1,3,4, 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