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Band convergence boosted high thermoelectric performance of Zintl compound Mg_(3)Sb_(2) achieved by biaxial strains

Journal of Materiomics 2022年第5期8卷 1086-1094页

作者： Suiting Ning Shan Huang Ziye Zhang Ning Qi Man Jiang Zhiquan Chen Xinfeng Tang Hubei Nuclear Solid Physics Key Laboratory Department of PhysicsWuhan UniversityWuhan430072China Department of Nuclear Engineering and Technology School of Energy and Power EngineeringHuazhong University of Science and TechnologyWuhan430073China State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of TechnologyWuhan430070China

Mg_(3)Sb_(2) as a Zintl compound is a promising thermoelectric material with the intrinsically low lattice thermal conductivity and excellent n-type electrical properties,but its p-type electrical transport properties are ***,the thermoelectric performance of Mg_(3)Sb_(2) under the effect of biaxial strain is investigated by using first-principles method and Boltzmann transport *** application of biaxial strain enables tuning the band structure of Mg_(3)Sb_(2) in such a way that the band degeneracy of both the conduction band and valence band *** the biaxial strain increases,the Seebeck coefficient of ptype Mg_(3)Sb_(2) has a remarkable increase,leading to a significant improvement in power *** is mainly ascribed to the achievement of valence band orbital ***,the lattice thermal conductivity exhibits very slight biaxial strain dependence within the strain range considered in this work,which increases from 1.28 to 1.62 W m^(-1) K^(-1) at 300 ***,the highest ZT of p-type Mg_(3)Sb_(2) at 700 K can be up to 2.6 along the in-plane direction under-2.5%biaxial strain,which is almost three times that of the unstrained *** realization of high thermoelectric performance of p-type Mg_(3)Sb_(2) will promote its practical applications as thermoelectric generators.

关键词： Thermoelectric First-principles crystal field splitting energy Band convergence

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