First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds
Source abstract
Abstract
Zintl-phase semiconductor materials with low intrinsic lattice thermal conductivity have been the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi-type SrMgSi and CaMgGe with calculated low intrinsic lattice thermal conductivity (κ L ) values of 2.52 and 1.90 W/m·K at room temperature, respectively. The low κ L is mainly due to the strong lattice anharmonicity, which originates from the weak bonding of cations in the anionic network, and strong optical-acoustic phonon coupling. Additionally, the high band degeneracy results in good electrical properties, and excellent ZT values of ∼2.83 (n-type, 500 K) and 3.09 (n-type, 500 K) are predicted for SrMgSi and CaMgGe, respectively. The theoretical study provides a valuable direction for exploring Zintl-phase materials for efficient TE power conversion.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advanced Thermoelectric Materials and Devices · Thermal properties of materials · Thermal Expansion and Ionic Conductivity
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Science and Ministry of Industry and Information Technology Key Laboratory of Micro-Nano Optoelectronic Information System, Harbin Institute of Technology Shenzhen, Shenzhen 518055, P. R. China
Institute for Computational Materials Science, School of Physics and Electronics, International Joint Research Laboratory of New Energy Materials and Devices of Henan Province, Henan University, Kaifeng, Henan 475001, China
Funding
Guangdong Science and Technology Department · Science, Technology and Innovation Commission of Shenzhen Municipality
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