High thermopower and ultra low thermal conductivity in Cd-based Zintl phase compounds
文献信息
Tribhuwan Pandey, Abhishek K. Singh
By combining first principles density functional theory and electronic as well as lattice Boltzmann transport calculations, we unravel the excellent thermoelectric properties of Zintl phase compounds ACd2Sb2 (where, A = Ca, Ba, Sr). The calculated electronic structures of these compounds show charge carrier pockets and heavy light bands near the band edge, which lead to a large power factor. Furthermore, we report large Grüneisen parameters and low phonon group velocity indicating essential strong anharmonicity in these compounds, which resulted in low lattice thermal conductivity. The combination of low thermal conductivity and the excellent transport properties give a high ZT value of ∼1.4–1.9 in CaCd2Sb2 and BaCd2Sb2 at moderate p and n-type doping. Our results indicate that well optimized Cd-based Zintl phase compounds have the potential to match the performance of conventional thermoelectric materials.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.









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