High thermoelectric performance of Ag doped SnTe polycrystalline bulks via the synergistic manipulation of electrical and thermal transport

Literature Information

Publication Date 2019-08-01
DOI 10.1039/C9CP03534F
Impact Factor 3.676
Authors

Jun Wang, Jichao Li, Jian Liu, Chunlei Wang, Jiyang Wang, Xiaolin Wang


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Abstract

Ernzerhof (HSE) hybrid functional approximations based on the density functional theory (DFT) method were applied to investigate the electronic band structures of SnTe. First principles calculations indicate that Ag substitution in SnTe could effectively modify the valence band structures and decrease the energy separation between valence bands, ΔEVBL−Σ, which will enhance the Seebeck coefficient. All the fabricated Ag doped SnTe samples show the same crystal structure as cubic SnTe. Compared to the pure SnTe sample, the Ag doped ones exhibit greatly enhanced thermoelectric performance, especially at high temperatures, with the highest figure-of-merit of around 1.35 achieved at 900 K, by concurrent optimization of the electrical and thermal transport properties.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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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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