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

Physical Chemistry Chemical Physics : PCCP
Lanling ZhaoXiaolin Wang

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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Citations

Dec 24, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Fred RobinsonGillian Reid
Jul 10, 2021·ACS Applied Materials & Interfaces·Wenjing XuLei Miao

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Methods Mentioned

BETA
X-ray

Software Mentioned

BoltzTraP
Vienna Ab initio Simulation Package ( VASP )

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