Resonance levels in GeTe thermoelectrics: Zinc as a new multifaceted dopant
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Date
2020
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Publisher
Royal Society of Chemistry
Abstract
Recently doping has been widely used in enhancing the thermoelectric properties of lead-free GeTe. But much of the work has been concentrated on carrier concentration tuning or phonon scattering. Until now, only indium has been reported to be the best resonant dopant in cubic GeTe. Herein, for the first time we introduce zinc as a resonant dopant to the cubic GeTe family. We show that zinc in GeTe not only introduces resonance states but also increases the band gap and raises the heavy hole valence band above the light hole valence band leading to enhanced Seebeck values. This multifunctional dopant incorporation in GeTe leads to enhanced transport properties as predicted by Boltzmann transport properties calculations based on first principles density functional theory electronic structure calculations. This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.
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Keywords
Calculations, Carrier concentration, Density functional theory, Electronic structure, Energy gap, Tellurium compounds, Transport properties, Valence bands, Zinc, Dopant incorporation, Electronic structure calculations, First-principles density functional theory, Light holes, Resonance levels, Resonance state, Thermoelectric properties, Thermoelectrics, Germanium compounds, germanium, indium, tin, zinc, zinc ion, Article, crystal structure, density functional theory, electric conductivity, electron, high temperature, light, phonon, priority journal, room temperature, thermal conductivity
Citation
New Journal of Chemistry, 2020, 44, 41, pp. 17664-17670
