Predicted thermoelectric properties of olivine-type Fe(2)GeCh(4) (Ch = S, Se and Te)

Gudelli, V K and V, Kanchana and G, Vaitheeswaran (2016) Predicted thermoelectric properties of olivine-type Fe(2)GeCh(4) (Ch = S, Se and Te). Journal of Physics Condensed Matter, 28 (2). 025502-1-025502-12. ISSN 0953-8984

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We present here the thermoelectric properties of olivine-type Fe(2)GeCh(4) (Ch = S, Se and Te) using the linear augmented plane wave method based on first principles density functional calculations. The calculated transport properties using the semi-local Boltzmann transport equation reveal very high thermopower for both S and Se-based compounds compared to their Te counterparts. The main reason for this high thermopower is the quasi-flat nature of the bands at the valence and conduction band edges. The calculated thermopower of Fe2GeS4 is in good agreement with the experimental reports at room temperature, with the carrier concentration around 10(18)-10(19)cm(-3). All the investigated systems show an anisotropic nature in their electrical conductivity, resulting in a value less than the order of 10(2) along the a-axis compared to the b- and c-axes. Among the studied compounds, Fe2GeS4 and Fe2GeSe4 emerge as promising candidates with good thermoelectric performance.

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Item Type: Article
Additional Information: VK and VKG would like to acknowledge IIT-Hyderabad for providing computational facilities. GV thanks the Center for Modelling Simulation and Design-University of Hyderabad (CMSD-UoH) for providing computational facilities. VKG would like to thank MHRD for a fellowship.
Uncontrolled Keywords: density functional theory; electronic structure; thermoelectric properties
Subjects: Physics > Astronomy Astrophysics
Depositing User: Team Library
Date Deposited: 01 Mar 2016 06:35
Last Modified: 01 Mar 2016 06:35
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