Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): A first principle study

Gudelli, V K and V, Kanchana and G, Vaitheeswaran and M C, Valsakumar and Mahanti, S D (2014) Thermoelectric properties of marcasite and pyrite FeX2 (X = Se, Te): A first principle study. RSC Advances, 4. pp. 9424-9431. ISSN 2046-2069

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Electronic structure and thermoelectric properties of marcasite (m) and synthetic pyrite (p) phases of FeX2 (X = Se, Te) have been investigated using first principles density functional theory and Boltzmann transport equation. The plane wave pseudopotential approximation was used to study the structural properties and full-potential linear augmented plane wave method was used to obtain the electronic structure and thermoelectric properties (thermopower and power factor scaled by relaxation time). From total energy calculations we find that m-FeSe2 and m-FeTe2 are stable at ambient conditions and no structural transition from marcasite to pyrite is seen under the application of hydrostatic pressure. The calculated ground state structural properties agree quite well with available experiments. From the calculated thermoelectric properties, we find that both m and p forms are good candidates for thermoelectric applications. However, hole doped m-FeSe 2 appears to be the best among all the four systems.

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IITH Creators:
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Item Type: Article
Additional Information: (S. D. M.) would like to acknowledge support by the Department of Energy (DOE)-Energy Frontier Research Center (EFRC) at Michigan State University on Revolutionary Materials for Solid State Energy Conversion.
Subjects: Physics
Divisions: Department of Physics
Depositing User: Mr. Siva Shankar K
Date Deposited: 30 Sep 2014 06:19
Last Modified: 14 Aug 2017 09:54
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