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Transport Properties in Thiospinel ZnX2S4 (X = Al, Ga, In) as Promising Thermoelectric Materials

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The electronic and transport properties of wide bandgap semiconductors such as thiospinels ZnX2S4 have been calculated in the frame work of density functional theory by FP-LAPW method. The electronic band structure calculations show that the thiospinels have a fundamental direct energy band gap. To explicate the contribution of anion and cation states to the electronic band structure, the electronic density of states for these compounds has been analyzed. Optical properties are reported for a wide range of photon energy and are discussed on the basis of corresponding electronic band structure. Further, the calculated transport properties reveal that ZnAl2S4 and ZnIn2S4 exhibit ZT ~ 0.8, which implies that these materials could be good candidates for thermoelectric applications. The figure of merit for ZnGa2S4 shows anomalous behavior. The Hall coefficient indicates that the spinel materials are p-type semiconductors with carrier concentration n ~ 1020 cm−3.
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Keywords: DFT; Electronic Structure; Optical Properties; Transport Properties

Document Type: Research Article

Affiliations: 1: Department of Physics, Mewar University, Chittorgarh, Rajasthan, India 2: Department of Physics, Feroze Gandhi College, Raebareli 229001, UP, India

Publication date: November 1, 2016

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