Tyagi, Kriti and Gahtori, Bhasker and Bathula, Sivaiah and Singh, Niraj Kumar and Bishnoi, Swati and Auluck, S. and Srivastava, A. K. and Dhar, Ajay (2016) Electrical transport and mechanical properties of thermoelectric tin selenide. RSC Advances, 6 (14). pp. 11562-11569. ISSN 2046-2069

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Motivated by the unprecedented thermoelectric performance of SnSe, we report its band structure calculations, based on density functional theory using the full potential linearized augmented plane wave. These calculations were further extended to evaluate the electrical transport properties using Boltzmann transport theory and the results were compared with the as-synthesized polycrystalline counterpart, which was synthesized employing conventional vacuum melting technique followed by consolidation employing spark plasma sintering. The as-synthesized SnSe was thoroughly characterized employing XRD, FESEM and TEM for phase purity, morphology and structure. The theoretically predicted band gap values and the temperature dependence of the electrical transport properties of SnSe were in reasonable agreement with the experimental results, within the approximations employed in our theoretical calculations. These theoretical calculations suggested that the optimum thermoelectric performance in SnSe is expected to occur at a hole doping concentration of similar to 3 to 5 x 10(21) cm(-3). The measured fracture toughness and hardness of SnSe were found to be similar to 0.76 +/- 0.05 MPa root m and 0.27 +/- 0.05 GPa, respectively, which are comparable with other state-of-the-art thermoelectric materials. The high value of thermal shock resistance similar to 252 +/- 9 W m(-1), coupled with its good mechanical properties suggests SnSe to be a potential material for thermoelectric device applications.

Item Type: Article
Additional Information: Copyright for this article belongs to M/s Royal Society of Chemistry.
Subjects: Chemistry
Depositing User: Dr. Rajpal Walke
Date Deposited: 17 Nov 2017 11:20
Last Modified: 17 Nov 2017 11:20
URI: http://npl.csircentral.net/id/eprint/2199

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