Thermoelectric properties of zinc based pnictide semiconductors

Sreeparvathy, P C and V, Kanchana and G, Vaitheeswaran (2016) Thermoelectric properties of zinc based pnictide semiconductors. Journal of Applied Physics, 119 (085701). pp. 1-8. ISSN 0021-8979

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We report a detailed first principles density functional calculations to understand the electronic structure and transport properties of Zn-based pnictides ZnXPn 2 (X: Si, Ge, and Sn; Pn: P and As) and ZnSiSb 2 . The electronic properties calculated using Tran-Blaha modified Becke-Johnson func- tional reveals the semi-conducting nature, and the resulting band gaps are in good agreement with experimental and other theoretical reports. We find a mixture of heavy and light bands in the band structure which is an advantage for good thermoelectric (TE) properties. The calculated transport properties unveils the favour p-type conduction in ZnXP 2 (X: Si, Ge, and Sn) and n-type conduc- tion in ZnGeP 2 and ZnSiAs 2 . Comparison of transport properties of Zn-based pnictides with the prototype chalcopyrite thermoelectric materials implies that the thermopower values of the investi- gated compounds to be higher when compared with the prototype chalcopyrite thermoelectric materials, together with the comparable values for electrical conductivity scaled by relaxation time. In addition to this, Zn-based pnictides are found to possess higher thermopower than well known traditional TE materials at room temperature and above which motivates further research in these compounds.

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Item Type: Article
Additional Information: The authors (S.P.C. and V.K.) would like to acknowledge IIT-Hyderabad for the computational facility. S.P.C. would like to thank MHRD for fellowship and Vijay Kumar Gudelli (senior research fellow at IIT-Hyderabad) for useful discussions and timely help. G.V. would like to acknowledge CMSD, University of Hyderabad, for the computational facilit
Subjects: Physics
Materials Engineering > Materials engineering
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 29 Feb 2016 05:01
Last Modified: 16 Aug 2017 10:47
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