First principle study of electronic, mechanical, optical and thermoelectric properties of CsMO 3 (M = Ta, Nb) compounds for optoelectronic devices.

Autor: Sabir B; Centre for Advanced Studies in Physics, GC University, Lahore, 54000, Pakistan., Murtaza G; Centre for Advanced Studies in Physics, GC University, Lahore, 54000, Pakistan. Electronic address: gmrai@gcu.edu.pk., Arif Khalil RM; Materials Research Simulation Laboratory (MRSL), Department of Physics, Bahauddin Zakariya University, Multan, 60800, Pakistan., Mahmood Q; Centre for Advanced Studies in Physics, GC University, Lahore, 54000, Pakistan.
Jazyk: angličtina
Zdroj: Journal of molecular graphics & modelling [J Mol Graph Model] 2019 Jan; Vol. 86, pp. 19-26. Date of Electronic Publication: 2018 Sep 27.
DOI: 10.1016/j.jmgm.2018.09.011
Abstrakt: The electronic, mechanical, optical and thermoelectric properties of Cesium based perovskites CsMO 3 (M = Nb, Ta) in the cubic phase has been performed through PBEsol-mBJ scheme in the framework of DFT. The electronic band structures and density of states show the studied materials having a direct band gap in the visible range. The mechanical stability and ductile behavior have been analyzed from elastic constants. Moreover, the optical behavior of the studied materials has been analyzed in terms of dielectric functions, refractive index, extinction coefficient, absorption coefficient, optical conductivity, reflectivity and energy loss factor. Finally, the material response with temperature has been elaborated by electrical conductivity, thermal conductivity, Seebeck coefficient, power factor, heat capacity, Hall coefficient, susceptibility and electron density by using BoltzTraP code. This first principle calculation of optical and thermoelectric properties of the novel compounds provides a new route to the experimentalist for the potential application in energy renewable devices.
(Copyright © 2018 Elsevier Inc. All rights reserved.)
Databáze: MEDLINE
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