Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory

Azam, Sikander and Kamran, Muhammad Arshad and Iqbal, Muhammad Waqas and Irfan, Muhammad and Abdullah, Saman and Mahmood, Amjid and Khan, Muhammad Salman and Alharbi, Thamer and Majid, Abdul and Goumri-Said, Souraya and Khenata, R. and Wang, Xiaotian (2020) Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory. Journal of Molecular Modeling, 26 (6). ISSN 1610-2940

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Official URL: https://doi.org/10.1007/s00894-020-04421-5

Abstract

Density functional theoretical (DFT) calculations were carried out to explore the electronic and optical properties of double
ordered Ba2NaReO6, Ba2LiReO6, and Sr2LiReO6 perovskites by employing the state-of-the-art exchange-correlation potential,
i.e., Tran-Blaha modified Becke-Johnson for the electronic system. The calculated electronic band structures show an indirect
band gap along with a semiconductor nature. Total and partial densities of state peaks were analyzed in light of effective
contributions of various electronic states. The significant optical parameters, including the components of dielectric constant,
the energy loss function, the absorption coefficient, the reflectivity spectra, the refractive index, and the extinction coefficient,
were computed and discussed in details for radiation up to 14 eV. Finally, we studied the inter-band contributions from the optical
characteristics. Our present study might be considered as first theoretical quantitative calculations of the optical and electronic
behavior in the cubic phase of double perovskite materials based on rhenium.

Item Type:	Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Engineering and Applied Sciences (FEAS) > Department of Basic Sciences Lahore
Depositing User:	Dr. Waqas Iqbal
Date Deposited:	26 Dec 2020 09:35
Last Modified:	26 Dec 2020 09:35
URI:	http://research.riphah.edu.pk/id/eprint/1172

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