☆ 4.5 Article

Electronic structure and optical response of double perovskite Rb2NaCoF6 for optoelectronic devices

PHYSICA B-CONDENSED MATTER (2022)

Journal

PHYSICA B-CONDENSED MATTER

Volume 627, Issue -, Pages -

Publisher

ELSEVIER

DOI: 10.1016/j.physb.2021.413533

Keywords

Double perovskite; Density functional theory; Generalized gradient approximations; Trans-Blaha modified Becke-Johnson; Electronic properties; Optoelectronic devices

Ask authors/readers for more resources

Protocol

Community support

Reagent

Community support

Automated Summary New
Abstract

In this study, the bonding nature, structural, electrical, and optical properties of Rb2NaCoF6 were investigated using density functional theory (DFT) calculations. The results showed that the compound exhibited substantial absorption and reflection in the ultraviolet region, as indicated by the band structure and band gap calculations. The study of quantum mechanical phenomena in Rb2NaCoF6 is expected to contribute to the design of practical devices.

The bonding nature, structural, electrical, and optical properties of Rb2NaCoF6 has been investigated using density functional theory (DFT) calculations in this communication. The results are based on the total energy calculations using density functional theory by employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) approach. A direct band gap of 1.5eV is observed along (X - X) points with generalized gradient approximation (GGA). The improvement in the band gap i.e. 2.2eV is achieved with modified Becke-Johnson potential. The total and partial density of states shows a good agreement with the band structure. The bonding nature of the compound is studied with a contour plot of electron density. Further emphasis has been given to Rb2NaCoF6 hexafloumperovskite absorption and reflection spectra, which reveal substantial absorption and reflection in the ultraviolet region. From the current work in Rb2NaCoF6, it is expected that the numerous quantum mechanical phenomena would be able to provide a better understanding in designing the practical devices.

Authors

I am an author on this paper

Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.5

Not enough ratings

Secondary Ratings

Novelty

Significance

Scientific rigor

Rate this paper

First principle investigation of electronic and optical properties of graphene/h-BN bilayers using Tran-Blaha-modified Becke-Johnson potential

D. C. Ngoufack Guimapi, A. E. Merad, A. J. Fotue, C. Kenfack-Sadem

Summary: We conducted ab initio DFT calculations to investigate the impact of BN layer on the electronic and optical properties of graphene. The electronic properties were calculated for graphene/h-BN bilayers using the GGA and mBJ exchange potential. We evaluated the dielectric function, absorption spectrum, and EELS of the bilayers in both parallel and perpendicular directions. Our results revealed a slight gap opening at the K-point near the Dirac cone in the band structure of graphene/h-BN bilayers. Additionally, the inclusion of a boron nitride layer had different effects on EELS depending on the polarization type. Our findings demonstrated that BN-doped graphene exhibited a superior gap value compared to graphene/h-BN bilayers. However, adding a BN layer also enhanced the electronic and optical properties of graphene, making it promising for nanotechnology applications.

OPTICAL AND QUANTUM ELECTRONICS (2023)