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

Abstract

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 hexaflouroperovskite 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.