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

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

“…The increase of lattice constants from K-based materials to Rb-based materials and from F-based materials to Cl-based materials is because of the radii increase of alkali elements and halogens. Comparing our optimized results with previously reported similar double perovskites, Rb 2 InCoF 6 with Rb 2 NaCoF 6 , , Rb 2 InCoCl 6 with Cs 2 InCoCl 6 , and K 2 InCoCl 6 with K 2 NaMoBr 6 , the lattice constants in this paper are reliable and effective.…”

“…Because only the behaviors of electrons near the Fermi level ( E = 0 eV) strongly influence electronic and optical properties; in this part, the electronic energy varies from −5 to 5 eV. The CBM is mostly contributed by the Co d orbital and partially by the X p orbital, while the VBM is attributed to the combination of In s, Co d, and X p. , The alkali elements have a rare effect on both CBM and VBM, which just work as the octahedral interstitial atoms and electron donor to keep the perovskite structures stable …”

“…The first-principles study was implemented using the CASTEP code in Materials Studio software . Similar to other relevant research studies, ,,, the general gradient approximation (GGA)-PBEsol functional revised from GGA-PBE, which was especially elaborated to improve the description of exchange–correlation potential in solids, was applied as the exchange–correlation function, while ultrasoft pseudopotential was used to describe the electron–ion interactions. − Geometry optimization was initiated using Broyden–Fletcher–Goldfarb–Shanno algorithm, which is an efficient quasi-Newton method to find the energy minimum. A plane wave energy cutoff of 600 eV and a Monkhorst–Pack k -point grid of 14 × 14 × 14 have been chosen, respectively .…”

“…However, few research results about co-containing double halide perovskites have been reported. Rb 2 NaCoF 6 has been reported as a potential candidate in superior ultraviolet thin-film materials . Particularly, in recent research, we have found that the absorption of direct-band material Cs 2 InCoCl 6 exhibits a good match with AM1.5 irradiance spectra .…”

Electronic Structure, Optical and Thermal Response of Lead-Free RbAuBr3 and RbAuBr4 Perovskites for Renewable Energy Applications

“…29,30 In addition, a large amount of experimental and theoretical work has been done widely in the recent past to explore perovskite properties. [31][32][33][34][35] Although there are many perovskites with diverse properties have been reported in the literature, a desire to discover more useful perovskite materials for thermoelectric devices is still growing in the research community. In the current report, a comprehensive investigation of the important properties of RbAuBr 3 and RbAuBr 4 is done.…”