Electronic band structure and optical characteristic of silver lanthanide XAgSe2 (X = Eu and Er) dichalcogenides: Insight from DFT computations

Abstract

Here in we have reported on band-structure calculations, within First principles density functional theory (DFT) based calculations are performed for the investigation of the electronic and optical properties of silver lanthnide dichalcogenides XAgSe2 ( X = Eu and Er). The current calculations (DFT) possess an admirable correspondence of the total density of states with the optical properties using the generalized gradient approximation. Additionally, the spin–orbit coupling (SOC) effect and Hubbard correction parameter U (GGA + SOC + U), (GGA + U) that is useful for the strongly correlated electron system The basic optical constants are calculated within the GGA + SOC + U technique and they expose a big viewpoint of using the XAgSe2 ( X = Eu and Er) compound in optoelectronic appliances.