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We computed the optical properties and the folded and unfolded band structureof Cu-doped KCl crystals. The calculations use the plane-wave pseudo-potentialapproach implemented in the ABINIT electronic structure package within thefirst-principles density-functional theory framework. Cu substitution intopristine KCl crystals requires calculation by the supercell (SC) method from atheoretical perspective. This procedure shrinks the Brillouin zone, resultingin a folded band structure that is difficult to interpret. To solve thisproblem and gain insight into the effect of cuprous ion (Cu+) on electronicproperties; We unfolded the band structure of SC KCl:Cu to directly comparewith the band structure of the primitive cell (PC) of pristine KCl. Tounderstand the effect of Cu substitution on optical absorption, we calculatedthe imaginary part of the dielectric function of KCl:Cu through asum-over-states formalism and broke it down into different band contributionsby partially making an iterated cumulative sum (ICS) of selected valence andconduction bands. As a result, we identified those interband transitions thatgive rise to the absorption peaks due to the Cu ion. These transitions includevalence and conduction bands formed by the Cu-3d and Cu-4s electronic states.To investigate the effects of doping position, we consider different dopingpositions, where the Cu dopant occupies all the substitutional sites replacinghost K cations. Our results indicate that the doping position's effects giverise to two octahedral shapes in the geometric structure. The distorted-twistedoctahedral square bipyramidal geometric-shape induces a difference in thecrystal field splitting energy compared to that of the perfect octahedralsquare bipyramidal geometric-shape.

Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations