Optical properties of charged FA1+: Zn2+, Cd2+, Hg2+ centers in the bulk and at the surface of MgO: Theoretical study

The optical properties of FA1+: Zn2+, Cd2+, Hg2+ centers in the bulk and at the surface of the alkaline earth monooxide (MgO) are investigated by using the configuration interaction singles (CIS), and the density functional theory (DFT) methods of molecular electronic structure calculations. Quantum clusters were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host crystal, and ions that were the nearest neighbors to the defect site were allowed to relax to equilibrium. The sensitivity of the examined optical properties, namely, transition energies (Stokes shifts), optical–optical conversion efficiency, relaxed excited states of the defect-containing surface, orientational destruction of the color center, recording sensitivity, exciton (energy) transfer, and the Glasner–Tompkins empirical rule to each of the bulk and surface ion coordination number are demonstrated.