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Point Defects in Optical Solids

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Point defects and impurities may create or enhance great optical phenomena in semiconductor or insulator solids, via creating localized states inside the bandgap. Photo-luminescence, thermo-luminescence, and optically stimulated luminescence are beneficial examples of such optical phenomena.
We perform first-principles computations to provide some insights into the mechanism of optically stimulated luminescence in SrS. The effects of certain heavy elements on the electronic structure of the system will be investigated in the framework of density functional theory and by using the full-potential augmented plane wave method, modern exchange-correlation functionals, and the many body-based G0W0 approaches.