Dopant-induced localized light absorption in CsPbX3 (X = Cl, Br, I) perovskite quantum dots

Abstract

Doping is known to play an important role in the optoelectronic properties of semiconducting materials. In this context, doped fully inorganic perovskite quantum dots (QDs) emerge as an alternative and unique semiconductor material with size-tunable bandgap, solution processability and high monodispersity. Here, we computationally simulated the optical features of gold doped fully inorganic CsPbX₃ (X = Cl, Br, I) perovskite QDs to gain insight into the electric field modifications occurring upon doping. We base our calculation on state-of-the-art time dependent density functional theory. Our results confirm deep-level trap states induced by the gold dopant, significant absorption onset red-shift and the emergence of electric field hotspot regions. The impressive optical tunability of gold doped CsPbX₃ (X = Cl, Br, I) perovskite QDs makes them promising candidates for future optoelectronic applications.