Evarestov, Robert A.Senocrate, AlessandroKotomin, Eugene A.Maier, Joachim2019-06-182019-06-182019-06-182019-04-2110.1039/c9cp00414ahttps://infoscience.epfl.ch/handle/20.500.14299/157705WOS:000465260400011We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the presence of neutral interstitial I atoms or electron holes leads to the formation of di-halide dumbbells of I-2(-) (analogous to the well-known situation in alkali halides). Their formation and one-electron energies in the band gap are determined. The formation energy of the Frenkel defect pair (I vacancies and neutral interstitial I atoms) is found to be approximate to 1 eV, and as such is smaller than the band gap. We conclude that both iodine dumbbells and iodine vacancies could be, in principle, easily produced by interband optical excitation.Chemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsmethylammonium lead iodidehalide perovskitesinterstitial-oxygenion conductionmigrationcreationholesimulationsdiffusioncenterstext::journal::journal article::research article