First-principles calculations of iodine-related point defects in CsPbI3
Autor
Evarestov, Robert A.
Senocrate, Alessandro
Kotomin, Eugene A.
Maier, Joachim
Datum
2019Metadata
Zur LanganzeigeZusammenfassung
We 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 I2− (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 ∼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.