First-principles calculations of iodine-related point defects in CsPbI3

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 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.


Published in:
Physical Chemistry Chemical Physics, 21, 15, 7841-7846
Year:
Apr 21 2019
ISSN:
1463-9076
1463-9084
Keywords:
Laboratories:




 Record created 2019-06-18, last modified 2019-06-27


Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)