First-principles calculations of iodine-related point defects in CsPbI3. Issue 15 (1st April 2019)

• Record Type: Journal Article
• Authors: Evarestov, Robert A.; Senocrate, Alessandro; Kotomin, Eugene A.; Maier, Joachim
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 15(2019)
• Page Start: 7841
• Page End: 7846
• Publication Date: 2019-04-01
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c9cp00414a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : 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. Abstract : 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.