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Issue 15, 2019
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First-principles calculations of iodine-related point defects in CsPbI3

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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.

Graphical abstract: First-principles calculations of iodine-related point defects in CsPbI3

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Publication details

The article was received on 25 Jan 2019, accepted on 25 Mar 2019 and first published on 25 Mar 2019


Article type: Paper
DOI: 10.1039/C9CP00414A
Phys. Chem. Chem. Phys., 2019,21, 7841-7846

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

    R. A. Evarestov, A. Senocrate, E. A. Kotomin and J. Maier, Phys. Chem. Chem. Phys., 2019, 21, 7841
    DOI: 10.1039/C9CP00414A

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