dc.contributor.author | Evarestov, Robert A. | |
dc.contributor.author | Senocrate, Alessandro | |
dc.contributor.author | Kotomin, Eugene A. | |
dc.contributor.author | Maier, Joachim | |
dc.date.accessioned | 2020-10-02T11:16:31Z | |
dc.date.available | 2020-10-02T11:16:31Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52635 | |
dc.description | Many thanks to A. Lushchik, A. Popov and R. Merkle for numerous fruitful discussions. This study was partly supported by the Latvian Council for Science (grant LZP-2018/1-0147 to EK). R.A.E acknowledges the assistance of the University Computer Center of Saint-Petersburg State University for high-performance computations. | en_US |
dc.description.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. | en_US |
dc.description.sponsorship | Latvian Council for Science (grant LZP-2018/1-0147 to EK); Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART² | en_US |
dc.language.iso | eng | en_US |
dc.publisher | Royal Society of Chemistry | en_US |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
dc.relation.ispartofseries | Physical Chemistry Chemical Physics;15 | |
dc.rights | info:eu-repo/semantics/openAccess | en_US |
dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
dc.title | First-principles calculations of iodine-related point defects in CsPbI3 | en_US |
dc.type | info:eu-repo/semantics/article | en_US |
dc.identifier.doi | 10.1039/C9CP00414A | |