Lattice strain suppresses point defect formation in halide perovskites
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We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites; A-site cation antisite (IA), Pb antisite (IPb), A-site cation vacany (VA), I vacancy (VI), Pb vacancy (VPb), and I interstitial (Ii). We systematically identify compressive and tensile strain to CsPbI3, FAPbI3, and MAPbI3 perovskite structures. We observe that while each type of defect has a unique behaviour, overall, the defect formation in FAPbI3 is much more sensitive to the strain. The compressive strain can enhance the formation energy of neutral IPb and Ii up to 15% for FAPbI3, depending on the growth conditions. We show that the strain not only controls the formation of defects but also their transition levels in the band gap: A deep level can be transformed into a shallow level by the strain. We anticipate that tailoring the lattice strain can be used as a defect passivation mechanism for future studies.
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Lattice strain suppresses point defect formation in halide perovskites
Abstract
We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites; A-site cation antisite (IA), Pb antisite (IPb), A-site cation vacany (VA), I vacancy (VI), Pb vacancy (VPb), and I interstitial (Ii). We systematically identify compressive and tensile strain to CsPbI3, FAPbI3, and MAPbI3 perovskite structures. We observe that while each type of defect has a unique behaviour, overall, the defect formation in FAPbI3 is much more sensitive to the strain. The compressive strain can enhance the formation energy of neutral IPb and Ii up to 15% for FAPbI3, depending on the growth conditions. We show that the strain not only controls the formation of defects but also their transition levels in the band gap: A deep level can be transformed into a shallow level by the strain. We anticipate that tailoring the lattice strain can be used as a defect passivation mechanism for future studies.
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Acknowledgements
The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources) and Hoffman2 cluster at the University of California, Los Angeles. Computational analysis was performed at the Simulations and Modelling Research Lab (Simulab), Physics Department of MU. C. D. would like to thank the Fulbright Turkey Commission for providing a valuable scholarship for his post-doctoral study at the United States. K. N. H. was supported by the National Science Foundation (CHE-1764328). S. T. and Y. Y. were supported by the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE) under the Solar Energy Technologies Office under award DE-EE0008751.
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