期刊
ADVANCED ENERGY MATERIALS
卷 8, 期 13, 页码 -出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/aenm.201702754
关键词
chlorine doping; healing point defects; lead iodide perovskites; photoluminescence intensity; time-dependent density functional theory
类别
资金
- EU [GA 655844-DEMONH]
- Interuniversity Attraction Pole program of the Belgian Federal Science Policy Office [PAI 7/05]
- Belgian National Fund for Scientific Research
- NSF PREM program [DMR-1205734]
- Office of Naval Research
- People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme (FP7) under REA grant [PIOF-GA-2013-622630]
- Nyak Technology Limited
- ICON Studentship from the Lloyd's Register Foundation
- Winton Studentship from the Lloyd's Register Foundation
Lead tri-iodide methylammonium (MAPbI(3)) perovskite polycrystalline materials show complex optoelectronic behavior, largely because their 3D semiconducting inorganic framework is strongly perturbed by the organic cations and ubiquitous structural or chemical inhomogeneities. Here, a newly developed time-dependent density functional theory-based theoretical formalism is taken advantage of. It treats electron-hole and electron-nuclei interactions on the same footing to assess the many-body excited states of MAPbI(3) perovskites in their pristine state and in the presence of point chemical defects. It is shown that lead and iodine vacancies yield deep trap states that can be healed by dynamic effects, namely rotation of the methylammonium cations in response to point charges, or through slight changes in chemical composition, namely by introducing a tiny amount of chlorine dopants in the defective MAPbI(3). The theoretical results are supported by photoluminescence experiments on MAPbI(3-m)Cl(m) and pave the way toward the design of defect-free perovskite materials with optoelectronic performance approaching the theoretical limits.
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