Journal
APPLIED PHYSICS LETTERS
Volume 104, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4864778
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Funding
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Ohio Research Scholar Program
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Thin-film solar cells based on Methylammonium triiodideplumbate (CH3NH3PbI3) halide perovskites have recently shown remarkable performance. First-principle calculations show that CH3NH3PbI3 has unusual defect physics: (i) Different from common p-type thin-film solar cell absorbers, it exhibits flexible conductivity from good p-type, intrinsic to good n-type depending on the growth conditions; (ii) Dominant intrinsic defects create only shallow levels, which partially explain the long electron-hole diffusion length and high open-circuit voltage in solar cell. The unusual defect properties can be attributed to the strong Pb lone-pair s orbital and I p orbital antibonding coupling and the high ionicity of CH3NH3PbI3. (C) 2014 AIP Publishing LLC.
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