Computational study of iron perovskite CH<sub>3</sub>NH<sub>3</sub>FeI<sub>3 </sub>as an alternative to the lead perovskite CH3NH3PbI3 for application in solar cells

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Hassan Sabzyan, Forouzan Ghaderi

Abstract

Structural and optical properties of methylammonium iron iodide perovskite CH3NH3FeI3 are studied at DFT-PBE(mBJ)/FP-LAPW+lo level of theory to assess feasibility of the replacement of the toxic lead with the non-toxic iron in the perovskite layer of solar cells. Starting from experimental crystal structure of the Pb perovskite, volume and aspect ratio (c/a) and atomic positions are optimized for the CH3NH3FeI3 structure, and its electronic and optical characteristics are calculated. An index, measuring the raw optical performance of the light harvesting layer of a solar cell is introduced and calculated for the two Fe and Pb perovskites. Comparative values of this index shows that the iron perovskite CH3NH3FeI3 has an acceptable optical performance, ~61% that of the Pb perovskite CH3NH3PbI3. Analysis of the Brewster angles (θB) calculated for the TiO2/perovskite and perovskite/spiro interfaces shows that the Fe perovskite solar cell can have better optical harvesting performance by a factor of 1.32, which improves its comparative overall performance up to 80%. As a conclusion, application of iron perovskite CH3NH3FeI3 is promising, especially due to its much lower costs and significantly alleviated environmental hazards of the...Continue Reading

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