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Electronic structure, magnetism properties and optical absorption of organometal halide perovskite CH3NH3XI3 (X = Fe, Mn)

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Abstract

The electronic structure, magnetism properties and optical absorption of organometal halide perovskite CH3NH3XI3 (X = Fe, Mn) are studied using the first principles calculations by the generalized gradient approximation (GGA) and the GGA + U method, respectively. The magnetic ground states of CH3NH3MnI3 and CH3NH3FeI3 are both the G-type antiferromagnetic (AFM) order. With the introduction of on-site Coulomb interactions U, CH3NH3FeI3 shows the semiconducting phase from original metallic state predicted by the GGA method. The band gap value of CH3NH3MnI3 with the G-AFM state is 1.68 eV, while the band gap in the spin majority channel is 0.694 eV and the band gap in the spin minority channel is 2.147 eV when system is in FM state. For CH3NH3FeI3 system, the band gap is 0.957 eV when system is in G-AFM state, while the band gap in the spin majority channel is 0.602 eV and the band gap in the spin minority channel is 1.215 eV when system is in FM state, which shows that photo-excited electrons of CH3NH3MnI3 and CH3NH3FeI3 with FM state will rapidly melt the local magnetic order. Furthermore, the optical properties of CH3NH3MnI3 and CH3NH3FeI3 are calculated. CH3NH3MnI3 with the FM state shows strong infrared light absorption. CH3NH3FeI3 with FM state have stronger infrared absorption than that in G-AFM state.

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Acknowledgements

This work was supported by the Natural Science Foundation of China (Grants no. 11704326).

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  1. School of New Energy and Electronic Engineering, Yancheng Teachers University, Yancheng, 224051, China

    H. X. Zhu, X. H. Wang & G. C. Zhuang

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Zhu, H.X., Wang, X.H. & Zhuang, G.C. Electronic structure, magnetism properties and optical absorption of organometal halide perovskite CH3NH3XI3 (X = Fe, Mn). Appl. Phys. A 125, 45 (2019). https://doi.org/10.1007/s00339-018-2347-1

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