Investigation of Fe2+-incorporating organic–inorganic hybrid perovskites from first principles and experiments

Long Zhou; Jingjing Chang; Zhenhua Lin; Chunfu Zhang; Dazheng Chen; Jincheng Zhang; Yue Hao

doi:10.1039/C7RA11514H

Investigation of Fe²⁺-incorporating organic–inorganic hybrid perovskites from first principles and experiments†

Long Zhou,^a Jingjing Chang,

*^a Zhenhua Lin,^a Chunfu Zhang,

*^a Dazheng Chen,^a Jincheng Zhang^a and Yue Hao*^a

Author affiliations

* Corresponding authors

^a State Key Discipline Laboratory of Wide Band Gap Semiconductor Tecchnology, Shaanxi Joint Key Laboratory of Graphene, School of Microelectronics, Xidian University, 2 South Taibai Road, Xi'an, China 710071
E-mail: jjingchang@xidian.edu.cn, cfzhang@xidian.edu.cn, yhao@xidian.edu.cn

Abstract

The development of high efficiency perovskite solar cells (PSCs) has been proved to depend on the stability and optical properties of perovskite materials. A lot of efforts have been applied to improving these properties. Among them, the alternative mixed-metal perovskite composition has been considered as a new solution for photovoltaic device applications to satisfy the demand for exploring efficient photovoltaic performance. Here, we have systematically performed first-principles calculations using density-functional theory (DFT) to study the structural, electronic, magnetic and optical properties of the perovskite CH₃NH₃(Pb:Fe)I₃, and investigated the effect of iron (Fe) metal ion doping on the properties of the perovskites and solar cell performance. The calculated results reveal that the perovskite CH₃NH₃(Pb:Fe)I₃ exhibits half-metallic behavior due to the impurity bands induced by the Fe dopant crossing the Fermi level. Consequently, it is found that the absorption intensities of CH₃NH₃(Pb:Fe)I₃ are slightly higher than those of CH₃NH₃PbI₃ in the near-infrared light region. It is unexpected that the perovskite CH₃NH₃(Pb:Fe)I₃ exhibits a large magnetic moment of 4 μ_B and its magnetic coupling belongs to the antiferromagnetic (AFM) configuration. Meanwhile, we found that the Fe incorporation can distort the structure due to its small ionic size, which significantly changes the device performance. Our findings provide a reference for exploring the properties of perovskite materials.

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Article information

DOI: https://doi.org/10.1039/C7RA11514H
Article type: Paper
Submitted: 18 Oct 2017
Accepted: 22 Nov 2017
First published: 28 Nov 2017
This article is Open Access

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RSC Adv., 2017,7, 54586-54593

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Investigation of Fe²⁺-incorporating organic–inorganic hybrid perovskites from first principles and experiments

L. Zhou, J. Chang, Z. Lin, C. Zhang, D. Chen, J. Zhang and Y. Hao, RSC Adv., 2017, 7, 54586 DOI: 10.1039/C7RA11514H

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