Investigation of Fe2+-incorporating organic–inorganic hybrid perovskites from first principles and experiments
TLDR
In this article, the structural, electronic, magnetic and optical properties of perovskite CH3NH3(Pb:Fe)I3 were investigated, and the effect of iron (Fe) metal ion ion doping on the properties of the perovsites and solar cell performance was investigated.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 μB 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.read more
Citations
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Metal Ions in Halide Perovskite Materials and Devices
Peter N. Rudd,Jinsong Huang +1 more
TL;DR: A review on the capacity of metal ions to impart a broad range of effects from controlling crystallization to the alloying, doping, and passivation of perovskite materials is provided in this paper.
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Photovoltaic Performance of Lead-Less Hybrid Perovskites from Theoretical Study
TL;DR: In this paper, the structural, electronic, and optical properties of pure and mixed perovskite systems were investigated by using density functional theory calculations, and the results reveal that three Pb-Sn-Ge perovsites are predicted to preserve improved structural stabilities over MAPbI3.
Journal ArticleDOI
Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide
Arun Mannodi-Kanakkithodi,Ji-Sang Park,Nari Jeon,Duyen H. Cao,David J. Gosztola,Alex B. F. Martinson,Maria K. Y. Chan +6 more
TL;DR: In this paper, lead-based hybrid perovskites have a major influence on their performance as photovoltaic (PV) light absorbers, while impurities in semiconductors could create harmful tra...
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A Multi-Dimensional Perspective on Electronic Doping in Metal Halide Perovskites
Eric Amerling,Haipeng Lu,Bryon W. Larson,Annalise E. Maughan,Alan Phillips,Alan Phillips,Evan Lafalce,Luisa Whittaker-Brooks,Joseph J. Berry,Matthew C. Beard,Z. Valy Vardeny,Jeffrey L. Blackburn +11 more
TL;DR: In this article, the understanding and intentional applicability of derivatives of both bulk and low-dimensional metal halide perovskite (MHP) semiconductors has grown exponentially over the past decade.
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Perovskites with d-block metals for solar energy applications
Lazaros Theofylaktos,Kyro Odysseas Kosmatos,Eleni Giannakaki,Helen Kourti,Dimitris Deligiannis,Maria Konstantakou,Thomas Stergiopoulos +6 more
TL;DR: This review presents the most characteristic perovskites that can be formed with the help of d-block metal ions with stable oxidation states, such as Ag+ or Ti4+, which have exhibited satisfactory photovoltaic properties until now.
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