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Promising photovoltaic and solid-state-lighting materials: two-dimensional Ruddlesden–Popper type lead-free halide double perovskites Csn+1Inn/2Sbn/2I3n+1 (n = 3) and Csn+1Inn/2Sbn/2Cl3n+1/Csm+1Cum/2Bim/2Cl3m+1 (n = 3, m = 1)

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Abstract

As a newly-rising member in the perovskite family of solar cell absorbers, the lead-free halide double perovskites Cs2M+M3+X6 (X = Cl, Br, I), with suitable bandgaps in the visible-light region and intrinsic thermodynamic stability, pave a new way in designing environmentally friendly perovskite solar cell devices. Here, for the first time, we optimize 24 kinds of layered Ruddlesden–Popper (RP) type n = 1–3 Csn+1Mn/2+Mn/23+X3n+1 (M+: In+, Cu+, Ag+, Au+; M3+: Bi3+, Sb3+) and investigate their electronic, optical and transport properties based on powerful first-principles and GW-BSE calculations. Surprisingly, we find that Cs4In3/2Sb3/2I10 (n = 3) has a direct bandgap of 1.29 eV, a very suitable value for visible-light absorption and emission. In order to modulate the bandgap and charge distribution, we further construct 7 two-dimensional halide double perovskite heterostructures with direct bandgaps and type-II band alignment, leading to a remarkable spatial separation of photo-generated carriers and a noticeable reduction of the carrier recombination rate, which is beneficial for photovoltaic devices. Typically, the Cs4In3/2Sb3/2Cl10/Cs2Cu1/2Bi1/2Cl4 heterostructure has a direct bandgap of 1.65 eV with a great electron–hole spatial separation. Both the different layered CsInSbI perovskites and CsInSbCl/CsCuBiCl-based heterostructures have an ultrahigh absorption coefficient of ∼105 cm−1 in the visible-light region, which is comparable with bulk MAPbI3. Moreover, their electron and hole mobilities are three/four orders of magnitude larger than MAPbI3 up to 102–103 cm2 V−1 s−1. The novel properties of the suitable bandgap, spatial separation of carriers, excellent absorption coefficient and extremely high carrier mobility suggest that the 2D layered RP-type CsInSbI- and CsInSbCl/CsCuBiCl-based perovskites have great potential as promising lead-free solar cell absorbers and solid-state-lighting materials.

Graphical abstract: Promising photovoltaic and solid-state-lighting materials: two-dimensional Ruddlesden–Popper type lead-free halide double perovskites Csn+1Inn/2Sbn/2I3n+1 (n = 3) and Csn+1Inn/2Sbn/2Cl3n+1/Csm+1Cum/2Bim/2Cl3m+1 (n = 3, m = 1)

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Publication details

The article was received on 07 Aug 2018, accepted on 08 Oct 2018 and first published on 10 Oct 2018


Article type: Paper
DOI: 10.1039/C8TC03926G
Citation: J. Mater. Chem. C, 2018, Advance Article
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    Promising photovoltaic and solid-state-lighting materials: two-dimensional Ruddlesden–Popper type lead-free halide double perovskites Csn+1Inn/2Sbn/2I3n+1 (n = 3) and Csn+1Inn/2Sbn/2Cl3n+1/Csm+1Cum/2Bim/2Cl3m+1 (n = 3, m = 1)

    M. Wu, J. Shi, M. Zhang, Y. Cen, W. Guo and Y. Zhu, J. Mater. Chem. C, 2018, Advance Article , DOI: 10.1039/C8TC03926G

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