Issue 4, 2020

Organic intercalation engineering of quasi-2D Dion–Jacobson α-CsPbI3 perovskites

Abstract

The intrinsically poor stability of three-dimensional (3D) α-CsPbI3 perovskites (PVSKs) greatly hinders their application in solar cells and optoelectronics. Here, we propose a new series of compounds, quasi-2D Dion–Jacobson (DJ) CsPbI3 PVSKs, through density functional theory (DFT) calculation. The material design is based on periodic intercalation of tailored ethylenediamine cations (EDA2+) between the inorganic layers. The resultant quasi-2D (EDA)Csn−1PbnI3n+1 PVSKs exhibit fundamentally enhanced stability, owing to the strong I–H interaction of diamine cations with a shortened interlayer distance (∼3.5 Å). Their bandgaps can be widely and linearly tailored from 2.150 (n = 1) to 1.476 eV (n = ∞) with the increase of the inorganic layer number (n). In comparison to the conventional 3D counterparts, they have smaller effective masses, lower exciton energies and larger dielectric constants. Furthermore, the highest power conversion efficiency (PCE) is calculated to be 20.9% (n = 50), evidencing that the quasi-2D DJ CsPbI3 PVSKs could be an excellent candidate for exciting applications in optoelectronic devices.

Graphical abstract: Organic intercalation engineering of quasi-2D Dion–Jacobson α-CsPbI3 perovskites

Supplementary files

Article information

Article type
Communication
Submitted
08 ное 2019
Accepted
02 яну 2020
First published
03 яну 2020

Mater. Horiz., 2020,7, 1042-1050

Organic intercalation engineering of quasi-2D Dion–Jacobson α-CsPbI3 perovskites

Z. Fang, M. Shang, Y. Zheng, T. Zhang, Z. Du, G. Wang, X. Duan, K. Chou, C. Lin, W. Yang, X. Hou and T. Wu, Mater. Horiz., 2020, 7, 1042 DOI: 10.1039/C9MH01788G

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