Organic intercalation engineering of quasi-2D Dion–Jacobson α-CsPbI3 perovskites. Issue 4 (15th January 2020)

• Record Type: Journal Article
• Authors: Fang, Zhi; Shang, Minghui; Zheng, Yapeng; Zhang, Tian; Du, Zhentao; Wang, Gang; Duan, Xiangmei; Chou, Kuo-Chih; Lin, Chun-Ho; Yang, Weiyou; Hou, Xinmei; Wu, Tom
• Is Part Of: Materials horizons. Volume 7:Issue 4(2020)
• Page Start: 1042
• Page End: 1050
• Publication Date: 2020-01-15
• Subjects: Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c9mh01788g
• Languages: English
• ISSNs: 2051-6347

Abstract

Abstract : Organic intercalation engineering of perovskites endows the as-constructed quasi-2D Dion–Jacobson α-CsPbI3 with a linearly aligned bandgap and fundamentally enhanced stability. 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 (EDA 2+ ) between the inorganic layers. The resultant quasi-2D (EDA)Cs n −1 Pb n I3 n +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.