Uncovering the Mechanism Behind the Improved Stability of 2D Organic–Inorganic Hybrid Perovskites

Zhiming Shi, Zhen Cao, XiaoJuan Sun, YuPing Jia, DaBing Li, Luigi Cavallo, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

26 Scopus citations


2D organic-inorganic hybrid perovskites (OIHPs) may resolve the stability problem of bulk OIHPs. First-principles calculations are employed to investigate the mechanism behind their favorable material properties. Two processes are identified to play a critical role: First, the 2D structure supports additional distortions that enhance the intrinsic structural stability. Second, the surface terminations of 2D OIHPs suppress degradation effects due to humidity. Having uncovered the stabilization mechanism, 2D OIHPs are designed with optimal stability and favorable electronic properties.
Original languageEnglish (US)
Pages (from-to)1900462
Issue number16
StatePublished - Mar 21 2019

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from National Science Fund for Distinguished Young Scholars (61725403), King Abdullah University of Science and Technology (KAUST), Special Fund for Research on National Major Research Instruments (61827813), National Natural Science Foundation of China (61874118, 61574142, 61834008, and 61804152), Key Program of the International Partnership Program of CAS (181722KYSB20160015), Special Project for Inter-Government Collaboration of the State Key Research and Development Program (2016YFE0118400), Jilin Provincial Science & Technology Department (20180201026GX), CAS Interdisciplinary Innovation Team, Youth Innovation Promotion Association of CAS, CAS Research Instruments Development project, and CAS Pioneer Hundred Talents Program. For computer time, this research used the resources of the Supercomputing Laboratory at KAUST and National Supercomputing Center in Wuxi.


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