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Uncovering the Mechanism Behind the Improved Stability of 2D Organic–Inorganic Hybrid Perovskites
Author(s) -
Shi Zhiming,
Cao Zhen,
Sun Xiaojuan,
Jia Yuping,
Li Dabing,
Cavallo Luigi,
Schwingenschlögl Udo
Publication year - 2019
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.201900462
Subject(s) - materials science , mechanism (biology) , degradation (telecommunications) , stability (learning theory) , chemical physics , nanotechnology , chemical stability , chemical engineering , chemistry , computer science , physics , telecommunications , quantum mechanics , machine learning , engineering
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.