Shi Zhiming, Cao Zhen, Sun Xiaojuan, Jia Yuping, Li Dabing, Cavallo Luigi, Schwingenschlögl Udo
State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, 3888 Dongnanhu Road, Changchun, 130033, P. R. China.
King Abdullah University of Science and Technology (KAUST), KAUST Solar Center (KSC), Thuwal, 23955-6900, Kingdom of Saudi Arabia.
Small. 2019 Apr;15(16):e1900462. doi: 10.1002/smll.201900462. Epub 2019 Mar 21.
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.