Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Publication date: 4th September 2020
While 2D/3D layered perovskites have been the object of comprehensive research principally focused on increasing the long-term stability observed in 3D perovskites, significant opportunities still exist concerning the application of different kinds of cations outside the sphere of primary amines, which are the cations most usually applied. Our results demonstrate that the materials and the solar cells prepared with dipropylammonium iodide (DipI), a bulky secondary ammonium cation of small size, lead to obtaining materials that are not only efficient and thermodynamically stable, but also robust toward heat stress. Based on our DFT calculations, we show that the greater compactness of the Dip molecules within the crystal compared with other 2D/3D materials such as butylammonium perovskites, is responsible for the relevant properties of 2D/3D Dip2MAn−1PbnI3n+1 perovskites.
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