Cation Role in Structural and Electronic Properties of 3D Organic鈥揑norganic Halide Perovskites: A DFT Analysis

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• 作者：Giacomo Giorgi ; Jun-Ichi Fujisawa ; Hiroshi Segawa ; Koichi Yamashita
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：June 12, 2014
• 年：2014
• 卷：118
• 期：23
• 页码：12176-12183
• 全文大小：361K
• 年卷期：v.118,no.23(June 12, 2014)
• ISSN：1932-7455

文摘

Moving from a general revise of the structural and electronic properties of the 3D methylammoniumtrihalogenoplumbates (MAPbX₃, X = Cl, Br, I) class of halide organic鈥搃norganic perovskites, we have focused our attention on the organic cation and studied the role it plays in the electronic/optical features of this class of compounds, paying attention mainly to the iodide compound. We found good agreement with previous experimental works, but at the same time we observed that the bare inorganic network [PbX₃]^{鈭?/sup> does not fully take into account the electronic properties of 3D systems. A comparison is performed between the electronic properties of MAPbI₃ organic鈥搃norganic perovskite and those of the purely inorganic CsPbI₃. Furthermore, we show that hybrid methods applied on top of the spin鈥搊rbit calculated structures are not able to open the bandgap sufficiently to reproduce the experimental value, revealing the need of further and more computationally demanding procedures to get improved agreement.}