Proceedings of International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics (ABXPV18PEROPTO)
Publication date: 11th December 2017
2D derivatives of hybrid halide perovskites are in spotlight, not only as photoluminescent and color tunable materials but also as a photovoltaic showboat. The hydrophobic long chain cations act as an asset for their higher stability. The low dimensionality of the inorganic layer in 2D perovskites leads to quantum confinement effects and thus high exciton binding energy. Also, the low dielectric constant of organic cations leads to lower screening and thus lesser separation of charges. In this study we have tried to design new 2D perovskites by substituting the long organic cations with highly electron deficient and electron rich cations targeting charge separation between inorganic sheets and organic cations. We have performed DFT calculations with lead-iodide inorganic layers coupled with electron-deficient naphthalene diimide dibutylammonium (NDI-dbu), perylene diimide dibutylammonium (PDI-dbu)), and benzothienobenzothiophene dibutylammonium (BTBT-dbu) cations. Through this study we demonstrate the effects of electron deficient linker groups in between the inorganic layers on the electronic structure of the 2D perovskites. Our study shows that the electron deficient organic cations have low-lying electronic levels and thus lead to small band gap whereas the electron rich cations with a higher bandgap reverses the electron and hole localization. The pi-conjugated core of the organic molecules dominates the energy states of the valence or conduction band depending on the cation being a donor of electrons or an acceptor of electrons. With this study we can efficiently tune the charge mobility in highly functional 2D perovskites.
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