Perovskites are quite exciting when compared to conventional photovoltaic technologies currently present. These single-crystalline hybrid perovskites have important photoelectronic properties for semiconductor devices, such as solar cells and photodetectors. These structures have been highly sought after due to their narrow band gap and wide adsorption range located at the visible or even near-IR range. In solid-state dye sensitized architectures, lead halide perovskites can act as both the light absorber and a charge transport material and can be paired with a charge accepting or donating material.  Here we implement a first principle study to identify and analyze the charge transfer states between Cesium Lead Bromide perovskite, CsPbBr<sub>3</sub>. We model how photoinduced dynamics of charge at the surface depends on presence or absence of different adsorbates. By analyzing charge transfer states between the perovskite and the dye we can determine the most favorable direction for charge transfer. We also calculate the density of states and absorption spectrum. <sub> </sub>The electron densities were expressed as linear combination of basis functions which are known as Kohn-Sham orbitals. The electron density determined from this determinant is used to compute the energy of a molecule.

Charge transfer between a lead halide perovskite and organic dyes

256th National Meeting (2018)

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