The effect of the magnitude and direction of the dipoles of organic cations on the electronic structure of hybrid halide perovskites

We present ab initio calculations (DFT and SOC-G0W0) of the optoelectronic properties of different hybrid-halide perovskites, namely X-PbI3 (X = methylamonimum, formamidinium, guanidinium, hydrazinium, and hydroxylammonium). These calculations shed new light on how the substitution of different organic cations in the material influences its...

Effect of cation rotation on charge dynamics in hybrid lead halide perovskites

Organic-inorganic hybrid halide perovskites are a promising class of materials for photovoltaic application with reported power efficiencies over ∼22%. However, not much is known about the influence of the organic dipole rotation and phase transitions on charge carrier dynamics. Here, we report substantial changes in mobility and lifetime of...