Electronic properties of 2D and 3D hybrid organic/inorganic perovskites for optoelectronic and photovoltaic applications

We herein investigate theoretically both 2D and 3D Hybrid Organic/inorganic perovskite crystal structures based on density functional theory (DFT) calculations and symmetry analyses. Our findings reveal the universal features of the electronic band structure for the class of lead-halide hybrids (R-NH \(_{3})_{n}\hbox {PbX}_{m}\) , where \((\mathrm{{n}}, \mathrm{{m}})=(2,4)\) and (1,3) respectively for 2D and 3D structures. Among those, the large spin-orbit coupling acting on the conduction band is shown to play a major role on the band gap of these materials. Moreover, this approach can easily be generalized to related layered and 3D hybrids, thus providing a clear-sighted inside in their electronic and optical properties.