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 (HOP) 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-NH3)nPbXm, where (n,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.