Abstract
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.
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This work was performed using HPC resources from GENCI CINES and IDRIS 2013-2013096724. The work is supported through the participation of the PEROCAI ANR project.
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Pedesseau, L., Jancu, JM., Rolland, A. et al. Electronic properties of 2D and 3D hybrid organic/inorganic perovskites for optoelectronic and photovoltaic applications. Opt Quant Electron 46, 1225–1232 (2014). https://doi.org/10.1007/s11082-013-9823-9
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DOI: https://doi.org/10.1007/s11082-013-9823-9