Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX<sub>3</sub> and 2D (BA)<sub>2</sub>(MA)B<sub>2</sub>X<sub>7</sub> (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites
João G. Danelon, Ramiro M. dos Santos, Alexandre C. Dias, Juarez L. F. Da Silva, Matheus P. Lima
Abstract
-octahedron volumes, resulting in a monotonic relation. Moreover, the electronic structure characterization demonstrates that Ge-based systems present weakly sensitive band gaps to dimensionality due to a compensatory effect between Jahn-Teller distortions and quantum confinement. Lead-free GeI-, SnBr-, and SnI-based perovskites have DFT band gaps closer to the optimal value used in photovoltaic applications. Finally, as expected, the 2D systems absorption coefficients show pronounced anisotropy.
Topics & Concepts
OctahedronCrystallographyMaterials scienceStability (learning theory)ChemistryCrystal structureComputer scienceMachine learningPerovskite Materials and Applications2D Materials and ApplicationsSolid-state spectroscopy and crystallography