Abstract
Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX3), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH3NH3, and HC(NH2)2 as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system.
Highlights
As the adverse environmental consequences of fossil energy use are growing, the search for new efficient technologies enabling conversion of solar photons into electrical or chemical energy is becoming increasingly important
To improve the efficiency of solar cells based on organometal halide perovskite (OMHP) further it is natural to resort to computational methods that allow for fast exploration of the vast space of material composition and structures
We have investigated the performances of different functionals for evaluating the lattice constants for the set of systems including CsSnCl3, CsSnBr3, CsSnI3, CsPbCl3, CsPbBr3, CsPbI3, MASnCl3, MASnBr3, MASnI3, MAPbCl3, MAPbBr3, MAPbI3, and FASnI3
Summary
As the adverse environmental consequences of fossil energy use are growing, the search for new efficient technologies enabling conversion of solar photons into electrical or chemical energy is becoming increasingly important. Code GPAW.[16,17] We have investigated the performances of different functionals for evaluating the lattice constants for the set of systems including CsSnCl3, CsSnBr3, CsSnI3, CsPbCl3, CsPbBr3, CsPbI3, MASnCl3, MASnBr3, MASnI3, MAPbCl3, MAPbBr3, MAPbI3, and FASnI3.
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