We here theoretically investigate by means of a density functional based approach the MATl0.5Bi0.5I3 (MA=CH3NH3+) perovskite where Tl/Bi aliovalent ionic pairs replace Pb cations of the parental MAPbI3. On the basis of a pure structural and electronic analysis, considering the close similarities with the well assessed MAPbI3 system, we predict such compound as potential alternative material for solar applications.
Alternative, lead-free, hybrid organic-inorganic perovskites for solar applications: A DFT analysis
GIORGI, Giacomo
;
2015
Abstract
We here theoretically investigate by means of a density functional based approach the MATl0.5Bi0.5I3 (MA=CH3NH3+) perovskite where Tl/Bi aliovalent ionic pairs replace Pb cations of the parental MAPbI3. On the basis of a pure structural and electronic analysis, considering the close similarities with the well assessed MAPbI3 system, we predict such compound as potential alternative material for solar applications.File in questo prodotto:
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