Abstract
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 compounds as potential alternative materials for solar applications.
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