Abstract
In the present study, we have investigated the effect of Eu2+ doping on the stability and electronic properties of MAPbI3 based on first-principles calculations. Our calculated results indicate that Eu doping is a good strategy to improve the structural stability of MAPbI3. The predicted band gaps for the Eu-doped MAPbI3 are in the range of 1.5–2.8 eV. A direct-to-indirect band gap transition is observed for the Eu-doped perovskite systems. MAPb0.75Eu0.25I3 and MAPb0.50Eu0.50I3 are potential candidate materials for applications in single-junction solar cells, and the content of the toxic element Pb can be further reduced to a certain extent.
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