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- W4295009362 abstract "The electronic structure of hybrid perovskite MAPbI3 (MA = CH3NH3) doped with alkaline earth elements (Ca, Sr, Ba) has been studied. The calculation results show that partial substitution of Pb2+ centers by any of these impurities is an exothermic process at any concentration and distribution impurities. A gradual increase in the number of impurities corresponds to a decrease in the formation energy and an increase in the band gap. The simulation also shows that the segregation of impurities is less favorable than the uniform (quasi-random) distribution of impurities in the supercell." @default.
- W4295009362 created "2022-09-09" @default.
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- W4295009362 date "2022-12-01" @default.
- W4295009362 modified "2023-10-04" @default.
- W4295009362 title "Effect of doping on stability and electronic structure of MAPb1-xMxI3 (M=Ca, Sr, Ba) perovskites" @default.
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- W4295009362 doi "https://doi.org/10.1016/j.jssc.2022.123537" @default.
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