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• W2785241010 abstract "In an effort to reduce the toxicity of Pb in perovskite solar cells, the band structures, electron and hole effective masses, and electronic and optical properties of the novel perovskites CH3NH3Pb1−xMgxI3 were predicted using density functional theory with the scalar relativistic generalized gradient approximation. The calculation results indicated that the introduction of the Mg component caused the band gaps of the CH3NH3Pb1−xMgxI3 compounds to exceed that of CH3NH3PbI3. The calculated absorption coefficients of the CH3NH3PbI3 and CH3NH3Pb1−xMgxI3 perovskites revealed that substituting 12.5 mol % of the Pb in CH3NH3PbI3 with Mg had little effect on the absorption ability. Surprisingly, it was also found that CH3NH3Pb0.75Mg0.25I3 retained up to 83% of the absorption performance relative to CH3NH3PbI3. This indicates that the amount of toxic Pb used in perovskite solar cells could be reduced by a quarter while retaining over 80% of the light-absorbing ability. In general, these novel CH3NH3Pb1−xMgxI3 (x ≤ 0.25) perovskites represent promising candidates for environmentally friendly light-harvesting materials for use in solar cells." @default.
• W2785241010 created "2018-02-02" @default.
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• W2785241010 date "2018-01-01" @default.
• W2785241010 modified "2023-10-16" @default.
• W2785241010 title "CH3NH3Pb1−<i>x</i>Mg<i>x</i>I3 perovskites as environmentally friendly photovoltaic materials" @default.
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• W2785241010 doi "https://doi.org/10.1063/1.5006241" @default.
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