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Charge Trap Formation and Passivation in Methylammonium Lead Tribromide

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Academic year: 2021

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Figure

Figure 1: (a) DFT-optimized MAPbBr 3 low-temperature Pnma structure, focus on the cavity formed by the octahedra
Figure 2: (a) Top layer of the pristine MAPbBr 3 (001) surface. (b) Same with a missing {MA,Br}
Figure 3: (a) Band structure of MAPbBr 3 (001) surface. (b) Corresponding partial charge density computed at the conduction band minimum (CBM)
Figure S1: Top views of the (001) surface of MAPbBr 3 deprived of one MA and one Br per simulation cell

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