Fig. 4: Partial density of states (PDOS) of SnO2/MAPbI3 and TiO2/MAPbI3 interfaces with defects at the PBE0-SOC-TS level. | npj Computational Materials

Fig. 4: Partial density of states (PDOS) of SnO2/MAPbI3 and TiO2/MAPbI3 interfaces with defects at the PBE0-SOC-TS level.

From: Efficient electron extraction of SnO2 electron transport layer for lead halide perovskite solar cell

Fig. 4: Partial density of states (PDOS) of SnO2/MAPbI3 and TiO2/MAPbI3 interfaces with defects at the PBE0-SOC-TS level.

SnO2/MAPbI3 interface: MAI-termination with a oxygen vacancy (Vo0) and b Sn interstitial defect (Sni0), and PbI2-termination with c Vo0 and d Sni0. TiO2/MAPbI3 interface: MAI-termination with e Vo0 and f Ti interstitial defect (Tii0), and PbI2-termination with g Vo0 and h Tii0. The zero of energy represents the top of valence band. The purple dashed line indicates the Fermi level. The SnO2/MAPbI3 interface shows defect-tolerance for dominant type of defects [Sn atoms near the defect (red), Ti atoms near the defect (blue), and the total DOS (gray)].

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