In this article, electron transporting layer (ETL) materials are
designed to enhance the performance and stability of methyl ammonium
lead iodide (MAPbI
3
) perovskite solar cells (PSCs). The
optical and electronic properties of the designed ETLs are investigated
using density functional theory. The designed ETLs show better charge
mobility compared to nickel phthalocyanines (NiPcs). The NiPc, a hole
transporting layer material, shows ETL-like behavior for PSCs with
the substitution of different electron withdrawing groups (X = F,
Cl, Br, and I). The stability and electron injection behavior of the
designed ETLs are improved. The Br
16
NiPc shows the highest
charge mobility. Further, the stability of the designed ETLs is relatively
better compared to NiPc. Due to the hydrophobic nature, the designed
ETLs act as a passivation layer for perovskites and prevent the absorber
materials from degradation in the presence of moisture and provide
extra stability to the PSCs. The effect of designed ETLs on the performance
of MAPbI
3
solar cells is also investigated. The PSCs designed
with Br
16
NiPc as an ETL shows a relatively better (23.23%)
power conversion efficiency (PCE) compared to a TiO
2
-based
device (21.55%).
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