Optimizing the Performance of CsPbI3-Based Perovskite Solar Cells via Doping a ZnO Electron Transport Layer Coupled with Interface Engineering

Abstract

HIGHLIGHTS • Device simulations and first-principle calculations are employed to derive a guideline for the optimization of CsPbI 3-based perovskite solar cells (PSCs). • The open voltage and power conversion efficiency of the PSCs are, respectively, improved to 1.31 V and 21.06% by simultaneously introducing an ultra-thin TiO 2 buffer layer and increasing the doping concentration of the ZnO electron transport layer. • The influence of the interfacial buffer layer and doping of the CsPbI 3 /ZnO interface on PSC performance is discussed.

Synergetic surface charge transfer doping and passivation toward high efficient and stable perovskite solar cells

“…The MAPbI 3 @FDC-2-5Cl is simplified and demonstrated in Figures 3 and S8 (the detailed models and calculation details are given in the supplemental information ). Similar simplifications have been successfully used in the perovskite surface absorbed with other large molecular ( Wolff et al., 2020 ; Yue et al., 2019 ). From Figure 3 A, an evidently structural disorder is observed for the MAI-terminated MAPbI 3 (001) surface with V I .…”

Inorganic Halide Perovskite Solar Cells: Progress and Challenges

“…For instance, the energy bands, photogeneration rate, J – V characteristics, and spectral response of the devices with different architectures can be calculated by Silvaco technology computer‐aided design simulation code; the first‐principle calculations implemented in the Vienna Ab initio simulation package codes can be employed to investigate the interfacial properties based on electronic and atomic structures. [ 165 ] 4)Similar to organic–inorganic hybrid perovskites, lead‐based all‐inorganic halide perovskites are still the main direction, although lead is toxic to humans and environment. However, the research on nontoxic, lead‐free, all‐inorganic halide perovskites has slowly progressed.…”

Structural Properties and Stability of Inorganic CsPbI3 Perovskites

“…[ 86 ] Other bilayer ETL like ZnO/PCBM, ZnO/TiO 2 , ZnO@C 60 , and SnO 2 @C 60 were also used for the inorganic PSCs. [ 28,132–135 ]…”

“…[86] Other bilayer ETL like ZnO/PCBM, ZnO/TiO 2 , ZnO@C 60 , and SnO 2 @C 60 were also used for the inorganic PSCs. [28,[132][133][134][135] The bilayer HTLs, such as Spiro-OMeTAD/ MoO 3 , poly-3-hexylthiophene (P3HT)/MoO 3 or poly[bis(4-phenyl)(2,4,6trimethylphenyl)amine] (PTAA)/MoO 3 were also studied for the inorganic PSCs. [80,86,128,136] Yuan et al adopted an undoped conjugated polymer instead of Spiro-OMeTAD to fabricate the poly [4,8-bis[(2-ethylhexyl) [107] Copyright 2018, The Authors published by Springer Nature.…”