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Dopant-Free Hole Transport Materials Afford Efficient and Stable Inorganic Perovskite Solar Cells and Modules.

ABSTRACT: The emerging CsPbI₃ perovskites are highly efficient and thermally stable materials for wide-band gap perovskite solar cells (PSCs), but the doped hole transport materials (HTMs) accelerate the undesirable phase transition of CsPbI₃ in ambient. Herein, a dopant-free D-π-A type HTM named CI-TTIN-2F has been developed which overcomes this problem. The suitable optoelectronic properties and energy-level alignment endow CI-TTIN-2F with excellent charge collection properties. Moreover, CI-TTIN-2F provides multisite defect-healing effects on the defective sites of CsPbI₃ surface. Inorganic CsPbI₃ PSCs with CI-TTIN-2F HTM feature high efficiencies up to 15.9 %, along with 86 % efficiency retention after 1000 h under ambient conditions. Inorganic perovskite solar modules were also fabricated that exhibiting an efficiency of 11.0 % with a record area of 27 cm² . This work confirms that using efficient dopant-free HTMs is an attractive strategy to stabilize inorganic PSCs for their future scale-up.

SUBMITTER: Liu C

PROVIDER: S-EPMC8456866 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature

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Dopant-Free Hole Transport Materials Afford Efficient and Stable Inorganic Perovskite Solar Cells and Modules.

Liu Cheng C Igci Cansu C Yang Yi Y Syzgantseva Olga A OA Syzgantseva Maria A MA Rakstys Kasparas K Kanda Hiroyuki H Shibayama Naoyuki N Ding Bin B Zhang Xianfu X Jankauskas Vygintas V Ding Yong Y Dai Songyuan S Dyson Paul J PJ Nazeeruddin Mohammad Khaja MK

Angewandte Chemie (International ed. in English) 20210807 37

The emerging CsPbI<sub>3</sub> perovskites are highly efficient and thermally stable materials for wide-band gap perovskite solar cells (PSCs), but the doped hole transport materials (HTMs) accelerate the undesirable phase transition of CsPbI<sub>3</sub> in ambient. Herein, a dopant-free D-π-A type HTM named CI-TTIN-2F has been developed which overcomes this problem. The suitable optoelectronic properties and energy-level alignment endow CI-TTIN-2F with excellent charge collection properties. Mo ...[more]

PMID: 34223674

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Project description:Efficient and stable hole-transport material (HTM) is essential for enhancing the efficiency and stability of high-efficiency perovskite solar cells (PSCs). The commonly used HTMs such as spiro-OMeTAD need dopants to produce high efficiency, but those dopants degrade the perovskite film and cause instability. Therefore, the development of dopant-free N,N'-bicarbazole-based HTM is receiving huge attention for preparing stable, cost-effective, and efficient PSCs. Herein, we designed and proposed seven distinct small-molecule-based HTMs (B1-B7), which are synthesized and do not require dopants to fabricate efficient PSCs. To design this new series, we performed synergistic side-chain engineering on the synthetic reference molecule (B) by replacing two methylthio (-SCH3) terminal groups with a thiophene bridge and electron-withdrawing acceptor. The enhanced phase inversion geometry of the proposed molecules resulted in reduced energy gaps and better electrical, optical, and optoelectronic properties. Density functional theory (DFT) and time-dependent DFT simulations have been used to study the precise photo-physical and optoelectronic properties. We also looked into the effects of holes and electrons and the materials' structural and photovoltaic properties, including light harvesting energy, frontier molecular orbital, transition density matrix, density of states, electron density matrix, and natural population analysis. Electron density difference maps identify the interfacial charge transfer from the donor to the acceptor through the bridge, and natural population analysis measures the amount of charge on each portion of the donor, bridge, and acceptor, which most effectively represents the role of the end-capped moieties in facilitating charge transfer. Among these designed molecules, the B6 molecule has the greatest absorbance (λmax of 444.93 nm in dichloromethane solvent) and a substantially shorter optical band gap of 3.93 eV. Furthermore, the charge transfer analysis reveals superior charge transfer with improved intrinsic characteristics. Furthermore, according to the photovoltaic analysis, the designed (B1-B7) HTMs have the potential to provide better fill factor and open-circuit voltages, which will ultimately increase the power conversion efficiency (PCE) of PSCs. Therefore, we recommend these molecules for the next-generation PSCs.

Dataset Information

Dopant-Free Hole Transport Materials Afford Efficient and Stable Inorganic Perovskite Solar Cells and Modules.

Publications

Dopant-Free Hole Transport Materials Afford Efficient and Stable Inorganic Perovskite Solar Cells and Modules.

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