Designing Hole Transport Materials with High Hole Mobility and Outstanding Interface Properties for Perovskite Solar Cells

Organic–inorganic halide perovskite solar cells (PSCs) have attracted much attention due to their rapid increase in power conversion efficiencies (PCEs), and many efforts are devoted to further improving the PCEs. Designing highly efficient hole transport materials (HTMs) for PSCs may be one of the...

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Bibliographic Details
Published in:Chemphyschem 2020-08, Vol.21 (16), p.1866-1872
Main Authors: Jiang, Rui, Zhu, Rui, Li, Ze‐Sheng
Format: Article
Language:English
Subjects:
Circuits
Energy conversion efficiency
Energy levels
Hole mobility
hole transport materials
interface
Interfacial properties
Molecular orbitals
Nitrogen
perovskite
Perovskites
Photovoltaic cells
quantum chemical calculations
Quantum chemistry
Solar cells
Sulfur
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Summary:Organic–inorganic halide perovskite solar cells (PSCs) have attracted much attention due to their rapid increase in power conversion efficiencies (PCEs), and many efforts are devoted to further improving the PCEs. Designing highly efficient hole transport materials (HTMs) for PSCs may be one of the effective ways. Herein we theoretically designed three new HTMs (FDT−N, FDT−O, and FDT−S) by introducing a nitrogen‐phenyl group, an oxygen atom, and a sulfur atom into the spiro core of an experimentally synthesized HTM (FDT), respectively. And then we performed quantum chemical calculation to study their application potential. The results show that the devices with FDT−O and FDT−S instead of FDT may have higher open circuit voltages owing to their lower highest occupied molecular orbital (HOMO) energy levels. Moreover, FDT−S exhibits the best hole transport performance among the studied HTMs, which may be due to the significant HOMO‐HOMO overlap in the hole hopping path with the largest transfer integral. Furthermore, the results on interface properties indicate that introducing oxygen and sulfur atoms can enhance the MAPbI3/HTM interface interaction. The present work not only offers two promising HTMs (FDT−O and FDT−S) for PSCs but also provides theoretical help for subsequent research on HTMs. Better transport: Theoretical simulations show that the introduction of oxygen or sulfur atom instead of nitrogen‐phenyl into the spiro core of FDT has the potential to improve its photovoltaic properties.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.202000209