Modulation of intermolecular interactions in hole transporting materials for improvement of perovskite solar cell efficiency: a strategy of trifluoromethoxy isomerization

Qi, Jiayi; Wang, Ruiqin; Chen, Xin; Wu, Fei; Shen, Wei; Li, Ming; He, Rongxing; Liu, Xiaorui

doi:10.1039/d3ta06179e

Cited by 8 publications

(2 citation statements)

References 54 publications

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“…29 Additionally, detailed information regarding the calculations of charge transfer integral (v), charge transfer rate (k), and hole mobility (μ h ) has been reported in our previous work. 30 2.2. Material Synthesis and Device Fabrication.…”

Section: Methodsmentioning

confidence: 99%

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Management of the π-Conjugated System in Carbazole–Diphenylamine Derivative-Based Hole-Transporting Materials for Perovskite Solar Cells: Theoretical Simulation and Experimental Research

Qi,

Wu,

Wang

et al. 2024

J. Phys. Chem. C

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Molecular design of hole transport materials (HTMs) is an important approach to improving the performance of perovskite solar cells (PSCs). In this work, starting from carbazole−diphenylamine derivatives, three HTMs, CY3−CY5, are designed to modulate the performance of HTMs by means of the introduction of different conjugation groups on the side chains. The theoretical simulation results indicate that the designed HTMs CY3−CY5 exhibit stable molecular structures, suitable frontier molecular orbital energy levels, and negative solvation free energies. Compared with CY3 and CY4, CY5 exhibits higher hole mobility due to its stronger orbital coupling. At the same time, CY5 in PSC applications can yield a stronger interfacial adsorption on the perovskite film. The experimental results provide important conditions for verifying the reliability of the theoretical model. Therefore, the optimized PSC devices based on CY5 achieve a significant power conversion efficiency (22.01%), which is better than the PSCs based on CY3 (21.28%) and CY4 (19.62%) under the same conditions. By combining theoretical calculations and experimental exploration, the feasibility of obtaining potential HTMs by means of π-conjugate extension to modulate the intermolecular orbital coupling and the interaction on the perovskite surface to improve the efficiency of PSCs are confirmed.

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Section: Methodsmentioning

confidence: 99%

“…Molecular dynamics simulations were conducted using the Gromacs program . Additionally, detailed information regarding the calculations of charge transfer integral ( v ), charge transfer rate ( k ), and hole mobility (μ h ) has been reported in our previous work …”

Section: Methodsmentioning

confidence: 99%

Management of the π-Conjugated System in Carbazole–Diphenylamine Derivative-Based Hole-Transporting Materials for Perovskite Solar Cells: Theoretical Simulation and Experimental Research

Qi,

Wu,

Wang

et al. 2024

J. Phys. Chem. C

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Regulation of Intermolecular and Interfacial Interactions by Functionalization of Substituent Groups in Hole Transport Materials for Perovskite Solar Cells: A Density Functional Theory and Experimental Study

Wang,

Qi,

Chen

et al. 2024

Solar RRL

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Developing potential hole transport materials (HTMs) is an effective approach to reduce carrier nonradiative recombination and improve the efficiency of perovskite solar cells (PSCs). To investigate the intermolecular and interfacial interactions of HTMs in PSC devices, two molecules (RQ7 and RQ8) with substituent group functionalization are designed by isomerizing ‐F and ‐SMe in the para‐ and ortho‐positions on the side chain of carbazole diphenylamine‐based HTMs. Theoretical simulations indicate that the functionalization of substituent groups in HTMs alters their dipole moments and electronic structures, as well as their intermolecular interactions, hole transport capabilities, and interfacial interactions at the HTMs/perovskite interface. Experimental results show that RQ8 exhibited higher hole mobility, better film‐forming ability, and reduced electron‐hole recombination, resulting in RQ8‐based PSC devices achieving a higher power conversion efficiency than those based on RQ7. Herein, it is demonstrated that isomerous functionalization of substituent groups in carbazole diphenylamine‐based HTMs is a feasible strategy for controlling and regulating the intermolecular and interfacial interactions of HTMs in PSC applications.

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End-group modification in a fluorene-terminated efficient hole transport materials for organic and perovskite solar cells

Anwar,

Sharafat,

Ans

et al. 2024

Opt Quant Electron

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Modulation of intermolecular interactions in hole transporting materials for improvement of perovskite solar cell efficiency: a strategy of trifluoromethoxy isomerization

Abstract: Rational design of hole transport materials (HTMs) can significantly enhance the performance of perovskite solar cells (PSCs). In this work, in order to provide a strategy of molecular design, three...

Cited by 8 publications

References 54 publications

Management of the π-Conjugated System in Carbazole–Diphenylamine Derivative-Based Hole-Transporting Materials for Perovskite Solar Cells: Theoretical Simulation and Experimental Research

Management of the π-Conjugated System in Carbazole–Diphenylamine Derivative-Based Hole-Transporting Materials for Perovskite Solar Cells: Theoretical Simulation and Experimental Research

Regulation of Intermolecular and Interfacial Interactions by Functionalization of Substituent Groups in Hole Transport Materials for Perovskite Solar Cells: A Density Functional Theory and Experimental Study

End-group modification in a fluorene-terminated efficient hole transport materials for organic and perovskite solar cells

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