Meta‐Stable Molecular Configuration Enables Thermally Stable and Solution Processable Organic Charge Transporting Materials

Liu, Tian; Sun, Kuangshi; Shen, Wei; He, Rongxing; Li, Ming

doi:10.1002/adfm.202000729

Cited by 4 publications

(2 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Obviously, the π-extended modification enhances the thermal stability of the material crystals because the π-extended-modified NDI-ID derivatives have higher phase transition temperatures. The reason for this phenomenon is that the π-extended modification enhances remarkably the intermolecular hydrogen bonds and the intermolecular van der Waals weak interactions in electron-transporting materials …”

Section: Results and Discussionmentioning

confidence: 99%

“…The reason for this phenomenon is that the πextended modification enhances remarkably the intermolecular hydrogen bonds and the intermolecular van der Waals weak interactions in electron-transporting materials. 52 The solubility of electron-transporting materials can be characterized by the solvation free energy, ΔG solv = G sol − G gas , where G sol and G gas refer to Gibbs free energies in the dichlorobenzene solution and the gas phase, respectively. 30 The more negative ΔG solv value means better solubility of electron-transporting materials.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Regulating Interfacial Coupling and Electron Transport for Efficient Electron-Transporting Materials

et al. 2021

Self Cite

View full text Add to dashboard Cite

Herein, naphthalimide derivative NDI-ID, a promising organic electron-transporting material (ETM), is used as a model molecular skeleton to investigate how the electron transport of organic ETMs and the interfacial coupling between organic ETM and perovskite are regulated by intermolecular van der Waals interactions. As shown in our computations, the van der Waals interactions between ETM and perovskite are strengthened considerably by the π-extended modification of naphthalimide derivatives, enhancing the ETM− perovskite interfacial coupling and thus accelerating electron extraction and transfer from perovskites to ETMs by coupling of lead p-orbitals in perovskites with π-conjugated antibonding orbitals of ETMs. Meanwhile, the ETM intermolecular π−π interactions are also significantly enhanced, which stabilizes the face-to-face π−π stacking between ETM molecules. The enhancement of the ETM intermolecular π−π interactions and the ETM−perovskite interfacial coupling improve remarkably the performance of ETMs. Modified naphthalimide derivative, NF2X-ID, has a very high electron mobility of 0.386 cm 2 V −1 s −1 , about 2 orders of magnitude larger than 0.00614 cm 2 V −1 s −1 of NDI-ID. The present work provides theoretical guidance for the design of ETMs with excellent performance.

show abstract

Section: Results and Discussionmentioning

confidence: 99%

Section: ■ Computational Detailsmentioning

confidence: 99%

Regulating Interfacial Coupling and Electron Transport for Efficient Electron-Transporting Materials

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

Improvement of Perovskite Solar Cells Efficiency by Management of the Electron Withdrawing Groups in Hole Transport Materials: Theoretical Calculation and Experimental Verification

Qi,

Wang,

Zeng

et al. 2024

Small

View full text Add to dashboard Cite

Management of functional groups in hole transporting materials (HTMs) is a feasible strategy to improve perovskite solar cells (PSCs) efficiency. Therefore, starting from the carbazole–diphenylamine‐based JY7 molecule, JY8 and JY9 molecules are incorporated into the different electron‐withdrawing groups of fluorine and cyano groups on the side chains. The theoretical results reveal that the introduction of electron‐withdrawing groups of JY8 and JY9 can improve these highest occupied molecular orbital (HOMO) energy levels, intermolecular stacking arrangements, and stronger interface adsorption on the perovskite. Especially, the results of molecular dynamics (MD) indicate that the fluorinated JY8 molecule can yield a preferred surface orientation, which exhibits stronger interface adsorption on the perovskite. To validate the computational model, the JY7‐JY9 are synthesized and assembled into PSC devices. Experimental results confirm that the HTMs of JY8 exhibit outstanding performance, such as high hole mobility, low defect density, and efficient hole extraction. Consequently, the PSC devices based on JY8 achieve a higher PCE than those of JY7 and JY9. This work highlights the management of the electron‐withdrawing groups in HTMs to realize the goal of designing HTMs for the improvement of PSC efficiency.

show abstract

Methoxy management of side chains on the carbazole-diphenylamine derivatives based hole transport materials for perovskite solar cells: A theoretical design and experimental research

Wang

Chen

et al. 2023

Applied Surface Science

View full text Add to dashboard Cite

Meta‐Stable Molecular Configuration Enables Thermally Stable and Solution Processable Organic Charge Transporting Materials

Cited by 4 publications

References 53 publications

Regulating Interfacial Coupling and Electron Transport for Efficient Electron-Transporting Materials

Regulating Interfacial Coupling and Electron Transport for Efficient Electron-Transporting Materials

Improvement of Perovskite Solar Cells Efficiency by Management of the Electron Withdrawing Groups in Hole Transport Materials: Theoretical Calculation and Experimental Verification

Methoxy management of side chains on the carbazole-diphenylamine derivatives based hole transport materials for perovskite solar cells: A theoretical design and experimental research

Contact Info

Product

Resources

About