研究目的
To explore the relationship between π-bridge size and intermolecular packing for improving the hole mobility of hole transport materials in perovskite solar cells.
研究成果
The study demonstrates that introducing double bonds to thiophene-based hole transport materials can improve planarity and hole mobility, with Z26-3 showing the highest mobility due to effective face-to-face packing. The findings provide valuable insights for designing efficient hole transport materials for perovskite solar cells.
研究不足
The study is theoretical and relies on computational models, which may not fully capture all real-world conditions and interactions. The focus is on thiophene-based materials, limiting the generalizability to other types of hole transport materials.
1：Experimental Design and Method Selection:
Density functional theory (DFT) computations were performed on a series of Z26 derivatives (Z26-2, Z26-3, and Z26-4) to investigate the effect of π-bridge size and intermolecular packing on hole mobility.
2：Sample Selection and Data Sources:
The study focused on thiophene-based hole transport materials, specifically Z26 and its derivatives.
3：List of Experimental Equipment and Materials:
Gaussian 09 program for DFT computations, Polymorph module of the Materials Studio package for molecular crystal structure prediction.
4：Experimental Procedures and Operational Workflow:
Optimization of ground-state structures using BMK/6-31G (d,p) level, consideration of solvent effect with C-PCM model, prediction of molecular crystal structure, and calculation of charge transfer rate and hole mobility.
5：Data Analysis Methods:
Analysis of geometric structures, frontier molecular orbitals, reorganization energies, and hole mobilities using DFT and Marcus theory.
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