研究目的
To investigate the effect of electron-deficient π-bridge units on the properties of MeTPA-based HTMs and the photovoltaic performance of PSCs, and to present a useful model for screening superior electron-deficient π-bridge units to construct potential HTMs for PSC applications.
研究成果
The designed H2 to H4 molecules serve as promising HTM candidates for PSC applications, with H3 showing the highest hole mobility. The study provides useful information on controlling the condensed-ring π-bridged units in MeTPA-based HTMs to obtain excellent HTMs for PSC applications.
研究不足
The study focuses on theoretical calculations and simulations, which may not fully capture the practical performance of HTMs in real PSC devices. Experimental validation is needed to confirm the theoretical predictions.
1：Experimental Design and Method Selection:
The study employed density functional theory (DFT) and time-dependent DFT (TD-DFT) to investigate the properties of designed HTMs, including geometric structures, frontier molecular orbitals, and reorganization energies. Optical properties were calculated using TD-DFT.
2：Sample Selection and Data Sources:
A class of simple MeTPA-based HTMs (H1-H4) with different π-bridged electron-deficient units were designed.
3：List of Experimental Equipment and Materials:
Gaussian09 program for DFT and TD-DFT calculations, ADF program for electronic coupling calculations.
4：Experimental Procedures and Operational Workflow:
Geometric structures were optimized using B3P86 at 6-31G(d) levels. Optical absorptions were simulated by TD-DFT with the BMK/6-31G(d) levels in tetrahydrofuran solution.
5：Data Analysis Methods:
The electron coupling and hole mobility were predicted based on first-principle calculations combined with Marcus theory.
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