Theoretical Insights into Ultrafast Separation of Photogenerated Charges in a Push-Pull Polarized Molecular Triad.

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Tác giả: Joanna Jankowska, Mikołaj Martyka, Kamil Szychta

Ngôn ngữ: eng

Ký hiệu phân loại: 796.068 Facilities

Thông tin xuất bản: Germany : Chemphyschem : a European journal of chemical physics and physical chemistry , 2025

Mô tả vật lý:

Bộ sưu tập: NCBI

ID: 159576

Herein, we propose a purely-organic donor-acceptor (D-A) molecular triad, with a light-absorbing polarized molecular wire (PMW) used as a central linkage, as a proof of concept for the possible future applications of the D-PMW-A arrangement in molecular photovoltaics. This work builds upon our earlier study on the PMW unit itself, which proved to be highly promising for the ultrafast photogeneration of free charge carriers. Quantum-chemical calculations performed for the D-PMW-A triad at a semi-empirical level of theory reveal a large electric dipole moment of the system, and show strong charge-transfer (CT) character of its lowest-energy excited electronic states, including the
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