Citation: Xing-Xing Shen, Guang-Chao Han, Yuan-Ping Yi. Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells[J]. Chinese Chemical Letters, ;2016, 27(8): 1453-1463. doi: 10.1016/j.cclet.2016.05.030 shu

Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells

a.
Beijing National Laboratory for Molecular Sciences, CAS Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China
b.
University of Chinese Academy of Sciences, Beijing 100049, China

Corresponding author: Yuan-Ping Yi, materials.ypyi@iccas.ac.cn
Received Date: 3 May 2016
Revised Date: 24 May 2016
Accepted Date: 27 May 2016
Available Online: 4 August 2016

Figures(10)

This paper summarizes our recent works on theoretical modelling of molecular packing and electronic processes in small-molecule organic solar cells. Firstly, we used quantum-chemical calculations to illustrate exciton-dissociation and charge-recombination processes at the DTDCTB/C₆₀ interface and particularly emphasized the major role of hot charge-transfer states in the exciton-dissociation processes. Then, we systematically analyzed the influence of DTDCTB surfaces with different features on the vacuum vapor deposition growth and packing morphologies of C₆₀ via atomistic molecular dynamics simulations, and found that the formation of crystalline fullerene is the result of an integrated impact of stability, landscape, and molecular orientation of the substrate surfaces. Also, we investigated the impact of different film-processing conditions, such as solvent evaporation rates and thermal annealing, on molecular packing configurations in a neat small-molecule donor material, DPP(TBFu)₂, and discussed the correlation between charge mobility and molecular packing via atomistic simulations in combination with electronic-structure calculations and kinetic Monte Carlo simulations.
- Molecular packing,
- Molecular self-assembly,
- Photo-induced charge transfer,
- Hot charge transfer state,
- Charge transport,
- Organic photovoltaics
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沈阳化工大学材料科学与工程学院沈阳 110142