25-27 November 2015
National Centre for Synchrotron Science
Australia/Melbourne timezone

Altering the UV-Vis spectra of photoactive molecules using small fragments

27 Nov 2015, 13:30
45m
National Centre for Synchrotron Science

National Centre for Synchrotron Science

Australian Synchrotron 800 Blackburn Road Clayton VIC 3168
Board: EM-04
Poster Energy Materials Poster Session 2

Speaker

Ms Qudsia Arooj (1Molecular Model Discovery Labortary, Department of Chemistry and Biotechnology, School of science, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Melbourne, Victoria 3122, Australia.)

Description

![Fig 1: The ZZX-OP dye derivatives with p-conjugated linkers and their simulated UV-Vis spectra][1] Qudsia Arooj1, Feng Wang1*, Zonghao Liu2, Zhixin Zhao2, Yi-Bing Cheng3 The energy provided by the sun in one hour is larger than the energy consumption globally each year thus it has been a challenge to convert solar energy to electricity cost-effectively in organic dye sensitized solar cells (DSSC). In recent years photoactive molecules such as the most recently available zzx-op dyes have gained attention due to their potential to construct high efficiency tandem cells with conventional n-DSSCs. A number of high performing p-type push and pull dyes, i.e., zzx-op dyes which consist of a perylenemonoimide (PMID) as an electron acceptor (A) and a di(p-carboxyphenyl)amine (DCPA) as an electron donor (D) and a pi-conjugated linker for the D-pi-A dyes are recently synthesized. In this presentation, we focus on the expansion of the UV-Vis spectra of these photoactive molecules through rationally change the pi-linkers through molecular modelling by combining their optimal combinations which best enhance the UV-Vis spectra of the new photoactive molecules (Fig. 1). Time-dependent Density functional theory (TD-DFT) simulation using DFT based PBE0/6-311G(d) model are employed to simulate the UV-Vis spectra. The results have shown in the improvement of the UV-Vis absorption and preliminary results will be presented. [1]: http://C:%5CUsers%5Cqarooj%5CDesktop
Keywords P-type, DSSC, NiO, PUSH PULL DYES

Primary author

Ms Qudsia Arooj (1Molecular Model Discovery Labortary, Department of Chemistry and Biotechnology, School of science, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Melbourne, Victoria 3122, Australia.)

Co-authors

Prof. Feng Wang (1Molecular Model Discovery Labortary, Department of Chemistry and Biotechnology, School of science, Faculty of Science, Engineering and Technology, Swinburne University of Technology, Melbourne, Victoria 3122, Australia.) Mr Yibing Cheng (3Department of Materials Engineering, Monash University, Melbourne, Victoria, 3800, Australia) Mr Zhixin Zhao (2Michael Grätzel Center for Mesoscopic Solar Cells, National Laboratory for Optoelectronics and College of Optoelectronic Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, P. R. China.) Mr zonghao liu (2Michael Grätzel Center for Mesoscopic Solar Cells, National Laboratory for Optoelectronics and College of Optoelectronic Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, P. R. China.)

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