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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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DOI

10.1007/s10822-016-9995-z

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1432-2234

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Organic sensitizers with modified dithiophen2yl

Authors: Supawadee Namuangruk Jittima Meeprasert Siriporn Jungsuttiwong Vinich Promarak Nawee Kungwan
Publish Date: 2014/07/23
Volume: 133, Issue: 9, Pages: 1534-
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Abstract

A new series of organic donor–π–acceptor D–π–A dyes namely B1–6 with modification of donor groups by introducing thiophene as D and fluoreneconnected carbazole on top of thiophene as 2D–D in phenylamine moieties and with elongation of πspacer unit of thiophene 1–3 units in the πspacer were molecularly designed by using density functional theory DFT and timedependent DFT The nature of intramolecular charge transfer of all dyes was elucidated by means of frontier molecular orbital analysis electronic structures and absorption spectra to provide their potential use for dyesensitized solar cells DSSCs The structural results show that the 2D–D–π–A dyes have a nonplanar structure on the D–D moiety that may suppress the aggregation of dye and yet maintain the conjugation in the whole D–π–A moiety The systematically elongating πspacer of B4–6 dyes with increasing number of thiophene group and the introducing 2D into D–π–A dyes give the redshift on absorption peak and broaden the absorption range which are in excellent agreement with available experiment Thus this redshift improves their overall lightharvesting efficiency LHE better than the B1–3 dyes Among the six dyes B6 would have the best performance because it has the highest predicted LHE at the maximum absorption wavelength λ max and the suitable driving force ΔG inject of the electron injection from the excited state of dyes to the conduction band of TiO2 The prototype of DSSCs performance of selected dyes was further simulated using the chemisorption of dyes onto the TiO238 cluster to reveal the nature of the electron injection mechanism This current work is expected to assist in the molecular design of new metalfree organic dyes for use in DSSCs yielding highly efficient performanceThe authors wish to thank Chiang Mai University and the National Research Council of Thailand for financial support and the Ministry of Energy for a grant to purchase computer hardwares The computer facility at the Nanoscale Simulation Laboratory in the National Nanotechnology Center NANOTEC Pathumthani and at the Department of Chemistry Faculty of Science Chiang Mai University and Chiang Mai Thailand are also acknowledged

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