MATEC Web Conf.
Volume 88, 20172016 International Conference on Biomaterials, Nanomaterials and Composite Materials (CBNCM 2016)
|Number of page(s)||5|
|Section||Chapter 3: Physical Properties of Materials|
|Published online||09 December 2016|
The Adsorption Geometry and Electronic Structure of Organic Dye Molecule on TiO2(101) Surface from First Principles Calculations
College of Science, China University of Petroleum (East China), Qingdao 266580, Shandong Province, China
a Corresponding author: email@example.com
Using density functional theory (DFT), we have investigated the structural and electronic properties of dye-sensitized solar cells (DSSCs) comprised of I-doped anatase TiO2(101) surface sensitized with NKX-2554 dye. The calculation results indicate that the cyanoacrylic acid anchoring group in NKX-2554 has a strong binding to the TiO2(101) surface. The dissociative and bidentate bridging type was found to be the most favorable adsorption configuration. On the other hand, the incorporations of I dopant can reduce the band gap of TiO2 photoanode and improve the of NKX-2554 dye, which can improve the visible-light absorption of anatase TiO2 and can also facilitate the electron injection from the dye molecule to the TiO2 substrate. As a result, the I doping can significantly enhance the incident photon-to-current conversion efficiency (IPCE) of DSSCs.
© The Authors, published by EDP Sciences, 2017
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