[9p-M136-1~7] 12.3 Functional Materials and Novel Devices

▲ [9p-M136-1] Computational Molecular Design of NIR Dyes with Varying Anchoring Groups for Dye-Sensitized Solar Cells

〇SHYAM SUDHIR PANDEY¹, Ajendra Kumar Vats¹, Anusha Pradhan¹, Shuzi Hayase¹ (1.Graduate School of LSSE, Kyutech)

Keywords:Molecular design, NIR dyes, Dye-sensitized solar cells

Sensitizing dyes are one of the most important components of dye-sensitized solar cells (DSSCs) being photon harvester. Quantitative photon harvesting by potential sensitizers of state-of-art DSSCs developed so far in visible wavelength region and photoconversion efficiency (PCE) >12 % offers a logical hope for the development of novel NIR dyes aiming towards further improvement in the efficiency. An optimal sensitizer must fulfil certain criteria like, presence of a suitable anchoring group, energy band matching as well as good electronic coupling between photoexcited dye molecules and wide gap semiconductor. Nature of the anchoring group not controls the electron injection but also responsible for providing stability to DSSCs, In order to accelerate the development novel sensitizers and save the precious time synthetic chemists, quantum chemical (QC) calculations have emerged as one of the potential tools in the recent past. In this work, efforts have been directed towards the design of novel NIR dyes bearing different anchoring groups and predict their suitability as sensitizers in terms of their energetics and spectral behavior.