In spite of moderate power conversion efficiency (PCE) of dye sensitized solar cells (DSSCs) comparing with silicon based solar cells, former one accepted by the researcher in this field very well due to the flexibility in fabrication and environmental-friendliness. In DSSCs, a photosensitizer (dye), adsorbed on the mesoporous semiconductor surface (here TiO2), which is responsible for capturing the sunlight. In the presented work, we have employed a series of computational study to design new and higher power conversion efficient photosensitizer than the existing DSSCs. The quantitative structure-property relation (QSPR) approach, quantum-chemical and first principles density functional theories (DFT) were combined to understand the basic electron transfer mechanism as well as material properties of a huge number of arylamine organic dyes acting as dye-sensitizers from diverse chemical classes for the DSSCs. We developed QSPR models for eleven diverse chemical classes to link the quantitative relationship between the overall power conversion efficiency (PCE) and computed quantum as well as structural descriptors for the studied arylamine derivatives. Identified properties and structural fragments derived from QSPR employed to design the new dye-sensitizer with higher PCE. We have employed first principle approach with Perdew-Burke-Ernzerhof (PBE) functional in conjunction with on-site Coulomb interactions corrections to get atomistic insight of the interface of newly designed photosensitizers/TiO2. Computed partial density of state and band gaps are used to evaluate the newly designed photosensitizers. Therefore, the combined techniques can accelerate the design of new dye sensitizers with higher PCE for DSSCs.

Design and insight into the electronic structure of power conversion efficient arylamine organic dyes for dye-sensitized solar cells (DSSCs): In silico approaches

254th National Meeting (2017)

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