Research on renewable energy has become one of the most important issues of global energy policy due to the growth of energy consumption and limited fossil energy resources. Emerging research topics and pre-industrial technology in solar cells lead us to understand the basic electron transfer mechanism as well as material properties for two different type of solar cells viz. polymer solar cells (PSC) and dye-sensitized solar cells (DSSC). In silico studies like quantitative structure-property relation (QSPR) analysis combined with state of the art quantum chemical analysis like first principal density functional theories (DFT) employed to understand the basic electron transfer mechanism as well as material properties of a huge number of donors for polymer solar cells (PSC) and arylamine organic dyes act as dye-sensitizers from diverse chemical classes for the DSSCs. The QSPR analysis employed for virtual screening of the fullerene-based acceptor systems for PSCs and for designing of dyes for DSSCs. Twelve lead Fullerene derivatives (FDs) had shown promising power conversion efficiency (PCE) values as PSC acceptors through the screening of 169 FDs employing developed QSPR model. In case of DSSCs, the excited state properties and electron transfer rate between dye and TiO2 metal oxide under the influence of solar excitation had been investigated using state of the art DFT for designed dyes. The combined computational techniques yielded 7 promising lead dyes each for tetrahydroquinoline, N,N′-dialkylaniline and indoline, respectively with significant (130%, 183% and 46%) increment in predicted %PCE comparing with the existing dye with highest experimental %PCE value with maintained required electrochemical parameters. The identified properties and structural fragments through in silico approaches are particularly valuable for guiding future synthetic efforts for development of solar cells with improved PCE. The primary significance of this research is that the PCE prediction requires considerably less time and uses less resource than traditional experimental process. Therefore, the combined techniques can accelerate the designing of new solar cells with improved PCE than existing solar cell.

Integrated in silico approaches to design power conversion efficient solar cells: Renewable energy for future

254th National Meeting (2017)

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