Computational screening of functionalized porphyrins for dye sensitized solar cells

<p>An efficient dye sensitized solar cell (DSSC) is one possible solution to meet the world’s rapidly increasing energy demands and associated climate challenges. This requires inexpensive and stable dyes with well-positioned frontier energy levels for maximal solar absorption, efficient charge separation, and high output voltage. Here we demonstrate an extensive computational screening of 5000+ porphyrins systematically functionalized with electron donating side groups and electron accepting anchoring groups. The trends in frontier energy levels versus side groups are analyzed and a no-loss DSSC level alignment quality is estimated. All frontier energy levels, gaps and level alignment quality values are stored in a database publicly available.</p> <p>The poster has been presented at the QuantumHagen conference.