Computational screening of functionalized porphyrins for dye sensitized solar cells

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.

The poster has been presented at the QuantumHagen conference.