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Molecular design of porphyrin dyes for dye sensitized solar cells: A quantitative structure property relationship study
Author(s) -
Madugula Sita Sirisha,
Yarasi Soujanya
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25385
Subject(s) - porphyrin , dye sensitized solar cell , photovoltaic system , energy conversion efficiency , solar cell , open circuit voltage , short circuit , molecular engineering , absorption (acoustics) , density functional theory , homo/lumo , chemistry , materials science , photochemistry , chemical physics , molecule , optoelectronics , computational chemistry , nanotechnology , voltage , electrolyte , organic chemistry , physics , ecology , electrode , quantum mechanics , composite material , biology
Porphyrins dyes are known as promising sensitizers for dye sensitized solar cell (DSC) devices because of their intrinsic features with maximum reported light‐to‐electricity conversion efficiency of about 12%. Our objective in this study is to rationally design new porphyin sensitizers with enhanced photovoltaic (PV) properties, V oc (open‐circuit voltage), or J sc (short‐circuit current density) for DSC applications. We have used quantitative structure‐property relationship technique following a heuristic approach to build a structure‐property (PV) relationship on a dataset of 45 experimentally reported push‐pull Zn‐porphyrin based sensitizers. The model is further used to predict PV properties; V oc and J sc of 71 new structures. The model includes a unique combination of constitutional, topological, and electrostatic descriptors along with the widely used quantum chemical descriptors to establish a structure‐property relationship. The results furnished guide‐in principles in identifying 8 structures as potential candidates based on their frontier molecular orbital energies, absorption in visible‐near IR region (extending up to 900 nm), reorganization energies, in addition to favorable PV properties. In conclusion, the study has demonstrated how a subtle variation in porphyrin structure particularly of the auxiliary groups can be used to modulate their PV properties.