TY - JOUR
T1 - Molecular design of porphyrin dyes for dye sensitized solar cells
T2 - A quantitative structure property relationship study
AU - Madugula, Sita Sirisha
AU - Yarasi, Soujanya
N1 - Publisher Copyright:
© 2017 Wiley Periodicals, Inc.
PY - 2017/7/18
Y1 - 2017/7/18
N2 - 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, Voc (open-circuit voltage), or Jsc (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; Voc and Jsc 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.
AB - 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, Voc (open-circuit voltage), or Jsc (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; Voc and Jsc 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.
KW - descriptors
KW - dye sensitized solar cell
KW - Porphyrin sensitizers
KW - quantitative structure-property relationship
KW - Voc and Jsc
UR - http://www.scopus.com/inward/record.url?scp=85018658052&partnerID=8YFLogxK
U2 - 10.1002/qua.25385
DO - 10.1002/qua.25385
M3 - Article
AN - SCOPUS:85018658052
SN - 0020-7608
VL - 117
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 14
M1 - e25385
ER -