Development of efficient solar cells using combination of QSPR and DFT approaches
- Jackson State Univ., Jackson, MS (United States)
The awarded research project aimed to design and determine the effective organic dye-sensitizers from the ensemble of chromophores for the dye-sensitized solar cell (DSSC) and fullerene-derivatives (FDs) as acceptor for polymer solar cell (PSC) followed by explore the electron transfer mechanism using the combined quantitative structure-property relationship (QSPR) analysis in conjunction with density functional theory (DFT) and time-dependent DFT (TDDFT)-based calculations. Based on our proposal we have employed different in silico approaches to design photo-efficient organic dye-sensitizers for DSSCs and FDs as acceptor for PSCs with exhaustive screening methodology.
- Research Organization:
- Jackson State Univ., Jackson, MS (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- SC0018322
- OSTI ID:
- 1785077
- Country of Publication:
- United States
- Language:
- English
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