What is it about?
Theoretical analysis of novel metal-free organic compounds, evaluated for their photovoltaic properties using density functional theory (DFT).
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Why is it important?
The primary objective was to explore the trends in the relative efficiencies of the compounds studied as dyes in DSSCs. The electron contributions, hole contributions, and electron–hole overlaps for each atom and molecular fragment were analyzed, with particular emphasis on the electron densities in the anchoring segments.
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This page is a summary of: A Theoretical Evaluation of the Efficiencies of Metal-Free 1,3,4-Oxadiazole Dye-Sensitized Solar Cells: Insights from Electron–Hole Separation Distance Analysis, Energies, July 2022, MDPI AG,
DOI: 10.3390/en15134913.
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