Photovoltaic and Optical Characterization of Organic Heterocyclic 6,6′‐Dibromoindigotin Crystal Under Changing Solvent Polarity by DFT Analysis
Abrar U. Hassan,
Sajjad H. Sumrra,
Yuchuan Li
Abstract:The photovoltaic and optical properties of 6,6′‐dibromoindigotin (DBI) crystal under changing solvent polarity are investigated through DFT analysis. It includes geometry optimization, global reactivity, UV–vis analysis, open circuit voltage (Voc), FMOs, and NBO analysis. The highest HOMO‐LUMO gap (Egap) value is found for the gaseous phase (1.82 eV), while the lowest Egap is found for dichloro methane (1.64 eV), and intermediate values with the other solvents. The molecule has a high IP of 2.48 eV, low EA of … Show more
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