A DFT Study of the Structures and Photoelectric Properties of Benzodithiophene-Based Molecules by Replacing Sulfur with a Variety of Heteroatoms (O, N, P, Si, Se)

Chemistry

• Density Functional Theory 100%
• Heteroatom 100%
• Photoelectricity 100%
• Band Gap 66%
• Fluorescence Spectrum 66%
• Ionization Potential 66%
• Electron Affinity 66%
• Bond Length 33%
• Absorption Spectra 33%
• Dihedral Angle 33%
• Time-Dependent Density Functional Theory 33%
• Reorganization Energy 33%
• Oxygen Atom 33%
• Nitrogen Atom 33%
• Sulfur Atom 33%
• Frontier Orbital 33%
• Selenium Atom 33%
• Phosphorus Atom 33%
• Silicon Atom 33%