A DFT and TD-DFT study on emodin and purpurin and their functionalized molecules to produce promising organic semiconductor materials
Density functional theory (DFT) computations were done to explore the optical and electronic properties of two conjugated molecules, emodin and purpurin, as potential organic semi-conductors. The molecules were functionalized to explore the impact of functionalization on the electronic and optical p...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2022-07-01
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| Series: | Journal of King Saud University: Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1018364722002981 |