Structural, Electronic, and Charge Transport Properties of New Materials based on 2-(5-Mercapto-1,3,4-Oxadiazol-2-yl) Phenol for Organic Solar Cells and Light Emitting Diodes by DFT and TD-DFT
This work reports on the density functional theory (DFT) and its time-dependent extension (TD-DFT) study of the structural, electronic, and charge transport properties of 2-(5-mercapto-1,3,4-oxadiazol-2-yl) phenol (MODP) and some of its transition M2+ complexes (M = Fe, Co, Cu, Ni, Zn, Pd, Pt). Reor...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2022-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2022/1802826 |
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