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

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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Bibliographic Details
Main Authors: Caryne Isabelle Lekeufack Alongamo, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, Fritzgerald Kogge Bine, Julius Numbonui Ghogomu
Format: Article
Language:English
Published: Wiley 2022-01-01
Series:Journal of Chemistry
Online Access:http://dx.doi.org/10.1155/2022/1802826
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