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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). Reorganization energy, integral charge transfer, mobility, open circuit voltage, and electronic properties of these compounds have been calculated by employing the global hybrid functional PBE0 in conjunction with the Karlsruhe basis set def2-TZVP. Results show that MODP and its transition metal complexes are good electron donors for organic solar cells (OSC) owing to their relatively higher HOMO and LUMO energies compared to the prototypical (6, 6)-phenyl-C61-butyric acid methyl ester (PCBM). Energy gaps ranging between 2.502 and 4.455 eV, energy driving forces (∆EL-L) ranging between 2.08 and 2.44 eV, and large open circuit voltages (
 
 
 
 V
 
 
 OC
 
 
 
 ) ranging from 1.12 to 2.05 eV were obtained. The results also revealed that MODP and its Pd(II) and Pt(II) complexes could serve as ambipolar charge transport materials owing to their very small reorganization energies, integral charge transfers, high rate charge transfers, and mobilities. All studied molecules showed OSC donor and hole/electron transport characteristics required by organic light-emitting diodes (OLEDs). Based on these results, new ways for designing charge transport materials for OLEDs as well as donor materials in OSCs are proposed.