Theoretical study on electronic structures, spectra, and charge transporting properties of two Pt(II) complexes with triazenido ligands

Wang, X.; Wang, L.; Li, J.; Zhang, J.

doi:10.1134/s1070363216120458

Cited by 1 publication

(2 citation statements)

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“…V represents the orbital coupling of neighboring molecules [24]. Dimers comprising monomers were constructed from the optimized geometries of the individual monomers using the B97-3c method.…”

Section: Computational Detailsmentioning

confidence: 99%

“…It is clear from Figure 1 that MODP is a heterocyclic compound with promising push-pull potentials necessary for charge transport and photovoltaic properties of interest in OLEDs and OSCs. In addition to the metal ions that have been investigated experimentally in conjunction with MODP, Pd(II) and Pt(II) metal ions are also studied herein, since several works have shown that complexes bearing these ions are good materials for OLEDs [23,24].…”

Section: Introductionmentioning

confidence: 99%

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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

Alongamo

Tasheh

Nkungli

et al. 2022

Journal of Chemistry

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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.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%