Herein, some novel metal-free 1,3,4-oxadiazole compounds O1–O7 were evaluated for their photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to determine if they can serve as metal-free organic dyes in the use of dye-sensitized solar cells (DSSCs). To understand the trends in the relative efficiencies of the investigated compounds as dyes in DSSCs, their electron contributions, hole contributions, and electron–hole overlaps for each respective atom and fragment within the molecule were analyzed with a particular focus on the electron densities on the anchoring segments. As transition density matrices (TDM) provide details about the departure of each electron from its corresponding hole during excitations, which results in charge transfer (CT), the charge separation distance (Δr) between the electron and its corresponding hole was studied, in addition to the degree of electron–hole overlap (Λ). The latter, single-point excitation energy of each electron, the percentage electron contribution to the anchoring segments of each compound, the incident-photon-conversion-efficiency (IPCE), charge recombination, light harvesting efficiency (LHE), electron injection (Φinj), and charge collection efficiency (ncollect) were then compared to Δr to determine whether the expected relationships hold. Moreover, parameters such as diffusion constant (Dπ) and electron lifetime (t), amongst others, were also used to describe electron excitation processes. Since IPCE is the key parameter in determining the efficiency, O3 was found to be the best dye due to its highest value.
Blue emissions in organic light-emitting diodes (OLEDs) are essential for their application in solid-state lighting and full-colour flat panel displays. On the other hand, high-power blue emitters are still uncommon, especially those that can achieve the Commission Internationale de l’Eclairage (CIE, X, Y) coordinates of (0.14, 0.08) in the National Television System Committee (NTSC) blue standard and have high external quantum efficiencies (EQE) of more than 5% because their molecular design presents an enormous challenge. Therefore, creating effective, stable, pure, and deep blue fluorescent materials is vital. Here, it is addressed how useful blue fluorescent Zn (II) complexes are for making organic light-emitting diodes (OLEDs). Utilizing Zn (II) complexes is appealing because of their favourable luminous characteristics, acceptance and mobility, and affordability. This mini-review article aims to provide an overview of Zn (II) complexes that emit blue fluorescent light and have been reported since 2018, while highlighting the unique qualities that make them appropriate OLED materials.
This study describes the synthesis, theoretical investigations, and photocatalytic degradational properties of a new (pyrazine)(meso-tetrakis(4-tert-methoxyphenyl)-porphyrinato)-cadmium (II) ([Cd(TMPP)-Pyz] complex (1). The new penta-coordinated CdII porphyrin complex (1) was characterized by various spectroscopic techniques, including FT-IR, NMR, UV-visible absorption, fluorescence emission, and singlet oxygen, while its molecular structure was studied using single crystal X-ray diffraction. The UV–Vis spectroscopic study highlighted the redshift of the absorption bands after the insertion of the Cd(II) metal ion into the TMPP ring. The co-coordination of the pyrazine axial ligand enhanced this effect. A fluorescence emission spectroscopic study showed a significant blueshift in the Q bands, accompanied by a decrease in the fluorescence emission intensity and quantum yields of Φf = 0.084, Φf = 0.06 and Φf = 0.03 for H2-TMPP free-base porphyrin, [Cd(TMPP)] and [Cd(TMPP)(Pyz)] (1) respectively. Singlet oxygen revealed that the H2-TMPP porphyrin produced the most efficient singlet oxygen quantum yield of (ΦΔ = 0.73) compared to [CdTMPP] (ΦΔ = 0.57) and [Cd(TMPP)(Pyz)] (1) (ΦΔ = 0.13). In the crystal lattice, the [Cd(TMPP)Pyz]) was stabilized through non-covalent intermolecular interactions (NCI), such as the hydrogen bonds C-H···N and C-H···Cg. Additionally, crystal explorer software was then utilized to measure the quantitative analysis of the intermolecular interactions in the unit cell of the crystal structure and established that the C-H···π interaction dominated. The Natural bond orbital (NBO) analysis revealed that each molecule is stabilized by hyperconjugation and charge delocalization. As a photocatalyst, the coordination complex 1 showed excellent photocatalytic activity toward the degradation of Levafix Blue CA reactive dye (i.e., dye photo-degradation of 80%).
Herein, some novel metal-free 1,3,4-oxadiazole compounds O1-O7 were evaluated for Photovoltaic properties using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations to determine if they can serve as metal-free organic dyes for the use of dye-sensitized solar cells (DSSCs). To understand the trends in the relative efficiencies of the investigated compounds as dyes in DSSCs, their electron contributions, hole contributions, and electron-hole overlaps for each respective atom and fragment within the molecule were analyzed with a particular focus on the electron densities on the anchoring segments. As transition density matrices (TDM) provide details for the departure of each electron from its corresponding hole during excitations, which results in charge transfer (CT), the charge separation distance (Δr) between the electron and its corresponding hole was studied as well as the degree of electron-hole overlap (Ʌ). The latter, single-point excitation energy of each electron, the percentage electron contribution to the anchoring segments of each compound, the incident-photon-conversion-efficiency (IPCE), charge recombination, light harvesting efficiency (LHE) electron injection (Φinj) and charge collection efficiency (ncollect) were then compared to Δr to determine whether the expected relationships hold. Moreover, parameters such as diffusion constant (Dπ) and electron lifetime (t), amongst others, were also used to describe electron excitation processes. Since IPCE is the key parameter in determining the efficiency, O3 was found to be the best dye due to its highest value.
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