DFT/TD-semiempirical study on the structural and electronic properties and absorption spectra of supramolecular fullerene-porphyrine-metalloporphyrine triads based dye-sensitized solar cells

Tunable Three-Dimensional Nanostructured Conductive Polymer Hydrogels for Energy-Storage Applications

“…Nanomaterials with a unique structural stability have important research implications for enhancing the capacitive properties of conductive hydrogels, − and the application of structurally related properties involving such materials requires scalable and efficient morphologically tunable synthesis methods. − In recent years, disc-shaped phthalocyanine molecules have been coupled to various metal elements that can be used as dopants and can self-assemble into highly oriented and predictable features. − They showed the morphological control of polypyrrole (PPy) hydrogels, and promoted synergistic effects to enhance both the mechanical and electrical properties. Li and co-workers used copper­(II) phthalocyanine tetrasulfonate salts as a cross-linking agent to prepare a tunable 3D nanostructured PPy hydrogel framework that was used for Li-ion battery electrodes .…”

Synergistic end-capped engineering on non-fused thiophene ring-based acceptors to enhance the photovoltaic properties of organic solar cells

“…The λ max values of the 4TR molecule for these four functionals are 695, 497, 642, and 478 nm, respectively. The absorbance of the 4TR molecule was also estimated using the ZINDO/S method (one of the best methods for transition energy states, which is also a very effective and low-cost method 49 ), and the observed λ max of this method for the reference molecule is 688 nm. The UV-visible spectra of the 4TR molecule with the abovementioned five methods are shown in Fig.…”

Quantum‐chemical approaches in the study of fullerene and its derivatives by the example of the most typical cycloaddition reactions: A review

“…The geometrical parameters and electrochemical properties of single fullerene molecules are attractive in terms of practical application. They are being successfully studied in areas such as medicine [20][21][22][23][24], solar energy [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39], and technology [40][41][42][43][44][45]. Compounds possessing unique [46][47][48], electrophysical [49][50][51], mechanical [52][53][54], tribological [55][56][57], sorption [58][59][60][61], and biological properties [62][63][64] and even new dyes and catalysts [65][66][67]…”

“…Therefore, in view of the active development of the use of fullerene as an electron acceptor in solar cells, it is quite reasonable that numerous HOMO-LUMO quantum-chemical calculations are performed, both for exohedral and endohedral fullerenes with various addends. In a number of articles [25][26][27][28][29][30][31][32][33][34][35][36][37][38][39], DFT methods were used to study the structures and electronic properties of lower fullerenes (C 20 , C 30 ) and products (P) of their functionalization (C 20 H 10 , C 21 H 12 , C 30 H 10 , C 36 H 12 ): PBE [80]/DZP [19] with the Monkhorst-Pack k-point sampling of 1 × 1 × 100 for Brillouin zone [25], B3LYP/6-31G [26], B3LYP/6-311++G(d,p) [27,81].…”

“…To develop and obtain materials for highly promising, environmentally friendly photoelectric devices, a number of physicochemical values, namely, theoretical HOMO and LUMO energies, band gap, chemical hardness, softness, chemical potential, electronegativity, electrophilicity index, and electron accepting power were studied for nine samples of a supramolecular fullerene-porphyrine-metalloporphyrine triad [36]. Calculations were performed using the DFTB+ method [92], as well as with ZINDO/S [93] based on the HF method [94,95] using ORCA software.…”