Organic materials based with D– π –A structure based on thiophene and anthracene for application in dye-sensitized solar cells

Computational prediction of the properties of bis(ethynylthienyl)dialcoxynaphthalene‐based conjugated polymers for organic solar cell applications

“…Large LHE values of the donor material can be correlated to high J sc values in OSCs [44, 52, 53, 67]. Even though LHE values tend to be slightly lower in vacuum simulations than in solvent‐involved simulations [68], the values obtained were close to one (Table S2), which indicates that the new materials had a substantial overlap between their orbitals and a great capacity to absorb solar photons.…”

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional Theory Study of the Effect of Secondary Donors

“…The coplanarity conformation of molecules is an essential factor that facilitates electron transport from the donor segment to the acceptor element through the 𝜋linker unit. [37,38] The necessary bond lengths (d 1 , d 2 , and d 3 ) and dihedral angles (𝜃 1 and 𝜃 2 , and 𝜃 3 ) in the ground state are indicated in Table 2. We define d 1 (𝜃 1 ) as the bond length (dihedral angle) betwixt the additional donor D i and 𝜋-spacer, and 𝜃 2 (d 2 ) shows the dihedral angle and distance betwixt the cycles of 𝜋spacer.…”

“…After a detailed analysis of the E g value of the parent dye R through the DFT, the B3LYP/6‐31G**, [ 28 ] was adopted to determine the geometrical structures and electronic characteristics of the proposed compounds. Furthermore, the PyMOlyze program [ 29 ] was employed to estimate the DOS. In addition, the computation of the vertical excitation energies and the electron absorption spectra were performed by applying the ωB97XD/6–31G ** fixed in ethanol.…”

New Π-Conjugated Oligomers Based on Pyrrole and Anthracene for Applications in Organic Electronics Devices

“…According to several calculations that were performed in relation to the experimental obtained results, an oligomer model with four successive monomers units of PPY and one unit of ANT seems to be the more appropriate to interpret the experimental results [19]. The geometric parameters of the studied copolymer were obtained with full optimization of the B3LYP/6-31G (d,P) [34][35][36]. As shown in Fig 2, the geometric characteristics, data as distances di and dihedral angle θi were calculated and listed in (Table 1).…”