Designed complexes based on betanidin and L0 Dyes for DSSCs: thermodynamic and optoelectronic properties from DFT study

From molecule to device: DFT and SCAPS-1D simulations on the effect of aromaticity of π-linkers on enhancing the performance of anthanthrene-based dyes with D-π-A configuration in dye‐sensitized solar cells

“…The deviation is minor from the experimental value (0.22 eV) [59]. On the other hand, the obtained bandgap is very close to the reported values of bandgaps for other similar small clusters [30,55,39,36]. The HOMO-LUMO energy gaps (∆ L−H ) of isolated dyes are larger than the energy gaps of their adsorbed systems.…”

“…It has been reported in the literature that either periodic models or clusters of TiO2 can be used to model dye@TiO2 adsorbed systems. To achieve a successful simulation of the optoelectronic properties of the adsorbed system with low computational cost, small clusters have been used [30,55,39,16]. This work considers anatase (TiO2)6 cluster to simulate dye@TiO2 complexes.…”

Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study

“…In contrast, the IPs of compounds with strong electron-withdrawing groups are higher, as the HOMO is more stable and electron removal is rather difficult. In accordance with Koopman's theorem 46,47 the IP and EA of all the molecules under consideration were determined through eqn (4) and (5), 48 and the outcomes are presented in Table 2.IP = [ E + 0 − E 0 ]EA = [ E 0 − E − 0 ]Here, IP denotes ionization potential and EA symbolizes the electron affinity of the system. The neutral molecule has cation with energy that is characterized via E + 0 and anion with energy which is characterized via E − 0 .…”