Synthesis and characterization of substituted 2,6-dibenzylidene cyclohexanone-based bischalcone derivatives and their optimized geometries were investigated by density functional theory. The synthesized compounds were identified through ultraviolet–visible, Fourier transform infrared, and 1 H nuclear magnetic resonance spectroscopies and elemental analysis. Significant acidochromic behavior was observed for 2,6-bis(4-dimethylamino-benzylidene)-cyclohexanone 1e . This result is owing to the preferential protonation of the chromophoric N , N -dimethylamino group, that is, quaternary salt formation and deactivation of the resonance system. The result was consistent with computational studies where the protonation was favored by 211 kcal/mol in the gas phase. The compounds also showed solvatochromic behavior. The geometries of the synthesized compounds were optimized with B3LYP/6-311G+(d,p) and APFD/6-311+G(d,p) basis sets. The single point energy indicated that APFD/6-311+G(d,p) basis set gave the lowest energy of 445–655 kcal/mol for the studied bischalcone derivatives. Quantum chemical parameters were also calculated.

No abstract

No abstract

No abstract

The solution-processed and conductive MoO3–PEDOT:PSS (Mo–PPSS) composite layer in a MoO3/Au/MoO3–PEDOT:PSS (MoAu/Mo–PPSS) multilayer electrode in ITO-free organic solar cells (OSCs) was optimized in terms of electrical conductivity, interfacial contact quality, work function, and process wettability of the conductive composite thin film. The surface composition of the PEDOT:PSS film onto different electrodes was observed by using X-Ray Photoelectron Spectroscopy. The PEDOT:PSS-MoO3 composite protects the dissolution of individual MoO3 with PEDOT:PSS, which was confirmed by Auger Electron Spectroscopy. The UV-Visible spectroscopy showed that the photoactive layer of P3HT:PCBM absorbs in the wavelength range of 300–650 nm with the maximum absorption at 515 nm (2.40 eV). The device performance of 3.97% based on an MoAu/Mo–PPSS conductive composite electrode exhibited comparable enhancement and only 6% enhancement compared to an ITO-based electrode (3.91%). The enhancement of device efficiency was mainly due to relatively higher conductivity, a low work function of the conductive metal oxide-metal-metal oxide/polymer composite, and an enhancement of interfacial contact quality between the hole transport layer (HTL) and the mixed organic polymeric photoactive layer. These results indicate that the solution-processable Mo–PPSS conductive composite layer of the MoO3/Au multilayer electrode can replace the ITO-based electrode in the bulk of heterojunction organic photovoltaics (OPVs).