Density functional theory (DFT) calculations, synthesis and electronic properties of alkoxylated-chalcone additive in enhancing the performance of CMC-based solid biopolymer electrolyte

Abstract

Alkoxylated-chalcone having push-pull system has been integrated as additive in solid biopolymer electrolyte (SBE) based on carboxymethyl cellulose (CMC) doped with ammonium chloride (NH4Cl). The structural, optical and thermal stability of the additive were characterized via FT-IR spectroscopy, UV–Vis, 1D NMR and TGA prior film casting as SBE. The optical band gaps (Egopt) of alkoxylated-chalcone additive exhibited low range, 3.14 eV which are comparable to that corresponding simulated findings, whereas they lie within the range of organic semiconductor materials. Frontier molecular orbitals (FMO) analysis, chemical reactivity and molecular electrostatic potential (MEP) revealed that the oxygen on alkoxy chain and –NO2 substituent tuning the energy level of HOMO and LUMO. The investigation of their potential as additive in SBE system has been accomplished by incorporating CMC-NH4Cl electrolyte using solution-casting method. A various weight ratio (0–8%) of additive was tested and doped with CMC-NH4Cl as new SBE. The highest ionic conductivity achieved was 2.3 × 10−2 Scm−1 at ambient temperature (303K) for the system containing 8 wt.% of chalcone-based additive. The findings imply that the designated chalcone-based moiety has a potential to be employed as additive materials towards the performance enhancement for electrochemical the interests.