Study of the Electronic Properties of (Cellulose Acetate/x-MoO3)

Chromism-based optical filters is an interested field of research, due to their application as electrochromic materials. Typically, electrochromic transition metal oxides such as MoO3 and are utilized in applications such as smart windows and electrochromic devices (ECD). Molecular modeling based on density functional theory (DFT) at B3LYP/ LanL2DZ was utilized to study the effect of addition of different concentration of MoO3 on electronic properties of Cellulose Acetate CA. CA interacted with MoO3 throughout the hydroxyl group (OH). Total dipole moment (TDM), HOMO-LUMO bandgap energy, and molecular electrostatic potential (MESP) are calculated for the studied structures. TDM found to be increased from 12.2694 for pure CA to 33.6527 for CA -3 MoO3 also band gap energy decreases from0.6457 to 0.1439. MESP shows that the reactivity is increased with increasing the number of MoO3 units attached to polymer. Obtained results confirmed that the proposed structure of CA-X-MoO3 could be used as an electrochromic material. Keywords: Cellulose acetate; MoO3-NPs; DFT; HOMO-LUMO