Density Functional Theory calculations for Graphene Oxide, Zinc Oxide and Graphene oxide/zinc oxide composite structure

Abstract

Graphene oxide is a complex substance that possesses significant implications in both theoretical and practical domains. In order to examine the potential of graphene oxide (GO) in reducing the high band gap of conducting materials, the electronic properties, including topography and band gap, the materials were assessed utilising density functional theory (DFT). calculations. The “B3LYP” technique was employed, along with the “6-31G” (d, p) and “LanL2DZ” basis sets. The quantum chemical parameters that have been calculated and found to be connected with reduced efficiency include total energy (E), highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), energy gap (EH−L), hardness (η), softness (S), and global electrophilicity index (ω). Applying the abbreviated Fukui function and abbreviated softness indicators facilitated the evaluation of potential regions for local reactivity. The results show that the total energy E is the highest at GO/ZnO composite which mean that it the most stable compound. While the EH−L for the composite was about 1.62 and this can prove the evidence that the composite is more relabel for the photo degradation than the ZnO in visible light.