Theoretical Analysis of NiO Interaction with Conjugated Carbazole-thiophene: Structural and Electronic Insights
J. Environ. Nanotechnol., Volume 13, No 2 (2024) pp. 322-330
Abstract
This study presents a detailed analysis of the interactions between nickel oxide and a pristine conjugated thiophene-carbazole copolymer matrix, utilizing Density Functional Theory (DFT) software based on quantum ATK. Upon interaction with NiO, a significant enhancement in the stability and conductivity of the carbazole-thiophene copolymer was observed. This enhancement was evidenced by a notable reduction in total energy and a decrease in the band gap from 2.88 to 0.56 eV, as observed in the molecular energy spectra (MES). The integration of nickel 3d sub-orbitals into the electronic configuration of the pristine matrix was attributed to this enhancement. Additionally, Density of States (DOS) profiles and reactivity parameters confirmed a narrowed HOMO-LUMO gap (ƸH-ƸL) with improved electronic properties and stability.
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