Band Gap Evolution (HOMO–LUMO) In the investigation of the band gap evolution, the frontier molecular orbital (FMO) analysis reveals a significant trend in the energy gaps of the nanocomposites.
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Impact of Polythiophene ((C<sub>4</sub>H<sub>4</sub>S)<i><sub>n</sub></i>; <i>n</i> = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study.
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