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This study investigates the properties of a nanocomposite synthesized by decorating N-vinyl carbazole-3-methoxy thiophene (NVK-3-MeOTH) copolymer with copper oxide (CuO). Through Density Functional Theory (DFT) analysis, enhanced stability, conductivity, and significant charge transfer have been observed, supported by a negative interaction energy and a remarkable 26.24% reduction in the HOMO–LUMO gap, observed as a result of inclusion of 3d suborbital of copper in CuO. Molecular Energy Spectrum (MES) and Density of States (DOS) profiles further confirm these findings. These properties can be exploited for valuable applications in optoelectronics and environmental sectors.

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DFT Analysis of CuO-Decorated N-vinyl Carbazole-3-Methoxythiophene Copolymer

  • 会议论文

  • 发表日期：

    2025年

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  • Pooja Sharma,
  • Anurag Srivastava,
  • Rachana Kathal,
  • Reena Srivastava

摘要

This study investigates the properties of a nanocomposite synthesized by decorating N-vinyl carbazole-3-methoxy thiophene (NVK-3-MeOTH) copolymer with copper oxide (CuO). Through Density Functional Theory (DFT) analysis, enhanced stability, conductivity, and significant charge transfer have been observed, supported by a negative interaction energy and a remarkable 26.24% reduction in the HOMO–LUMO gap, observed as a result of inclusion of 3d suborbital of copper in CuO. Molecular Energy Spectrum (MES) and Density of States (DOS) profiles further confirm these findings. These properties can be exploited for valuable applications in optoelectronics and environmental sectors.