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The electronic structure and optical properties of RuO2 and RuO2-graphene were probed by means of pseudopotential-based density-functional calculations in this paper. The result has indicated that the absorption band contains different peaks for RuO2 and RuO2-Graphene. Compared to pure RuO2, RuO2-graphene exhibits more intense X-ray diffraction (XRD) peaks. The electronic properties reveal a sharp peak at the Fermi level, and the dominant contribution arises from the O 2p and Ru 4d states in the calculated density of states. The extensive hybridization of Ru 4d with O 2p states points to pronounced covalency in the Ru-O bond, potentially underpinning advances across catalysis, microelectronics and functional materials research.

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Density Functional Theory Investigations of RuO2-Graphene: Electronic Band Structures and Optical Properties

  • 会议论文

  • 发表日期：

    2026年

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  • Xue Lei,
  • Wenjiang Feng,
  • Xiaohan Wang,
  • Qian He

摘要

The electronic structure and optical properties of RuO2 and RuO2-graphene were probed by means of pseudopotential-based density-functional calculations in this paper. The result has indicated that the absorption band contains different peaks for RuO2 and RuO2-Graphene. Compared to pure RuO2, RuO2-graphene exhibits more intense X-ray diffraction (XRD) peaks. The electronic properties reveal a sharp peak at the Fermi level, and the dominant contribution arises from the O 2p and Ru 4d states in the calculated density of states. The extensive hybridization of Ru 4d with O 2p states points to pronounced covalency in the Ru-O bond, potentially underpinning advances across catalysis, microelectronics and functional materials research.