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<p>In the present study, we have systematically investigated the interfacial microstructure, adhesion characteristics and electronic properties of diamond(111)/β-SiC(111) heterostructure based on first-principles calculations by using density functional theory (DFT). Interface models with different terminations (Si/C) and stacking sequences (OL, BL, HL) were constructed, and we analyzed the interface stability and bonding mechanisms. The results obtained indicated that a β-SiC(111) slab requires eight atomic layers (surface energy 4.11&#xa0;J/m<sup>2</sup>), and a diamond(111) slab requires six layers (surface energy 7.97&#xa0;J/m<sup>2</sup>) to simulate bulk-like behavior. The C-terminated β-SiC(111) interface demonstrates stronger binding than its Si-terminated counterpart. Specifically, the C-terminated BL-stacked interface exhibits optimal stability with a maximum work of adhesion (6.71&#xa0;J/m<sup>2</sup>), which significantly surpasses Si-terminated configurations. The charge density differences and the partial density of state (PDOS) analysis further reveal the distinct bonding mechanisms: Covalent C-C and C-Si bonds dominate interfacial bonding in C- and Si-terminated BL-stacked interfaces, respectively, enhancing interfacial performances. These findings elucidate fundamental principles governing interfacial charge transfer and stability, providing critical theoretical guidance for optimizing diamond/SiC composites in high-power electronic packaging applications.</p>

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First-Principles Calculations to Study the Interfacial Properties and Electronic Structure Between Diamond(111)/β-SiC(111)

  • 期刊论文

  • 发表日期：

    2025年8月7日

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  • Kaiqi Yang,
  • Mengmeng Hu,
  • Leibo Huang,
  • Dandan Li,
  • Yaogao Cai,
  • Mohib Ullah,
  • Zhengxin Li

摘要

In the present study, we have systematically investigated the interfacial microstructure, adhesion characteristics and electronic properties of diamond(111)/β-SiC(111) heterostructure based on first-principles calculations by using density functional theory (DFT). Interface models with different terminations (Si/C) and stacking sequences (OL, BL, HL) were constructed, and we analyzed the interface stability and bonding mechanisms. The results obtained indicated that a β-SiC(111) slab requires eight atomic layers (surface energy 4.11 J/m2), and a diamond(111) slab requires six layers (surface energy 7.97 J/m2) to simulate bulk-like behavior. The C-terminated β-SiC(111) interface demonstrates stronger binding than its Si-terminated counterpart. Specifically, the C-terminated BL-stacked interface exhibits optimal stability with a maximum work of adhesion (6.71 J/m2), which significantly surpasses Si-terminated configurations. The charge density differences and the partial density of state (PDOS) analysis further reveal the distinct bonding mechanisms: Covalent C-C and C-Si bonds dominate interfacial bonding in C- and Si-terminated BL-stacked interfaces, respectively, enhancing interfacial performances. These findings elucidate fundamental principles governing interfacial charge transfer and stability, providing critical theoretical guidance for optimizing diamond/SiC composites in high-power electronic packaging applications.