| Cite this article as: Zeng Yong-Mo,Liu Ying,Hu Meng-Han,Wang Tie-Bin,Yu Jie,Cao Yu,Zhou Xiao-Long. First-principles study of interface properties of Si and Ga doped diamond/copper composites [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 036005 (in Chinese) |
| First-principles study of interface properties of Si and Ga doped diamond/copper composites |
| Hits 171 Download times 133 Received:August 18, 2023 Revised:September 06, 2023 |
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| DOI
10.19855/j.1000-0364.2025.036005 |
| Key Words
Doping Interfacial property Composite material First principle |
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| Abstract
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| A first-principles method based on the density functional theory is used to calculate the formation energies, densities of states, and charge densities of Si and Ga doped diamond/copper composite interface structures in order to study the interface property of diamond/copper composite.The results show that because the lower the formation energy, the more stable the interface structure, the interface models with stable structures are Si doped diamond(100)/copper(111) into interval ІІ, Si doped diamond(111)/copper(111) into the first layer of copper atom, Ga doped diamond(100)/copper(111) into interval І and Ga doped diamond(111)/copper(111) into the first layer of copper atom. Because of the decrease of formation energy in Si and Ga doped diamond/copper composites interfaces, the density of state in Fermi level increases and the chemical bond is formed, the interface models of Si and Ga doped diamond/copper composites are the stable structure. Therefore, the Si and Ga doped is an effective means to improve the interface property of diamond/copper composite. |
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