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Ir/SiC界面结合力、稳定性和电子结构的第一性原理研究
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兰州空间技术物理研究所 真空科学技术物理实验室,甘肃 兰州 730000


First-Principles Study on Adhesion, Stability, and Electronic Structure of Ir/SiC Interfaces
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Science and Technology on Vacuum Technology and Physics Laboratory, Lanzhou Institute of Physics, Lanzhou 730000, China

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National Natural Science Foundation of China ()

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    摘要:

    基于密度泛函理论(DFT)第一性原理研究了Ir(111)/SiC(111)界面。在考虑不同堆垛位置和表面封端的基础上,共研究了6种不同的界面构型。结果表明:具有9层原子层的Ir(111)表面构型表现体相材料的特征,而12层原子层的SiC(111)表面构型能体现体相SiC的性能。粘附功和界面能结果表明,C封端顶位堆垛(C-TS)和Si封端中心位堆垛(Si-CS)界面构型具有最大的粘附功,分别为6.35和6.23 J/m2,是最稳定的构型;弛豫后的界面能分别为0.07和0.10 J/m2。电子结构分析表明:C-TS界面处具有离子特性,而Si-CS界面处具有共价键特性。C-TS和Si-CS界面的结合强度和稳定性归因于Ir-d与C-p,Si-p轨道之间的杂化。与C-TS界面相比,Si-CS界面第2层原子与界面Ir原子的相互作用更大。

    Abstract:

    The Ir(111)/SiC(111) interfaces were investigated by first-principles study based on density functional theory (DFT). Considering different stacking sites and terminations, six different interfaces were studied. The results show that an Ir(111) slab with 9 atom layers exhibits bulk-like interior characteristic, while a 12-atom-layer SiC(111) slab represents the properties of bulk SiC. Adhesion and interfacial energy results show that the C-terminated top-site (C-TS) and Si-terminated center-site (Si-CS) interfaces are highly stable with the highest work of adhesion of 6.35 and 6.23 J/m2, and the smallest interfacial energy of 0.07 and 0.10 J/m2 after relaxation, respectively. Electronic structure analysis reveals that the C-TS interface has the ionic characteristics, while the Si-CS interface exhibits covalent bond characteristics. The bonding strength and stability of C-TS and Si-CS interfaces are attributed to the hybridization between Ir-d and C-p, Si-p orbits. Compared with the C-TS interface, sub-interfacial atoms have more interaction with Ir atoms in Si-CS interface.

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成功,熊玉卿,周晖,张凯锋,高恒蛟.Ir/SiC界面结合力、稳定性和电子结构的第一性原理研究[J].稀有金属材料与工程,2021,50(5):1569~1575.[Cheng Gong, Xiong Yuqing, Zhou Hui, Zhang Kaifeng, Gao Hengjiao. First-Principles Study on Adhesion, Stability, and Electronic Structure of Ir/SiC Interfaces[J]. Rare Metal Materials and Engineering,2021,50(5):1569~1575.]
DOI:10.12442/j. issn.1002-185X.20191073

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  • 收稿日期:2019-12-19
  • 最后修改日期:2020-02-03
  • 录用日期:2020-02-21
  • 在线发布日期: 2021-07-19
  • 出版日期: 2021-05-25