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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(英文),2021,50(5):1569~1575.[Cheng Gong,Xiong Yuqing,Zhou Hui,Zhang Kaifeng and 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.]
First-Principles Study on Adhesion, Stability, and Electronic Structure of Ir/SiC Interfaces
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Received:December 19, 2019  
Key words: first-principles  Ir/SiC interface  work of adhesion  interfacial energy  electronic structure
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Cheng Gong,Xiong Yuqing,Zhou Hui,Zhang Kaifeng and Gao Hengjiao  
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      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.