›› 2014, Vol. 23 ›› Issue (10): 106802-106802.doi: 10.1088/1674-1056/23/10/106802

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

First-principles calculations on Si (220) located 6H-SiC (1010) surface with different stacking sites

贺小敏a, 陈治明a, 蒲红斌a, 李连碧b, 黄磊a   

  1. a Department of Electronic Engineering, Xi'an University of Technology, Xi'an 710048, China;
    b School of Science, Xi'an Polytechnic University, Xi'an 710048, China
  • 收稿日期:2013-12-12 修回日期:2014-04-11 出版日期:2014-10-15 发布日期:2014-10-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61076011 and 51177134).

First-principles calculations on Si (220) located 6H-SiC (1010) surface with different stacking sites

He Xiao-Min (贺小敏)a, Chen Zhi-Ming (陈治明)a, Pu Hong-Bin (蒲红斌)a, Li Lian-Bi (李连碧)b, Huang Lei (黄磊)a   

  1. a Department of Electronic Engineering, Xi'an University of Technology, Xi'an 710048, China;
    b School of Science, Xi'an Polytechnic University, Xi'an 710048, China
  • Received:2013-12-12 Revised:2014-04-11 Online:2014-10-15 Published:2014-10-15
  • Contact: He Xiao-Min E-mail:hmjmm@163.com
  • About author:68.35.Af; 68.35.Ja; 68.35.bg; 68.35.B-
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 61076011 and 51177134).

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摘要： 6H-SiC (1010) surface and Si (220)/6H-SiC (1010) interface with different stacking sites are investigated using first-principles calculations. Surface energies of 6H-SiC (1010) (case Ⅰ, case Ⅱ, and case Ⅲ) are firstly studied and the surface calculation results show that case Ⅱ and case Ⅲ are more stable than case Ⅰ. Then, the adhesion energies, fracture toughness values, interfacial energies, densities of states, and electronic structures of Si (220)/6H-SiC (1010) interfaces for three stacking models (AM, BM, and CM) are calculated. The CM model has the highest adhesion energy and the lowest interfacial energy, suggesting that the CM is stronger and more thermodynamically stable than AM and BM. Densities of states and the total charge densities give evidence that interfacial bonding is formed at the interface and that Si-Si and Si-C are induced due to the hybridization of C-2p and Si-3p. Moreover, the Si-C is much stronger than Si-Si at the interface, implying that the contribution of the interfacial bonding mainly comes from Si-C rather than Si-Si.

关键词: first-principles calculations, surface interface, adhesion energy

Abstract: 6H-SiC (1010) surface and Si (220)/6H-SiC (1010) interface with different stacking sites are investigated using first-principles calculations. Surface energies of 6H-SiC (1010) (case Ⅰ, case Ⅱ, and case Ⅲ) are firstly studied and the surface calculation results show that case Ⅱ and case Ⅲ are more stable than case Ⅰ. Then, the adhesion energies, fracture toughness values, interfacial energies, densities of states, and electronic structures of Si (220)/6H-SiC (1010) interfaces for three stacking models (AM, BM, and CM) are calculated. The CM model has the highest adhesion energy and the lowest interfacial energy, suggesting that the CM is stronger and more thermodynamically stable than AM and BM. Densities of states and the total charge densities give evidence that interfacial bonding is formed at the interface and that Si-Si and Si-C are induced due to the hybridization of C-2p and Si-3p. Moreover, the Si-C is much stronger than Si-Si at the interface, implying that the contribution of the interfacial bonding mainly comes from Si-C rather than Si-Si.

Key words: first-principles calculations, surface interface, adhesion energy

中图分类号:  (Atomic scale friction)

  • 68.35.Af
68.35.Ja (Surface and interface dynamics and vibrations) 68.35.bg (Semiconductors) 68.35.B- (Structure of clean surfaces (and surface reconstruction))