First-principles calculations on Si(220) located 6H–SiC(10■0)surface with different stacking sites  

作　　者：贺小敏 陈治明 蒲红斌 李连碧 黄磊 

机构地区：[1]Department of Electronic Engineering, Xi’an University of Technology [2]School of Science, Xi’an Polytechnic University

出　　处：《Chinese Physics B》2014年第10期417-423,共7页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grant Nos.61076011 and 51177134)

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 interracial 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.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 interracial 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 

分 类 号：O434.3[机械工程—光学工程]