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

被引：0

作者：

贺小敏 ^{[1
]}

陈治明 ^{[1
]}

蒲红斌 ^{[1
]}

李连碧 ^{[2
]}

黄磊 ^{[1
]}

机构：

[1] Department of Electronic Engineering, Xi’an University of Technology

[2] School of Science, Xi’an Polytechnic University

来源：

Chinese Physics B | 2014年 / 23卷 / 10期

基金：

中国国家自然科学基金;

关键词：

first-principles calculations; surface interface; adhesion energy;

D O I：

暂无

中图分类号：

O434.3 [红外线];

学科分类号：

070207 ; 0803 ;

摘要：

6H–SiC(10ˉ10) surface and Si(220)/6H–SiC(10ˉ10) interface with different stacking sites are investigated using first-principles calculations. Surface energies of 6H–SiC(10ˉ10)(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(10ˉ10) 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.

引用

页码：421 / 427

页数：7