王德君

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教授

博士生导师

硕士生导师

性别:男

毕业院校:清华大学

学位:博士

所在单位:控制科学与工程学院

学科:微电子学与固体电子学. 凝聚态物理. 控制理论与控制工程

电子邮箱:dwang121@dlut.edu.cn

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Passivation of carbon dimer defects in amorphous SiO2/4H-SiC(0001) interface: A first-principles study

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论文类型:期刊论文

第一作者:Zhang, Yi-Jie

通讯作者:Wang, DJ (reprint author), Dalian Univ Technol, Fac Elect Informat & Elect Engn, Sch Control Sci & Engn, Liaoning Integrated Circuit Technol Key Lab, Dalian 116024, Peoples R China.

合写作者:Yin, Zhi-Peng,Su, Yan,Wang, De-Jun

发表时间:2018-04-01

发表刊物:CHINESE PHYSICS B

收录刊物:SCIE

卷号:27

期号:4

ISSN号:1674-1056

关键字:4H-SiC; interface defect; density of states; first principle

摘要:An amorphous SiO2/4H-SiC (0001) interface model with carbon dimer defects is established based on density functional theory of the first-principle plane wave pseudopotential method. The structures of carbon dimer defects after passivation by H-2 and NO molecules are established, and the interface states before and after passivation are calculated by the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional scheme. Calculation results indicate that H-2 can be adsorbed on the O-2-C = C-O-2 defect and the carbon-carbon double bond is converted into a single bond. However, H-2 cannot be adsorbed on the O-2-(C = C)'-O-2 defect. The NO molecules can be bonded by N and C atoms to transform the carbon-carbon double bonds, thereby passivating the two defects. This study shows that the mechanism for the passivation of SiO2/4H-SiC (0001) interface carbon dimer defects is to convert the carbon-carbon double bonds into carbon dimers. Moreover, some intermediate structures that can be introduced into the interface state in the band gap should be avoided.