(Invited) First-Principles Study on Electron Conduction at 4H-SiC(0001)/SiO2 Interface. (19th August 2016)

• Record Type: Journal Article
• Authors: Ono, Tomoya; Kirkham, Christopher; Iwase, Shigeru
• Is Part Of: ECS transactions. Volume 75:Number 5(2016)
• Page Start: 121
• Page End: 126
• Publication Date: 2016-08-19
• Subjects: Electrochemistry -- Periodicals; Electrochemistry; Periodicals; Electronic journals; Electronic journal; 541.37
• DOI: 10.1149/07505.0121ecst
• Languages: English
• ISSNs: 1938-5862

Abstract

Abstract : The thermal oxidation process of a hydrogen-terminated 4H-SiC(0001) substrate is examined by performing the first-principles total-energy calculations based on the density functional theory. It is found that the oxidation process of a SiC(0001) substrate is different from that of a Si substrate, which proceeds in a layer-by-layer manner. CO2 molecules are mainly emitted from the SiC surface although CO2 emission becomes less favorable and CO molecules are emitted from the SiC/SiO2 interface. Except for the oxidation energy, the situation is the same with the case of a bare 4H-SiC(0001) surface. We conclude that the effect of the dangling bonds on the surface is marginal and the stress at the interface is responsible for the removal of C during the oxidation.