The structural and electronic properties of Carbon-related point defects on 4H-SiC (0001) surface

• Published in: Applied surface science Vol. 582; p. 152461
• Main Authors: Wei, Shengsheng, Yin, Zhipeng, Bai, Jiao, Xie, Weiwei, Qin, Fuwen, Su, Yan, Wang, Dejun
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.04.2022
• Subjects: 4H-SiC surface; Carbon-related point defects; Electronic properties; First principle; Formation energies; Carbon-related point defects; Electronic properties; First principle; Formation energies; 4H-SiC surface
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2022.152461

We studied the structural and electronic properties of C-related defects on 4H-SiC (0001) surface by using first principle calculation, and also analyzed the effects of defect coverage and lateral lattice strain on formation and electronic properties of these defects. [Display omitted] •The structure and formation of C-related point defects on 4H-SiC (0001) surface are analyzed.•The electronic levels of C-related defects on 4H-SiC (0001) surface are clarified.•The effects of defect coverage and lateral lattice strain on structural and electronic properties of C-related defects on 4H-SiC (0001) surface are revealed. Carbon-related point defects on the 4H-SiC surface are essential for understanding the origin of defects at the SiO2/SiC interface and improving the quality of epitaxial materials. In this work, a first principle calculation was carried out to study the structural and electronic properties of carbon antisite (CSi), vacancy (VC) and interstitial defects (Ci1, Ci2, Ci3 and Ci4) on the 4H-SiC (0001) surface. The optimized structures showed that interstitial defects except Ci2 caused the surface reconstruction of 4H-SiC. The variation in formation energies with chemical potentials of the carbon for all defects indicated that the C-rich condition was beneficial to the formation of CSi, Ci1, Ci3 and Ci4, whereas the Si-rich condition was more favorable to VC. We also observed that these defects except Ci4 generated the corresponding defect energy levels in the bandgap of 4H-SiC by calculating the density of states and local charge densities. Furthermore, the effects of defect coverage and lateral lattice strain on structural and electronic properties of these defects were provided.