Density functional theory calculation of the properties of carbon vacancy defects in silicon carbide

• 作者: Xiuhong Wang Junlei Zhao Zongwei Xu Flyura Djurabekova Mathias Rommel Ying Song Fengzhou Fang
• 来源期刊: 纳米技术与精密工程（英文）
• 年，卷（期）: 2020,（4）
• 页码范围: 211-217
• 页数: 7页
• 语种: 英文

摘要

As a promising material for quantum technology, silicon carbide (SiC) has attracted great interest in materials sci-ence. Carbon vacancy is a dominant defect in 4H-SiC. Thus, understanding the properties of this defect is critical to its application, and the atomic and electronic structures of the defects needs to be identified. In this study, density functional theory was used to characterize the carbon vacancy defects in hexagonal (h) and cubic (k) lattice sites. The zero-phonon line energies, hyperfine tensors, and formation energies of carbon vacancies with different charge states (2?,?, 0,+and 2+) in different supercells (72, 128, 400 and 576 atoms) were calculated using stan-dard Perdew–Burke–Ernzerhof and Heyd–Scuseria–Ernzerhof methods. Results show that the zero-phonon line energies of carbon vacancy defects are much lower than those of divacancy defects, indicating that the former is more likely to reach the excited state than the latter. The hyperfine tensors of VC+(h) and VC+(k) were calculated. Comparison of the calculated hyperfine tensor with the experimental results indicates the existence of carbon va-cancies in SiC lattice. The calculation of formation energy shows that the most stable carbon vacancy defects in the material are VC2+(k), VC+(k), VC(k), VC?(k) and VC2?(k) as the electronic chemical potential increases.