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

Wang，Xiuhong1,2; Zhao，Junlei2,3; Xu，Zongwei1; Djurabekova，Flyura2; Rommel，Mathias4; Song，Ying1; Fang，Fengzhou1

2020-12-01

10.1016/j.npe.2020.11.002

Nanotechnology and Precision Engineering   影响因子和分区

1672-6030

2589-5540

As a promisingmaterial for quantumtechnology, silicon carbide (SiC) has attracted great interest inmaterials science. 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 theorywas 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 standard 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 V(h) and V(k) were calculated. Comparison of the calculated hyperfine tensor with the experimental results indicates the existence of carbon vacancies in SiC lattice. The calculation of formation energy shows that the most stable carbon vacancy defects in the material are V(k), V(k), V(k), V(k) and V(k) as the electronic chemical potential increases.

Carbon vacancy Density functional theory Silicon carbide

EI

英语

通讯

20224112860978

Crystal atomic structure ; Defects ; Density functional theory ; Electronic structure ; Excited states ; Phonons ; Tensors

Inorganic Compounds:804.2 ; Algebra:921.1 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Crystal Lattice:933.1.1 ; Materials Science:951

2-s2.0-85101615580

Scopus

1.State Key Laboratory of Precision Measuring Technology & Instruments,Centre of MicroNano Manufacturing Technology,Tianjin University,Tianjin,300072,China
2.Department of Physics and Helsinki Institute of Physics,University of Helsinki,Helsinki,P.O. Box 43,FI-00014,Finland
3.Department of Electrical and Electronic Engineering,Southern University of Science and Technology,Shenzhen,518055,China
4.Fraunhofer Institute for Integrated Systems and Device Technology IISB,Erlangen,Schottkystrasse 10,91058,Germany

Wang，Xiuhong,Zhao，Junlei,Xu，Zongwei,et al. Density functional theory calculation of the properties of carbon vacancy defects in silicon carbide[J]. Nanotechnology and Precision Engineering,2020,3(4):211-217.

Wang，Xiuhong.,Zhao，Junlei.,Xu，Zongwei.,Djurabekova，Flyura.,Rommel，Mathias.,...&Fang，Fengzhou.(2020).Density functional theory calculation of the properties of carbon vacancy defects in silicon carbide.Nanotechnology and Precision Engineering,3(4),211-217.

Wang，Xiuhong,et al."Density functional theory calculation of the properties of carbon vacancy defects in silicon carbide".Nanotechnology and Precision Engineering 3.4(2020):211-217.