Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing

Fan，Yexin1; Song，Ying1; Xu，Zongwei1; Dong，Bing1; Wu，Jintong1; Rommel，Mathias2; Zhang，Kun1; Zhao，Junlei3; Zhu，Rui4; Li，Bingsheng5; Li，Qiang6; Fang，Fengzhou1

2021-09-01

10.1016/j.ceramint.2021.05.172

CERAMICS INTERNATIONAL   影响因子和分区

0272-8842

Atomic and close-to-atomic scale fabrication with high yield for the color centers in silicon carbide is critical in developing its applications. Combined with Wigner-Seitz method and identify diamond structure method to consider the structure around the silicon vacancy (V), it is found that He ion implantation is more likely to fabricate a small number of silicon vacancies with complete structure but locating deep, while Si ion implantation is more likely to introduce more silicon vacancies with incomplete structure but a large number and closer to the near surface. Therefore, a method of dual ion implantation is proposed in this paper. By adjusting the ratio of He to Si ion concentration for dual ion implantation, the fabrication yield of color centers with depth below 5 nm can be increased compared with that of He implantation after high temperature annealing. Molecular dynamics (MD) simulation is employed to discover the underlying mechanism of V color center and damage evolution by helium ion and dual ion implantation into four-hexagonal silicon carbide (4H–SiC) with subsequent annealing. Density-functional theory (DFT) calculation proves that magnetic-spin polarization enhances the stability of carbon anti-vacancy pair (CV) defect, which indicates CV defects are more stable than V defects. The evolution of the V color centers of different defect models are also calculated at various temperatures by MD, and the dynamic process of V defects to CV defects is demonstrated. It is revealed that the decrease of the V color center at high temperature annealing is partly due to the transformation of some silicon vacancies to CV defects.

Color center Dual ion implantation Molecular dynamics Silicon carbide

SCI ; EI

英语

其他

WOS:000677931400001

20212410502706

Annealing ; Color ; Color centers ; Density functional theory ; Helium ; Ion implantation ; Magnetic moments ; Silicon carbide ; Spin polarization

Heat Treatment Processes:537.1 ; Magnetism: Basic Concepts and Phenomena:701.2 ; Light/Optics:741.1 ; Physical Chemistry:801.4 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; High Energy Physics:932.1 ; Crystalline Solids:933.1

MATERIALS SCIENCE

2-s2.0-85107634779

Scopus

1.State Key Laboratory of Precision Measuring Technology & Instruments,Laboratory of Micro/Nano Manufacturing Technology,Tianjin University,Tianjin,300072,China
2.Fraunhofer Institute for Integrated Systems and Device Technology IISB,Erlangen,Schottkystrasse 10,91058,Germany
3.Department of Electrical and Electronic Engineering,Southern University of Science and Technology,Shenzhen,518055,China
4.State Key Laboratory for Mesoscopic Physics and Electron Microscopy Laboratory,School of Physics,Peking University,Beijing,100871,China
5.State Key Laboratory for Environment-friendly Energy Materials,Southwest University of Science and Technology,Mianyang,621010,China
6.CAS Key Laboratory of Quantum Information,University of Science and Technology of China,Hefei,230026,China

Fan，Yexin,Song，Ying,Xu，Zongwei,et al. Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing[J]. CERAMICS INTERNATIONAL,2021,47(17):24534-24544.

Fan，Yexin.,Song，Ying.,Xu，Zongwei.,Dong，Bing.,Wu，Jintong.,...&Fang，Fengzhou.(2021).Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing.CERAMICS INTERNATIONAL,47(17),24534-24544.

Fan，Yexin,et al."Molecular dynamics simulation of color centers in silicon carbide by helium and dual ion implantation and subsequent annealing".CERAMICS INTERNATIONAL 47.17(2021):24534-24544.