Effects of nitrogen doping in amorphous carbon layers on the diffusion of fluorine atoms: A first-principles study
- Authors
- Park, Hwanyeol; Lee, Sungwoo; Kim, Ho Jun; Woo, Daekwang; Park, Se Jun; Lee, Jong Myeong; Yoon, Euijoon; Lee, Gun-Do
- Issue Date
- Apr-2019
- Publisher
- American Institute of Physics
- Citation
- Journal of Applied Physics, v.125, no.15, pp 1 - 10
- Pages
- 10
- Indexed
- SCI
SCIE
SCOPUS
- Journal Title
- Journal of Applied Physics
- Volume
- 125
- Number
- 15
- Start Page
- 1
- End Page
- 10
- URI
- https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/113786
- DOI
- 10.1063/1.5064437
- ISSN
- 0021-8979
1089-7550
- Abstract
- We investigated the effects of nitrogen doping in amorphous carbon layers on the diffusion of fluorine atoms based on density functional theory calculations. For N doping at both substitutional and interstitial sites, the F atom binds to the surrounding C atoms rather than the N atom during structural relaxation due to the electrostatic repulsion between N and F atoms. Furthermore, the diffusion barriers associated with the F atom passing by the N atom are extremely large (5.19 eV for substitutional N doping and 4.77 eV for interstitial N doping), primarily due to the electrostatic repulsion originating from the strong electronegativities of both atoms. The results clearly show that N doping increases the diffusion barrier of the F atom, thereby suppressing the diffusion of the F atom. The findings provide information about the role of N doping in amorphous carbon layers and yield insights for improving the fabrication processes of future integrated semiconductor devices. © 2019 Author(s).
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