Journal
CARBON
Volume 131, Issue -, Pages 72-78Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2018.01.081
Keywords
-
Funding
- Advanced Storage Technology Consortium ASTC [2011-012]
- National Science Foundation [DMR-1107642]
- Marie Curie International Outgoing Fellowship for Career Development within the 7th European Community Framework Programme [PIOF-GA-2012-328776]
- Marie Sklodowska-Curie Individual Fellowship within the European Union's Horizon 2020 Program [706289]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1107642] Funding Source: National Science Foundation
- Marie Curie Actions (MSCA) [706289] Funding Source: Marie Curie Actions (MSCA)
Ask authors/readers for more resources
Low thermal stability is a major limitation of diamond-like carbon (DLC) films, especially amorphous hydrogenated carbon (a-C:H) films, inhibiting their use in several applications. Adding silicon and oxygen to a-C:H increases thermal stability, but mechanisms for this increase are unknown. Reactive molecular dynamics (MD) simulations using the ReaxFF potential were performed on undoped a-C:H and a-C:H containing Si and O (a-C:H:Si:O). As in experiments, the simulated a-C:H:Si:O demonstrated increased thermal stability compared to a-C:H. Atomistic thermal degradation pathways were examined to understand the origins of the enhanced thermal stability of a-C:H:Si:O compared to a-C:H. The primary thermal degradation pathway in undoped a-C:H was the breaking of tensile strained C-C bonds resulting in a transformation of sp(3) to sp(2)-hybridized carbon. The presence of Si suppresses this mechanism by decreasing the frequency of occurrence of highly strained C-C bonds in the unannealed structure. This is due to the longer C-Si equilibrium bond length compared to C-C bonds, which allows the Si-doped films to accommodate higher structural disorder. (C) 2018 Elsevier Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available