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Control of Thermal and Electronic Transport in Defect-Engineered Graphene Nanoribbons
Abstract
The influence of the structural detail and defects on the thermal and electronic transport properties of graphene nanoribbons (GNRs) is explored by molecular dynamics and non-equilibrium Green's function methods. A variety of randomly oriented and distributed defects, single and double vacancies, Stone-Wales defects, as well as two types of edge form (armchair and zigzag) and different edge roughnesses are studied for model systems similar in sizes to experiments (>100 nm long and >15 nm wide). We observe substantial reduction in thermal conductivity due to all forms of defects, whereas electrical conductance reveals a peculiar defect-type-dependent response. We find that a 0.1% single vacancy concentration and a 0.23% double vacancy or Stone-Wales concentration lead to a drastic reduction in thermal conductivity of GNRs, namely, an 80% reduction from the pristine one of the same width. Edge roughness with an rms value of 7.28 Å leads to a similar reduction in thermal conductivity. Randomly distributed bulk vacancies are also found to strongly suppress the ballistic nature of electrons and reduce the conductance by 2 orders of magnitude. However, we have identified that defects close to the edges and relatively small values of edge roughness preserve the quasi-ballistic nature of electronic transport. This presents a route of independently controlling electrical and thermal transport by judicious engineering of the defect distribution; we discuss the implications of this for thermoelectric performance.
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Metadata
- Authors
- Haskins, J., Kınacı, A., Sevik, C., Sevinçli, H., Cuniberti, G., & Çağın, T.
- Venue
- ACS Nano
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-04-19
- Volume
- 5
- Issue
- 5
- Pages
- 3779-3787
- ISSN
- 1936-0851 (ISSN-L)
- 1936-086X
- OpenAlex
- W2138489140
- Cited by
- 355
- References
- 66
- FWCI
- 15.18
- Type
- journal article
- Language
- en
- Open access
- closed
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