Abstract
An approach is developed to predict stability of carbyne-based nanodevices. Within this approach, the thermo-fluctuation model of instability and break of contact bond in nanodevices, containing carbyne chains and graphene sheets, is offered. Unlike the conventional models, it does not include empirical constants. The results of DFT calculations are used as initial data for this model. Possibility of synergistic effect of temperature and mechanical load on stability and value of service time of carbyne-based nanodevices is predicted. It is ascertained, that this synergism results in a significant (by many orders of magnitude) decrease in the lifetime of nanodevices containing carbyne chains. The atomic mechanism of this phenomenon is outlined. Conditions of thermo-force loading are predicted at which a service time of these devices is sufficient for applications.
Highlights
Creation of all-carbon-based nanodevices is currently one of the promising directions in development of nanoelectronics [1,2,3]
The results of direct experimental tests of carbyne for tension [4], as well as ab initio simulation findings [5] showed that carbyne has an extremely high level of strength, which is more than 2 times higher than strength of graphene that is still considered as the strongest material in the world [6]
The present article gives a brief description of the fluctuation model of atomic bond instability in a onedimensional crystal and demonstrates the possibility of using it to predict the thermo-mechanical stability of carbyne-based nanodevices
Summary
Creation of all-carbon-based nanodevices is currently one of the promising directions in development of nanoelectronics [1,2,3]. Break of only one atomic bond is enough for the failure of such nanodevices This requires the development of innovative methods of diagnostics and prediction of the lifetime of such devices, which differ fundamentally from currently existing approaches. Deformation can be created artificially to change functional properties of carbyne since carbyne tension results in a change of the band gap [13] It enables to use the chains of carbyne as the elements of nanoscale lasers and other optoelectronic devices with tunable wavelengths [14]. The present article gives a brief description of the fluctuation model of atomic bond instability in a onedimensional crystal and demonstrates the possibility of using it to predict the thermo-mechanical stability of carbyne-based nanodevices. Based on the results of DFT computation, the atomistic interpretation of the synergistic effect of temperature and mechanical load is given
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