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Transistors made up of carbon nanotubes CNT have demonstrated excellentcurrent-voltage characteristics which outperform some high-grade silicon-basedtransistors. A continuously tunable energy barrier across semiconductorinterfaces is desired to make the CNT-based transistors more robust. Despitethe direct band gap of carbyne inside a CNT can be widely tuned by strain, thesize of carbyne cannot be controlled easily. The production of a monoatomicchain with more than 6000 carbon atoms is an enormous technological challenge.To predict the optimal chain length of a carbyne in different molecularenvironments, we have developed a Monte Carlo model in which a finite-lengthcarbyne with a size of 4000-15000 atoms is encapsulated by a CNT at finitetemperatures. Our simulation shows that the stability of the carbyne@nanotubeis strongly influenced by the nature and porosity of the CNT, the externalpressure, the temperature and the chain length. We have observed an initiationof chain-breaking process in a compressed carbyne@nanotube. Our work providesmuch needed input for optimising the carbyne length to produce carbon chainsmuch longer than 6000 atoms at ~300K. Design rules are proposed forsynthesizing ~1% strained carbyne@(6,5)CNT as a component in CNT-basedtransistors to tune the energy barriers continuously.

Simulation of environmental impacts on the synthesis of carbyne with  more than 6000 atoms for emerging continuously tunable energy barriers in  CNT-based transistors