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Vanishing Thermal Conductance of Carbon Nanotube upon Encapsulation by Zigzag Sulfur Chain
Sayantanu Koley1, Sabyasachi Sen2, Swapan Chakrabarti1
1Department of Chemistry , University of Calcutta , 92, A. P. C. Road , Kolkata 700009 , India.
Abstract:
We report an unprecedented enhancement of thermoelectric properties of a single-walled carbon nanotube upon encapsulation of a zigzag sulfur chain inside the nanocore. Our calculations on a 70 Å long [5, 5] carbon nanotube reveal that the encapsulation of zigzag sulfur chain will lead to a 107% increase in the thermoelectric figure of merit and concomitant quenching of thermal conductance by 90%. We have noticed that finite transmission gradient at the Fermi level combined with destructive quantum interference at the sulfur sites and structural conformation-dependent scattering-induced damping of phonon transmission are attributed to the dramatic improvement of thermoelectric behavior of this material. This finding indeed will help circumvent the long-standing problem in the fabrication of carbon-nanotube-based ultrafast device.
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