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A Novel Way to Enhance the Thermoelectric Efficiency of Carbon Nanotube through Cobaltocene‐decamethyl Cobaltocene Encapsulation
Author(s) -
Koley Sayantanu,
Sen Sabyasachi,
Chakrabarti Swapan
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904866
Subject(s) - cobaltocene , homo/lumo , carbon nanotube , thermoelectric effect , density functional theory , materials science , nanotube , thermoelectric materials , nanotechnology , chemical physics , chemistry , computational chemistry , chemical engineering , metallocene , composite material , molecule , organic chemistry , thermodynamics , physics , engineering , polymerization , polymer
Herein, we report a novel way to enhance the thermoelectric figure of merit (ZT) of carbon nanotube (CNT) by a factor as large as of 10 3 . Our non‐equilibrium Green's function based density functional theory study on a (17, 0) CNT proved that such a huge change in the ZT of CNT is possible when the symmetry of the material is broken by a combination of cobaltocene and decamethyl cobaltocene encapsulation. The calculations also indicate that pristine carbon nanotube, which is a p‐type thermoelectric material, turns into an n‐type material upon such encapsulation. The detail analyses reveal that the reason behind this remarkable enhancement of ZT is mainly attributed to the sharp rise in the electrical conductance of cobaltocene moiety encapsulated CNT with respect to pristine CNT. We have noticed that symmetry breaking has resulted in the removal of degeneracy of HOMO (highest occupied molecular orbital), HOMO‐1 and LUMO (lowest unoccupied molecular orbital), LUMO+1 which eventually leads to a significant decrease in the HOMO‐LUMO gap of the system and subsequently a 400 times increase in the overall electrical conductance of the thermoelectric device.