A Novel Way to Enhance the Thermoelectric Efficiency of Carbon Nanotube through Cobaltocene‐decamethyl Cobaltocene Encapsulation,ChemistrySelect

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A Novel Way to Enhance the Thermoelectric Efficiency of Carbon Nanotube through Cobaltocene‐decamethyl Cobaltocene Encapsulation
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-01-30 , DOI: 10.1002/slct.201904866
Sayantanu Koley ₁ , Sabyasachi Sen ₂ , Swapan Chakrabarti ₁

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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 10³. 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.

中文翻译：

通过钴茂-十甲基钴茂金属封装提高碳纳米管热电效率的新方法

在此，我们以因子一样大报告一种新颖的方式，以提高碳纳米管的优值（ZT）（CNT）的热电为10 ³。我们对（17，0）CNT的基于非平衡格林函数的密度泛函理论研究证明，当通过钴茂金属和十甲基钴茂金属的封装破坏材料的对称性时，CNT ZT的巨大变化是可能的。计算结果还表明，原始的碳纳米管是ap型热电材料，经过这种封装后变成了n型材料。详细分析表明，ZT显着提高的原因主要归因于相对于原始CNT，钴茂部分包封的CNT的电导率急剧上升。我们注意到，对称破坏导致消除了HOMO（最高占据分子轨道），HOMO-1和LUMO（最低未占据分子轨道）的简并性，

更新日期：2020-01-31

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