Effect of electrophilic substitution and destructive quantum interference on the thermoelectric performance in molecular devices

Using density function theory combined with the non-equilibrium Green's function method, the thermoelectric properties of para-Xylene-based molecular devices are investigated. It is found that destructive quantum interference can be triggered in n-type of para-connected para-Xylene-based molecu...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2019-08, Vol.31 (34), p.345303-345303
Main Authors: Cao, Xuan-Hao, Wu, Dan, Feng, Ye-Xin, Zhou, Wu-Xing, Tang, Li-Ming, Chen, Ke-Qiu
Format: Article
Language:English
Subjects:
molecular device
quantum interference
thermoelectric properties
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Summary:Using density function theory combined with the non-equilibrium Green's function method, the thermoelectric properties of para-Xylene-based molecular devices are investigated. It is found that destructive quantum interference can be triggered in n-type of para-connected para-Xylene-based molecular device and can obviously enhance the thermoelectric performance of the devices. Moreover, bridge atom electrophilic substitution can significantly improve the thermoelectric properties of p-type monolayer molecular device. The ZT value of p-type monolayer molecular device with doped electrodes can be optimized to 2.2 at 300 K and 2.8 at 500 K, and n-type bilayer molecular device can achieve the value of 1.2 at 300 K and 2.0 at 500 K. These results offer the information to design the complete molecular thermoelectric device with p-type and n-type of components and to promote the thermoelectric properties of bilayer molecular junctions by employing destructive quantum interference effects.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/ab2299