Effect of electrophilic substitution and destructive quantum interference on the thermoelectric performance in molecular devices. (7th June 2019)

• Record Type: Journal Article
• Authors: Cao, Xuan-Hao; Wu, Dan; Feng, Ye-Xin; Zhou, Wu-Xing; Tang, Li-Ming; Chen, Ke-Qiu
• Is Part Of: Journal of physics. Volume 31:Number 34(2019)
• Publication Date: 2019-06-07
• Subjects: thermoelectric properties -- quantum interference -- molecular device; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ab2299
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: 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.