| Cite this article as: Liu Yi-Wei,Qiu Yi-Feng,Zhang Bei. Theoretical study on heat/electric transport properties of TCNQ molecular junction with graphene electrode [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 036002 (in Chinese) |
| Theoretical study on heat/electric transport properties of TCNQ molecular junction with graphene electrode |
| Hits 292 Download times 131 Received:April 25, 2023 Revised:May 09, 2023 |
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| DOI
10.19855/j.1000-0364.2025.036002 |
| Key Words
Zigzag-graphene nanoribbon TCNQ molecule Spin transport property Spin filtering effect |
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| Abstract
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| The thermal/electrical transport properties of 7,7,8,8-Tetracyanoquinodimethane (TCNQ) molecules based on graphene electrodes were systematically studied by density functional theory and non-Green's equilibrium function. The results show that with the change of the number of TCNQ molecules，the phonon transmission coefficient of the system decreases obviously，and the phonon transmission behavior is greatly inhibited. At the same time，electron transport is also inhibited to some extent. With the increase of the number of molecules，the thermoelectric properties of molecular junction are improved. The thermoelectric value (ZT) of 1TCNQ is 0.016，and that of 2TCNQ is increased by one order of magnitude，reaching 0.11. Finally，we studied the spin transport properties of molecular junctions that depend on the number of molecular junctions. We found that TCNQ molecular junctions have a significant spin filtration effect，and the filtration capacity increases with the increase of the number of TCNQ molecules. This work can provide theoretical basis and data support for the experimental preparation of molecular thermoelectric devices. |
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