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Special Issue:
SPECIAL TOPIC — Artificial intelligence and smart materials innovation: From fundamentals to applications
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| SPECIAL TOPIC — Artificial intelligence and smart materials innovation: From fundamentals to applications |
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Interfacial design and thermoelectric properties of C3N4-C20 molecular junctions based on quantum interference |
| Shutao Hu(胡澍涛)1,†, Meng Qian(钱萌)1,†, Gang Zhang(张刚)2,‡, and Bei Zhang(张蓓)1,§ |
1 School of Physics Science and Technology, Xinjiang University, Urumqi 830017, China;
2 Changsanjiao Research Institute, Beijing Institute of Technology, Jiaxing 314001, China |
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Abstract Quantum interference effect serves as a critical strategy for addressing incorrect energy level alignment between frontier molecular orbitals and electrodes in molecular junctions. Weak-coupling structures offer an effective approach to suppress phonon thermal conductance. The thermoelectric properties of pure C$_{3}$N$_{4}$ nanoribbon devices and C$_{3}$N$_{4}$-C$_{20}$ molecular junctions are systematically investigated based on density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) formalism. The results show that pure C$_{3}$N$_{4}$ nanoribbon devices have superior charge transport capabilities and excellent Seebeck coefficients. A remarkable thermoelectric figure of merit ($ZT=0.98$) is achieved near 0.09 eV. The pronounced scattering effect induced by embedding a C$_{20}$ molecule in the center of the C$_{3}$N$_{4}$ nanoribbon significantly suppresses phonon transport. A maximum ZT value of 1.68 is observed at 0.987 eV. The electron mobility of C$_{3}$N$_{4}$-C$_{20}$-par is effectively increased due to quantum interference effect which greatly improves the alignment between the C$_{20}$ molecule's frontier orbital energy level and C$_{3}$N$_{4}$ electrodes. The C$_{3}$N$_{4}$-C$_{20}$-van der Waals (vdW) molecular junction allows very few phonons to pass through the C$_{20}$ molecule from the left electrode to the right electrode. As a result, the C$_{3}$N$_{4}$-C$_{20}$-vdW junction achieves an excellent ZT value of 3.82 near the Femi level.
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Received: 02 March 2025
Revised: 03 April 2025
Accepted manuscript online: 09 April 2025
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PACS:
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89.20.Bb
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(Industrial and technological research and development)
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31.15.E
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(Density-functional theory)
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73.50.Lw
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(Thermoelectric effects)
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73.63.-b
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(Electronic transport in nanoscale materials and structures)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 12164046). |
Corresponding Authors:
Gang Zhang, Bei Zhang
E-mail: gangzhang2006@gmail.com;zhb@xju.edu.cn
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Cite this article:
Shutao Hu(胡澍涛), Meng Qian(钱萌), Gang Zhang(张刚), and Bei Zhang(张蓓) Interfacial design and thermoelectric properties of C3N4-C20 molecular junctions based on quantum interference 2025 Chin. Phys. B 34 068903
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