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Thermoelectricity in B80-based single-molecule junctions: First-principles investigation

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Abstract

Thermoelectricity is a thermorelated property that is of great importance in single-molecule junctions. The electrical conductance (σ), electron-derived thermal conductance (κel) and Seebeck coefficient (S) of B80-based single-molecule junctions are investigated by using density functional theory in combination with non-equilibrium Green’s function. When the distance between the left/right electrodes is 11.4 Å, the relationship between σ and κel obeys the Wiedemann–Franz law very well because of the strong hybridization between B80 molecular orbitals and the surface states of Au electrodes. Furthermore, the calculated Lorenz number is close to the famous value in metal or degenerate semiconductors. In addition, S is only −19.09 μV/K at 300 K, thus leading to the smaller electron’s thermoelectric figure of merit (ZelT = S2σT/κel). Interestingly, the strain and chemical potential can modulate B80-based single-molecule junctions from n-type to p-type when the compressive strain reaches −0.6 Å or the chemical potential shifts to −0.16 eV. This might be attributed that S reflects the asymmetry in the electrical conductance with respect to the chemical potential and is proportional to the slopes of the transmission spectrum.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China under Grant Nos. 61704044, 11547170, 51772297, and 11464052, the Natural Science Foundation of Hebei Province under Grant No. A2017201219, and the Educational Commission of Hebei Province under Grant No. ZD2018030. The calculations were supported by the High-Performance Computing Center of Hebei University and the Institute of Engineering Thermophysics, Chinese Academy of Sciences.

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  1. These authors contributed equally to this work.

Authors and Affiliations

  1. Hebei Key Lab of Optic-Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding, 071002, China

    Ying-Xiang Zhen & Rui-Ning Wang

  2. Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing, 100190, China

    Ming Yang

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  1. Ying-Xiang Zhen
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Correspondence to Rui-Ning Wang.

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Zhen, YX., Yang, M. & Wang, RN. Thermoelectricity in B80-based single-molecule junctions: First-principles investigation. Front. Phys. 14, 23603 (2019). https://doi.org/10.1007/s11467-018-0865-0

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