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

doi:10.1007/s11467-018-0865-0

Frontiers of Physics

2019, Vol. 14

Issue (2): 23603 https://doi.org/10.1007/s11467-018-0865-0

本期目录

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

Ying-Xiang Zhen¹, Ming Yang², Rui-Ning Wang¹(

)

¹. Hebei Key Lab of Optic-Electronic Information and Materials, College of Physics Science and Technology, Hebei University, Baoding 071002, China
². Institute of Engineering Thermophysics, Chinese Academy of Sciences, Beijing 100190, China

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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 (κ_el) 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 κ_el 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 (Z_elT = S²σT/κ_el). 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.

Key words： thermoelectricity single-molecule junction non-equilibrium Green function

收稿日期: 2018-03-25 出版日期: 2018-10-22

Corresponding Author(s): Rui-Ning Wang

引用本文:

. [J]. Frontiers of Physics, 2019, 14(2): 23603.
Ying-Xiang Zhen, Ming Yang, Rui-Ning Wang. Thermoelectricity in B₈₀-based single-molecule junctions: First-principles investigation. Front. Phys. , 2019, 14(2): 23603.

链接本文:

https://academic.hep.com.cn/fop/CN/10.1007/s11467-018-0865-0
https://academic.hep.com.cn/fop/CN/Y2019/V14/I2/23603

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