Modulation of thermoelectric performance of Cn-BTBT molecular junctions by engineering contact geometry

Zhang, Bei; Zhang, Xiaojiao; Zhang, Shidong; Wang, Yunpeng; Dong, Jiwei; Sun, Yaoxing; Ouyang, Fangping

doi:10.1016/j.rinp.2021.104318

Cited by 8 publications

(2 citation statements)

References 48 publications

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“…The thermal conductance is contributed by both the electron thermal conductance (κ el ) and phonon thermal conductance (κ ph ). All models were saturated with hydrogen to avoid the effects of dangling bonds [43][44][45]. Each device has double electrodes with 2 × 2 supercell, The central scattering region is 2 × 8 supercell and their optimized interlayer heights are also shown in figures 1(c)-(f).…”

Section: Calculation Methodsmentioning

confidence: 99%

Interlayer coupling modulated for thermoelectric transport characterization of black arsenic nanoscale devices

Shi,

Xu,

Qiu

et al. 2024

J. Phys.: Condens. Matter

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Modulating interlayer coupling modes can effectively enhance the thermoelectric properties of nano materials or nanoscale devices. By using density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) method, we investigate the thermoelectric properties of zigzag-type black arsenic nanoscale devices with varying interlayer coupling modes. Our results show that altering the interlayer coupling mode significantly modulates the thermoelectric properties of the system. Specifically, we consider four coupling modes with different strengths, by modulating different interlayer overlap patterns. Notably, in the weaker interlayer coupling mode, the system exhibits enhanced thermoelectric properties due to increased interface phonon scattering, reaching a peak value of 2.23 at μ =-0.73eV. Furthermore, we explore the temperature-dependent behavior of each coupling model. The results suggest that the thermoelectric characteristics are more sensitive to temperature variations in the weaker coupling modes. These insights provide valuable guidance for enhancing the thermoelectric performance of nano-scale devices through precise interlayer coupling modulation.

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Section: Calculation Methodsmentioning

confidence: 99%

Interlayer coupling modulated for thermoelectric transport characterization of black arsenic nanoscale devices

Shi,

Xu,

Qiu

et al. 2024

J. Phys.: Condens. Matter

Self Cite

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“…Many studies have shown that the coupling between the electrode and the central molecule can be affected by connected groups of single-molecular devices. [43][44][45] In previous research, it was found that the S atom has a facilitating effect on out-of-plane electronic transport. Each thiophene group has a S atom as well as high electrical conductance.…”

Section: Effects Of Connecting Thiophene Groups On Thermoelectric Pro...mentioning

confidence: 99%

Interface design of the thermoelectric transport properties of phosphorene–tetrathiafulvalene nanoscale devices

Qiu,

Zhang

2023

Phys. Chem. Chem. Phys.

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Effects of interface charge-transfer doping on thermoelectric transport properties of black phosphorene-F4TCNQ nanoscale devices

Dong

Zhang

et al. 2022

Applied Surface Science

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Modulation of thermoelectric performance of Cn-BTBT molecular junctions by engineering contact geometry

Cited by 8 publications

References 48 publications

Interlayer coupling modulated for thermoelectric transport characterization of black arsenic nanoscale devices

Interlayer coupling modulated for thermoelectric transport characterization of black arsenic nanoscale devices

Interface design of the thermoelectric transport properties of phosphorene–tetrathiafulvalene nanoscale devices

Effects of interface charge-transfer doping on thermoelectric transport properties of black phosphorene-F4TCNQ nanoscale devices

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