Thermoelectric properties of fullerene-based junctions: a first-principles study

Literature Information

Publication Date 2016-09-08
DOI 10.1039/C6CP04339A
Impact Factor 3.676
Authors

Rui-Ning Wang, Guo-Yi Dong, Shu-Fang Wang, Guang-Sheng Fu, Jiang-Long Wang


View Original

Abstract

This study is built on density functional calculations in combination with the non-equilibrium Green's function, and we probe the thermoelectric transport mechanisms through C60 molecules anchored to Al nano-electrodes in three different ways, such as, the planar, pyramidal, and asymmetric surfaces. When the electrode is switched from the planar and pyramidal surfaces, the electrical conductance (σ) and electron's thermal conductance (κel) decrease almost two orders of magnitude due to the reduction of the molecule–electrode contact coupling, whereas the Seebeck coefficients (S) are reduced by ∼55%. Furthermore, the maximum electron's thermoelectric figure of merit (ZelT = S2σT/κel, assuming a vanishing phonon's thermal conductance) is about 0.12 in the asymmetric junction. In particular, all σ, S, κel, and ZelT increase along with the average temperature (T) in all C60-junctions, although their growth is really quite negligible in the pyramidal junction because the Fermi level is far away from the frontier orbitals. In addition, when the strain increases from the compressive (−1.0 Å) to tensile (1.0 Å) strain, the Seebeck coefficient in the planar junction increases drastically, while the Seebeck coefficients in the asymmetric and pyramidal junctions reach their maximum values at 0.2 Å tensile and −0.4 Å compressive strains, respectively. This is because the Seebeck coefficient is inversely proportional to the magnitudes and proportional to the slopes of the transmission spectrum around the Fermi level. Finally, it is found that the shift of the Fermi level is an effective scheme to obtain the maximum ZelT of any molecular junction, including fullerene-based junctions.

Related Literature

Pressure-induced switching properties of the iron(iii) spin-transition complex [FeIII(3-OMeSalEen)2]PF6

J. Laisney, H. J. Shepherd, L. Rechignat, G. Molnár, E. Rivière, M.-L. Boillot

2018-05-15 Paper

DOI: 10.1039/C8CP02376J

Front cover

Cover

DOI: 10.1039/C8CP90065E

Deep eutectic–water binary solvent associations investigated by vibrational spectroscopy and chemometrics

R. Ahmadi, A. Safavi, Z. Shojaeifard, A. Shahsavar, A. Mohajeri, M. Heydari Dokoohaki, A. R. Zolghadr

2018-06-04 Paper

DOI: 10.1039/C8CP00409A

Mechanistic insights into two-photon-driven photocatalysis in organic synthesis

Marianna Marchini, Andrea Gualandi, Luca Mengozzi, Paola Franchi, Marco Lucarini, Pier Giorgio Cozzi, Vincenzo Balzani, Paola Ceroni

2018-03-08 Paper

DOI: 10.1039/C7CP08011E

Role of the (H2O)n (n = 1–3) cluster in the HO2 + HO → 3O2 + H2O reaction: mechanistic and kinetic studies

Tianlei Zhang, Xinguang Lan, Zhangyu Qiao, Rui Wang, Xiaohu Yu, Qiong Xu, Zhiyin Wang, Linxia Jin, ZhuQing Wang

2018-02-23 Paper

DOI: 10.1039/C8CP00020D

Adsorption of PAHs on interstellar ice viewed by classical molecular dynamics

Eric Michoulier, Aude Simon, Joëlle Mascetti, Céline Toubin

2018-03-06 Paper

DOI: 10.1039/C8CP00593A

You might also like

Compound Q&A

Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?

2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...

7765-11-92-(2-chloroacetamido...
Compound Q&A

Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?

2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...

62176-31-22-(Benzyloxy)-5-brom...
Compound Q&A

What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?

(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...

1159825-48-5(4-Methyl-1,2,5-oxad...
Compound Q&A

What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?

2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...

917985-54-72-(5-Hexylthiophen-2...
Compound Q&A

Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?

While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...

102771-26-64-(8-Methyl-9H-1,3-d...
Compound Q&A

What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?

The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...

851376-80-2tert-butyl 3-hydroxy...
Compound Q&A

How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?

Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...

6844-58-23,5-Diamino-1H-pyraz...
Compound Q&A

How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?

(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...

351019-18-6(6-Fluoro-3-pyridiny...
Compound Q&A

What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?

Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...

10065-79-9Dibenzyl carbonimido...
Compound Q&A

What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?

The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...

74228-83-4(beta,beta,2,3,4,5,6...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.