Tuning the thermoelectric properties of metallo-porphyrins

Al-Galiby, Qusiy; Sadeghi, Hatef; Algharagholy, Laith; Grace, Iain; Lambert, Colin J.

doi:10.1039/c5nr06966a

Cited by 38 publications

(29 citation statements)

References 50 publications

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“…The attraction of single‐molecule electronics has arisen from their potential for sub 10 nm electronic switches and rectifiers and from their provision of sensitive platforms for single‐molecule sensing . In recent years, the potential of self‐assembled monolayers for removing heat from nanoelectronic devices and thermoelectrically converting waste heat into electricity has also been recognized .…”

Section: Introductionmentioning

confidence: 99%

Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wires

Famili

Grace

Al-Galiby

et al. 2017

Adv Funct Materials

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The design of thermoelectric materials for the efficient conversion of waste heat into electricity requires simultaneous tuning of their electrical and thermal conductance. A comparative theoretical study of electron and phonon transport in thiophene and ethylenedioxythiophene (EDOT) based molecular wires is performed. It is shown that modifying thiophene by substituting ethylenedioxy enhances the thermoelectric figure of merit ZT for molecules of the same length. Furthermore, it is demonstrated that the electrical conductance of EDOT-based wires decays more slowly with length than that of thiophene-based wires and that their thermal conductance is lower. The room-temperature ZT of undoped EDOT is found to be rather low. However, doping of EDOT by the electron acceptor tolunenesulfunate increases the Seebeck coefficient and electrical conductance, while decreasing the thermal conductance, leading to a thermoelectric figure of merit as high as ZT = 2.4.The ORCID identification number(s) for the author(s) of this article can be found under https://doi.org/10.1002/adfm.201703135. Figure 6. a) Toluenesulfonate (TOS) and b) EDOT:TOS in the junction and the comparison between the logarithm of conductance, c) Seebeck coefficient, and d) the ZT of E3 in a doped and undoped state. www.afm-journal.de www.advancedsciencenews.com 1703135 (6 of 6)

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Section: Introductionmentioning

confidence: 99%

Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wires

Famili

Grace

Al-Galiby

et al. 2017

Adv Funct Materials

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Section: Thermoelectric Properties Of Molecular Junctionsmentioning

confidence: 99%

Section: Theoretical Studiesmentioning

confidence: 99%

Thermal and Thermoelectric Properties of Molecular Junctions

Wang

Meyhöfer

Reddy

2019

Adv Funct Materials

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Molecular junctions (MJs) represent an ideal platform for studying charge and energy transport at the atomic and molecular scale and are of fundamental interest for the development of molecular‐scale electronics. While tremendous efforts have been devoted to probing charge transport in MJs during the past two decades, only recently advances in experimental techniques and computational tools have made it possible to precisely characterize how heat is transported, dissipated, and converted in MJs. This progress is central to the design of thermally robust molecular circuits and high‐efficiency energy conversion devices. In addition, thermal and thermoelectric studies on MJs offer unique opportunities to test the validity of classical physical laws at the nanoscale. A brief survey of recent progress and emerging experimental approaches in probing thermal and thermoelectric transport in MJs is provided, including thermal conduction, heat dissipation, and thermoelectric effects, from both a theoretical and experimental perspective. Future directions and outstanding challenges in the field are also discussed.

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“…The calculated transmission spectra at PBE level (Figure 7 left) and PBE+U (U = 4.0 eV for iron 3d orbitals, Figure 7 right) for [Fe(tzpy) 2 (NCS) 2 ] complexshow similar peaks than those provided for the previously analyzed method with equivalent functionals. It is worth noting that another representation of transport properties commonly employed with the Gollum program is to analyze the dependence of the G conductance with the Fermi level value [52,53]. This representation is employed because it is well-known drawback that the calculated Fermi level values with common DFT functionals are usually non-accurate, especially taking into account that the transport properties are highly dependent of a small energy shift of the transmission peaks.…”

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confidence: 99%

DFT approaches to transport calculations in magnetic single-molecule devices

2016

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Electron transport properties of single-molecule devices based on the [Fe(tzpy) 2 (NCS) 2 ] complex placed between two gold electrodes have been explored using three different atomistic DFT methods. This kind of single-molecule devices are quite appealing because they can present magnetoresistance effects at room temperature. The three employed computational approaches are:(i) self-consistent non-equilibrium Green functions (NEGF) with periodic models that can be described as the most accurate between the state-of-art methods, and two non self-consistent NEGF approaches using either periodic or non periodic description of the electrodes (ii and iii). The analysis of the transmission spectra obtained with the three methods indicate that they provide similar qualitative results. To obtain a reasonable agreement with the experimental data, it is mandatory to employ density functionals beyond the commonly employed GGA (i.e. hybrid) or to include on-site corrections for the Coulomb repulsion (GGA+U method).

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Tuning the thermoelectric properties of metallo-porphyrins

Cited by 38 publications

References 50 publications

Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wires

Toward High Thermoelectric Performance of Thiophene and Ethylenedioxythiophene (EDOT) Molecular Wires

Thermal and Thermoelectric Properties of Molecular Junctions

DFT approaches to transport calculations in magnetic single-molecule devices

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