Tuning the thermoelectric performance of π–d conjugated nickel coordination polymers through metal–ligand frontier molecular orbital alignment

2018 ◽  
Vol 6 (40) ◽  
pp. 19757-19766 ◽  
Author(s):  
Xue Yong ◽  
Wen Shi ◽  
Gang Wu ◽  
Shermin S. Goh ◽  
Shiqiang Bai ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Power Factor ◽  
High Mobility ◽  
Frontier Molecular Orbital ◽  
Phonon Coupling ◽  
Thermoelectric Power Factor ◽  
Square Planar ◽  
Electron Phonon Coupling ◽  
Weak Electron ◽  
Metal Ligand

A good frontier molecular orbital alignment between the square planar metal-tetrasulfide fragment and the organic π-conjugated spacers results in a weak electron-phonon coupling, a high mobility and eventually a higher thermoelectric power factor.

Raman scattering from impurities in semiconductors. II. Special cases

1978 ◽  
Vol 56 (5) ◽  
pp. 560-564
Author(s):  
Robert Barrie ◽  
H. -C. Chow
Keyword(s):  
Raman Scattering ◽  
General Result ◽  
Phonon Scattering ◽  
Phonon Coupling ◽  
Strong Electron ◽  
Impurities In Semiconductors ◽  
Electron Phonon Coupling ◽  
Special Cases ◽  
Weak Electron

Special cases of the general result for Raman scattering from an impurity in a semiconductor are discussed. For weak electron–phonon coupling the zero-phonon and one-phonon scattering intensities are derived. For strong electron–phonon coupling a comparison is made between two different approximations that have been previously used.

Theoretical search for high-performance thermoelectric donor–acceptor copolymers: the role of super-exchange couplings

2020 ◽  
Vol 8 (41) ◽  
pp. 21852-21861
Author(s):  
Xue Yong ◽  
Gang Wu ◽  
Wen Shi ◽  
Zicong Marvin Wong ◽  
Tianqi Deng ◽  
...  
Keyword(s):  
Effective Mass ◽  
Power Factor ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Thermoelectric Power Factor ◽  
Hole Effective Mass ◽  
Donor Acceptor ◽  
Weak Electron

First-principles calculations of a series of representing D–A copolymers demonstrated the strong Super-Exchange couplings induce not only small hole effective mass but also weak electron-phonon couplings, and eventually high thermoelectric power factor.

scholarly journals High mobility and high thermoelectric power factor in epitaxial ScN thin films deposited with plasma-assisted molecular beam epitaxy

2020 ◽  
Vol 116 (15) ◽  
pp. 152103 ◽  
Author(s):  
Dheemahi Rao ◽  
Bidesh Biswas ◽  
Eduardo Flores ◽  
Abhijit Chatterjee ◽  
Magnus Garbrecht ◽  
...  
Keyword(s):  
Thin Films ◽  
Molecular Beam Epitaxy ◽  
Thermoelectric Power ◽  
Power Factor ◽  
Molecular Beam ◽  
High Mobility ◽  
Thermoelectric Power Factor

scholarly journals Electronic structure and weak electron-phonon coupling inTaB2

2001 ◽  
Vol 64 (14) ◽  
Author(s):  
H. Rosner ◽  
W. E. Pickett ◽  
S.-L. Drechsler ◽  
A. Handstein ◽  
G. Behr ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Weak Electron

scholarly journals Weak Electron Phonon Coupling and Deep Level Impurity for High Thermoelectric Performance Pb1− x Ga x Te

2018 ◽  
Vol 8 (21) ◽  
pp. 1800659 ◽  
Author(s):  
Xianli Su ◽  
Shiqiang Hao ◽  
Trevor P. Bailey ◽  
Si Wang ◽  
Ido Hadar ◽  
...  
Keyword(s):  
Deep Level ◽  
Thermoelectric Performance ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Weak Electron ◽  
Deep Level Impurity

Carbodithioato derivatives of weak nitrogenous nucleophiles. I. Electronic structure and ground state properties of Ni(II) amide N-carbodithioates

1989 ◽  
Vol 67 (5) ◽  
pp. 902-909 ◽  
Author(s):  
C. C. Hadjikostas ◽  
G. A. Katsoulos ◽  
M. P. Sigalas ◽  
C. A. Tsipis
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Metal Ion ◽  
Chemical Reactivity ◽  
Frontier Molecular Orbital ◽  
The Novel ◽  
Substitution Reactions ◽  
Square Planar ◽  
Elemental Analyses ◽  
Derivatives Of

Nickel(II) complexes of the general type [Ni(S2CN(COR′)R)2] have been synthesized by the reaction of the appropriate Ni(II) N-alkyldithiocarbamate with acetic anhydride or benzoyl chloride in the presence of triethylamine. The complexes obtained were identified and characterized by elemental analyses, conductivity measurements, and ir and electronic spectra. It was concluded that the bonding mode of the dithiocarbamato ligands to the metal ion is not altered by the acylation reaction, the chromophore remaining square-planar NiS4. Moreover, EHMO-SCCC calculations have been used in the analysis of electronic structure, and related properties of the novel compounds. From the calculated molecular orbital description of the complexes and the frontier molecular orbital approach of chemical reactivity, plausible mechanisms of their formation reactions have been deduced. Keywords: Ni(II) amide N-carbodithioates, N-alkyldithiocarbamates, dithiocarbimates, electrophilic substitution reactions, EHMO-SCCC calculations.

scholarly journals Unusually weak electron-phonon coupling in the Shockley surface state on Pd(111)

2009 ◽  
Vol 80 (4) ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
R. Heid ◽  
V. M. Silkin ◽  
A. Melzer ◽  
K. P. Bohnen ◽  
...  
Keyword(s):  
Surface State ◽  
Phonon Coupling ◽  
Electron Phonon Coupling ◽  
Shockley Surface State ◽  
Weak Electron
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