Ground-state electronic properties of the charge transfer molecular crystal NMP-TCNQ. I. One-dimensional treatment including electron correlation

1976 ◽  
Vol 9 (16) ◽  
pp. 3073-3086 ◽  
Author(s):  
S Suhai
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Electron Correlation ◽  
Ground State ◽  
Molecular Crystal ◽  
One Dimensional

Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

2022 ◽  
Author(s):  
Hui Jiang ◽  
Jun Ye ◽  
Peng Hu ◽  
Shengli Zhu ◽  
Yanqin Liang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Electronic Properties ◽  
Single Crystals ◽  
Organic Semiconductors ◽  
Crystal Engineering ◽  
Molecular Crystal ◽  
Growth Direction ◽  
Weak Charge ◽  
Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

Construction and electronic properties of carbon nanotube hybrids with conjugated cubic silsesquioxane

2015 ◽  
Vol 39 (11) ◽  
pp. 8405-8415 ◽  
Author(s):  
Kai Xu ◽  
Weihong Lin ◽  
Jiancheng Wu ◽  
Jun Peng ◽  
Yuxiu Xing ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Carbon Nanotube ◽  
Electronic Properties ◽  
Synergistic Effects ◽  
One Dimensional

Hierarchical zero-dimensional cubic silsesquioxane/one-dimensional SWNT hybrids provided excellent charge transfer and synergistic effects compared to both SWNTs and OASQ.

scholarly journals Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

2018 ◽  
Author(s):  
Tim Gould ◽  
Stefano Pittalis ◽  
Leeor Kronik
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Molecular Model ◽  
Exchange Theory ◽  
Exact Results ◽  
Dissociation Curve ◽  
Excitation Energies ◽  
One Dimensional ◽  
Exactly Solvable ◽  
Ground State Energies

By studying the lowest excitations of an exactly solvable one-dimensional \SP{}{soft-Coulomb} molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [Gould and Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.<br><br>

scholarly journals Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

2018 ◽  
Author(s):  
Tim Gould ◽  
Stefano Pittalis ◽  
Leeor Kronik
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Molecular Model ◽  
Exchange Theory ◽  
Exact Results ◽  
Dissociation Curve ◽  
Excitation Energies ◽  
One Dimensional ◽  
Exactly Solvable ◽  
Ground State Energies

By studying the lowest excitations of an exactly solvable one-dimensional \SP{}{soft-Coulomb} molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies obtained by using the exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [Gould and Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.<br><br>

Structure and Physical Properties of EDT-TTF Salts

1997 ◽  
Vol 488 ◽  
Author(s):  
Tetsuo Kondo ◽  
Lyudmila A. Kushch ◽  
Hideki Yamochi ◽  
Gunzi Saito
Keyword(s):  
Activation Energy ◽  
Charge Transfer ◽  
Band Structure ◽  
Electron Correlation ◽  
Room Temperature ◽  
Structural Deformation ◽  
Strong Electron Correlation ◽  
Strong Electron ◽  
One Dimensional ◽  
Charge Transfer Salts

AbstractCharge-transfer salts of EDT-TTF with tetrahedral anions MX4 (M=Fe, Ga ; X=Cl, Br) were prepared. They are isostructural to each other (monoclinic P21/m) with the stoichiometry of 2:1. All of them are semiconductors having the conductivity at room temperature of 5 to 9 Scm−1 and activation energy of 40 to 170 meV. Since the calculated band structure of them indicate that they should be quasi one-dimensional metals, they were discussed from the point of structural deformation and strong electron correlation.

scholarly journals Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

2018 ◽  
Author(s):  
Tim Gould ◽  
Stefano Pittalis ◽  
Leeor Kronik
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Molecular Model ◽  
Exchange Theory ◽  
Dissociation Curve ◽  
Excitation Energies ◽  
One Dimensional ◽  
Exactly Solvable ◽  
Ground State Energies ◽  
Proof Of Principle

Paper providing a proof-of-principle that ensemble DFT can reproduce difficult charge transfer physics.<br><br> By studying the lowest excitations of an exactly solvable one-dimensional molecular model, we show that components of Kohn-Sham ensembles can be used to describe charge transfers. Furthermore, we compute the approximate excitation energies obtained by using thee exact ensemble densities in the recently formulated ensemble Hartree-exchange theory [Gould and Pittalis, Phys. Rev. Lett. 119, 243001 (2017)]. Remarkably, our results show that triplet excitations are accurately reproduced across a dissociation curve in all cases tested, even in systems where ground state energies are poor due to strong static correlations. Singlet excitations exhibit larger deviations from exact results but are still reproduced semi-quantitatively.<br><br>

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