Electronic engineering of a tetrathiafulvalene charge-transfer salt <i>via</i> reduced symmetry induced by combined substituents

Kiyota, Yasuhiro; Jeon, Ie‐Rang; Jeannin, Olivier; Beau, Maxime; Kawamoto, Tadashi; Alemany, Pere; Canadell, Enric; Mori, Takehiko; Fourmigué, Marc

doi:10.1039/c9cp04320a

Cited by 11 publications

(11 citation statements)

References 57 publications

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“…All calculations included a Hubbard correction term Ueff = U − J = 6.0 eV for the sulfur 3p states. 65 In previous work 66 we have found that this U term on sulfur atoms is needed for appropriately describing the electronic structure of TTF-TCNQ and related molecular solids where accurate experimental information on the bandwidth and charge transfer is available. Only the valence electrons are considered in the calculation, with the core being replaced by norm-conserving scalar relativistic pseudopotentials 67 factorized in the Kleinman-Bylander form.…”

Section: Band Structure Calculationsmentioning

confidence: 99%

Conducting chiral nickel(ii) bis(dithiolene) complexes: structural and electron transport modulation with the charge and the number of stereogenic centres

et al. 2021

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Section: Band Structure Calculationsmentioning

confidence: 99%

Conducting chiral nickel(ii) bis(dithiolene) complexes: structural and electron transport modulation with the charge and the number of stereogenic centres

et al. 2021

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“…All calculations included a Hubbard correction term Ueff = U − J = 6.0 eV for the S 3p and Se 4p states. 54 In previous work 55 we have found that this U term on the chalcogen atoms is needed for appropriately describing the electronic structure of molecular conductors were accurate experimental information on the bandwidth and charge transfer is available. Only the valence electrons are considered in the calculation, with the core being replaced by norm-conserving scalar relativistic pseudopotentials 56 factorized in the Kleinman-Bylander form.…”

Section: Electronic Structure Calculationsmentioning

confidence: 99%

Mixed-valence gold bis(diselenolene) complex turning metallic under pressure

et al. 2021

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“…All calculations included a Hubbard correction term U e ff = 6.0 eV for the S 3p and Se 4p states . In a previous work, we have found that this U term on the chalcogen atoms is needed for appropriately describing the electronic structure of molecular conductors where accurate experimental information on the bandwidth and charge transfer is available. Only the valence electrons are considered in the calculation, with the core being replaced by norm-conserving scalar relativistic pseudopotentials factorized in the Kleinman–Bylander form .…”

Section: Methodsmentioning

confidence: 99%

Mixed-Valence Conductors from Ni Bis(diselenolene) Complexes with a Thiazoline Backbone

et al. 2023

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Highly conducting, mixed-valence, multi-component nickel bis(diselenolene) salts were obtained by electrocrystallization of the monoanionic species [Ni(Me-thiazds)2]−1 (Me-thiazds: N-methyl-1,3-thiazoline-2-thione-4,5-diselenolate), with 1:2 and 1:3 stoichiometries depending of the counter ion used (Et4N+ and nBu4N+ vs Ph4P+, respectively). This behavior strongly differs from that of the corresponding monoanionic dithiolene complexes whose oxidation afforded the single component neutral species. This provides additional rare examples of mixed-valence conducting salts of nickel diselenolene complexes, only known in two examples with the dsit (1,3-dithiole-2-thione-4,5-diselenolate) and dsise (1,3-dithiole-2-selone-4,5-diselenolate) ligands. The mixed-valence salts form highly dimerized or trimerized bi- and trimetallic units, rarely seen with such nickel complexes. Transport measurements under a high pressure (up to 10 GPa) and band structure calculations confirm the semiconducting character of [Ph4P][Ni(Me-thiazds)2]3 and the quasi metallic character of [Et4N][Ni(Me-thiazds)2]2 and [NBu4] x [Ni(Me-thiazds)2]2 salts (0 < x < 1).

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Electronic engineering of a tetrathiafulvalene charge-transfer salt via reduced symmetry induced by combined substituents

Abstract: A 1 : 1 metallic charge-transfer salt is obtained by cosublimation of (Z,E)-(SMe)2Me2TTF and TCNQ.

Cited by 11 publications

References 57 publications

Conducting chiral nickel(ii) bis(dithiolene) complexes: structural and electron transport modulation with the charge and the number of stereogenic centres

Conducting chiral nickel(ii) bis(dithiolene) complexes: structural and electron transport modulation with the charge and the number of stereogenic centres

Mixed-valence gold bis(diselenolene) complex turning metallic under pressure

Mixed-Valence Conductors from Ni Bis(diselenolene) Complexes with a Thiazoline Backbone

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