Dramatic Influence of the Electronic Structure on the Conductivity through Open‐ and Closed‐Shell Molecules

Crivillers, Núria; Munuera, Carmen; Mas‐Torrent, Marta; Simão, Cláudia; Bromley, Stefan T.; Ocal, Carmen; Rovira, Concepció; Veciana, Jaume

doi:10.1002/adma.200801707

Cited by 43 publications

(48 citation statements)

References 39 publications

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“…We note that these singly occupied/unoccupied levels (SO and SU) participate in a number of important phenomena in TAM-based materials, such as colour absorption bands, 8 fluorescence 6 or enhanced single molecule electrical conductivities. 7 Therefore, the results of Fig. 6 demonstrate that it would be possible to finely tune optical and electrical ( e.g.…”

Section: Resultsmentioning

confidence: 83%

“…Due to the steric protection provided by the three aryl rings, TAMs display high radical stability which has allowed chemists to synthesize more than hundred TAM derivatives that have been used for different applications and as building blocks for multi-functional materials and devices. 4,5 The radical π-conjugation in TAMs is responsible for many of their key characteristics such as fluorescence, 6 enhanced electrical conductivities, 7 redox-activity 8,9 and magnetoresistance phenomena. 10 As a consequence, TAMs have been utilized for the preparation of organic magnets, 12–14 non-volatile memory devices, 8 molecular wires, 10,15 switchable surfaces, 9 dynamic-nuclear polarization components, 16 organic light emitting diodes 17 and nano-porous magnetic sensors, 18 among others.…”

Section: Introductionmentioning

confidence: 99%

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Design of multi-functional 2D open-shell organic networks with mechanically controllable properties

et al. 2017

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Section: Resultsmentioning

confidence: 83%

Section: Introductionmentioning

confidence: 99%

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties

et al. 2017

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“…In fact, the calculated current-voltage characteristics shown in Figure 8f indicate that, in the low-bias regime, the current through the neutral radical is about two orders of magnitude higher compared to the undoped molecule. [174] Recent experimental results support the validity of this concept [179] and a number of other experimental observations hint towards the important role played by radicals for charge transport through single molecules and in molecular electronics. [174,[180][181][182][183][184][185][186] …”

Section: The Role Of the Molecular Backbone-polarizabilitymentioning

confidence: 89%

Modeling the Electronic Properties of π‐Conjugated Self‐Assembled Monolayers

2010

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The modification of electrode surfaces by depositing self-assembled monolayers (SAMs) provides the possibility for controlled adjustment of various key parameters in organic and molecular electronic devices. Most important among them are the work function of the electrode and the relative alignment of its Fermi level with the conducting states in the SAM itself and with those in a subsequently deposited organic semiconductor. For the efficient application of such interface modifications it is crucial to reach a proper understanding of the relation between the chemical structure of a molecule, its molecular electronic characteristics, and the properties of the SAM formed by such molecules. Over the past years, quantum-mechanical calculations have proven to be a valuable tool for reaching a fundamental understanding of the relevant structure-property relations. Here, we provide a review over the field and report on recent progress in the modeling of the interfacial electronic properties of pi-conjugated SAMs. In addition to the insight that can be gained from simple electrostatic considerations, we focus on the quantum-mechanical description of the roles played by substituents, molecular backbones, chemical anchoring groups, and the packing density of molecules on the surface. Furthermore, we explicitly address the energy-level alignment at the interface between a prototypical organic semiconductor and a SAM-covered metal electrode and describe an approach suitable for extending the metallic character of the substrate onto the monolayer.

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“…A paramagnetic and electronically switchable compound that has attracted a great deal of attention during the last decades in the field of molecular electronics and spintronics is the perchlorotriphenylmethyl (PTM) radical (see Figure ), with many derivatives studied in solution,,, crystals,,, under the form of Self‐Assembled Monolayers (SAMs),, or in molecular junctions ,,. These radical systems exhibit a high chemical and thermal stability and present very different electronic, optical, and magnetic properties compared to the corresponding closed‐shell or anionic forms.…”

Section: Introductionmentioning

confidence: 99%

Design of Perchlorotriphenylmethyl (PTM) Radical‐Based Compounds for Optoelectronic Applications: The Role of Orbital Delocalization

et al. 2018

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Perchlorotriphenylmethyl (PTM) radical-based compounds are widely exploited as molecular switching units. However, their application in optoelectronics is limited by the fact that they exhibit intense absorption bands only in a narrow range of the UV region around 385 nm. Recent experimental works have reported new PTM based compounds which present a broad absorption in the visible region although the origin of this behavior is not fully explained. In this context, Time-Dependent Density Functional Theory (TD-DFT) calculations have been performed to rationalize the optical properties of these compounds. Moreover, a new compound based on PTM disubstituted with bistriazene units has been synthetized and characterized to complete the set of available experimental data on related compounds. The results point to the delocalization of the Highest Occupied Molecular Orbital (HOMO) of the substituents along the PTM core as the origin of the new high absorption bands in the visible region. As a consequence, the absorption of the PTM-based compounds can be tuned via the choice of the nature of the donor substituent, type of connection, and number of substituents.

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Dramatic Influence of the Electronic Structure on the Conductivity through Open‐ and Closed‐Shell Molecules

Cited by 43 publications

References 39 publications

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties

Modeling the Electronic Properties of π‐Conjugated Self‐Assembled Monolayers

Design of Perchlorotriphenylmethyl (PTM) Radical‐Based Compounds for Optoelectronic Applications: The Role of Orbital Delocalization

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