The impact of molecular stacking interactions on the electronic structure and charge transport properties in distyrylbenzene (DSB-) based D–A complexes: a theoretical study

Chen, Xi; Bai, Fu‐Quan; Wang, Haitao; Zhang, Hongxing; Tang, Yuliang

doi:10.1039/c5ra06497j

Cited by 15 publications

(6 citation statements)

References 60 publications

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“…Por sus investigaciones y la importancia de su descubrimiento, entre otras, se hicieron merecedores del premio Nobel de Química en el año 2000. Hoy, se conoce que los SO tienen flexibilidad mecánica y estructural, bajo peso y facilidad de fabricación y ensamblaje respecto a los semiconductores inorgánicos (Chen, Bai, Wang, Zhang y Tang, 2015). Estas y otras ventajas han hecho que el diseño, la síntesis y el uso de semiconductores orgánicos (SO) sean objeto de numerosos estudios teóricos y experimentales.…”

Section: Introductionunclassified

Organic Donor–Acceptor Complexes as Novel Organic Semiconductors

et al. 2017

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Organic donor-acceptor (DA) complexes have attracted wide attention in recent decades, resulting in the rapid development of organic binary system electronics. The design and synthesis of organic DA complexes with a variety of component structures have mainly focused on metallicity (or even superconductivity), emission, or ferroelectricity studies. Further efforts have been made in high-performance electronic investigations. The chemical versatility of organic semiconductors provides DA complexes with a great number of possibilities for semiconducting applications. Organic DA complexes extend the semiconductor family and promote charge separation and transport in organic field-effect transistors (OFETs) and organic photovoltaics (OPVs). In OFETs, the organic complex serves as an active layer across extraordinary charge pathways, ensuring the efficient transport of induced charges. Although an increasing number of organic semiconductors have been reported to exhibit good p- or n-type properties (mobilities higher than 1 or even 10 cm V s), critical scientific challenges remain in utilizing the advantages of existing semiconductor materials for more and wider applications while maintaining less complicated synthetic or device fabrication processes. DA complex materials have revealed new insight: their unique molecular packing and structure-property relationships. The combination of donors and acceptors could offer practical advantages compared with their unimolecular materials. First, growing crystals of DA complexes with densely packed structures will reduce impurities and traps from the self-assembly process. Second, complexes based on the original structural components could form superior mixture stacking, which can facilitate charge transport depending on the driving force in the coassembly process. Third, the effective use of organic semiconductors can lead to tunable band structures, allowing the operation mode (p- or n-type) of the transistor to be systematically controlled by changing the components. Finally, theoretical calculations based on cocrystals with unique stacking could widen our understanding of structure-property relationships and in turn help us design high-performance semiconductors based on DA complexes. In this Account, we focus on discussing organic DA complexes as a new class of semiconducting materials, including their design, growth methods, packing modes, charge-transport properties, and structure-property relationships. We have also fabricated and investigated devices based on these binary crystals. This interdisciplinary work combines techniques from the fields of self-assembly, crystallography, condensed-matter physics, and theoretical chemistry. Researchers have designed new complex systems, including donor and acceptor compounds that self-assemble in feasible ways into highly ordered cocrystals. We demonstrate that using this crystallization method can easily realize ambipolar or unipolar transport. To further improve device performance, we propose several design strategies, such a...

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Section: Introductionunclassified

Organic Donor–Acceptor Complexes as Novel Organic Semiconductors

et al. 2017

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“…In addition, the syn‐type configuration should be more beneficial to the charge transport than the anti‐type configuration. The substituted corannulenes and sumanenes on one side of the benzylic or phenylic position, such as C‐2CF3, S‐2CF3 and S‐O, should possess less steric hindrance effect and moderate electrostatic interactions than the five alternating substituted ones. Thus, it can be synthesized more easily as charge transfer materials with regular columnar stacking. In view of the development and our previous study of novel D‐A (electron donor–acceptor) cocrystal complexes as ambipolar transport material, our following work will focus on these curved molecules to design mixed‐stack D‐A CT (charge‐transfer) crystals with outstanding charge transfer properties by theoretical prediction. For example, C and C‐5CN could form the D and A molecules alternate along the columnar stacking directions.…”

Section: Discussionmentioning

confidence: 99%

How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties?-A theoretical study with a dimer model

et al. 2015

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The substituent effects on the structures, intermolecular interactions and charge transport properties of a series of corannulene and sumanene derivatives were investigated by DFT method. The intermolecular interaction energy and the potential energy surface of the dimers were also calculated and analyzed in detail, which showed several local energy minima and demonstrated the possible dimer structures in experiment. In addition, the reorganization energy, transfer integral, and carrier mobility were explored to measure the charge transport properties of these substituted corannulenes and sumanenes at different configurations for investigating the substituent effects. Our study is closely related to the experiment and previous theoretical investigation and provides a better understanding of the structure-property relationships for these substituted corannulenes and sumanenes.

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“…In the past, most investigations focused on the former case, due to segregated arrangement packing in a DDDD⋯AAAA fashion with D-D and A-A π-overlap, leading to unconventional metallic (super) conductivity, while recently much attention has been drawn on the latter case, alternatively packing in a DADA⋯DADA fashion with sufficient D-A π-electron overlap, facilitating ambipolar charge transportation, ferroelectricity and magnetic properties. 34,[52][53][54][55][56] Organic donor-acceptor (D-A) cocrystals can generate a charge-transfer (CT) exciton after photoexcitation, which is an electron-hole bound pair within D-A units by coulombic interaction. Fig.…”

Section: Charge Transfer Cocrystal Featuresmentioning

confidence: 99%