Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors

Yavuz, İlhan; Lopez, Steven A.; Lin, Janice B.; Houk, K. N.

doi:10.1039/c6tc03823a

Cited by 29 publications

(18 citation statements)

References 69 publications

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“…One challenge underlying all theoretical efforts to simulate organic electronics applications and to computationally design new materials is the inherent multiscale nature of all models of organic electronics (see Figure 1). [46][47][48][49] The quantitative prediction of thin film properties like the charge carrier mobility ( Figure 1b) [39,[50][51][52][53] or device properties (Figure 1c) [54] requires knowledge about the electronic structure of each individual molecule in a disordered system comprising of thousands of molecules. [46][47][48][49] The quantitative prediction of thin film properties like the charge carrier mobility ( Figure 1b) [39,[50][51][52][53] or device properties (Figure 1c) [54] requires knowledge about the electronic structure of each individual molecule in a disordered system comprising of thousands of molecules.…”

Section: Introductionmentioning

confidence: 99%

“…[42][43][44][45] Thin film and device properties not only depend on the molecular structure of the constituent materials but also on the microscopic arrangement of molecules as well as on the mesoscale structure formation (Figure 1a). [46][47][48][49] The quantitative prediction of thin film properties like the charge carrier mobility ( Figure 1b) [39,[50][51][52][53] or device properties ( Figure 1c) [54] requires knowledge about the electronic structure of each individual molecule in a disordered system comprising of thousands of molecules. [55][56][57] The formation of the morphology depends on weak intermolecular forces acting on long time scales during film preparation.…”

Section: Introductionmentioning

confidence: 99%

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Toward Design of Novel Materials for Organic Electronics

et al. 2019

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organic/inorganic perovskites solar cells [6] to printable electronic circuits based on organic field-effect transistors (OFETs). [7] While OLED displays outperform their inorganic counterparts in terms of energy efficiency, [8] scientific and technical challenges concerning the stability and processability of the organic materials used in large-area OLEDs and organic solar cells remain. New challenges arise from applications, such as displays on flexible substrates, OLED lightning, large area displays as well as for printable or solution processable larger area solar cells. [8] Many of the remaining challenges are material related, e.g., the low mobility of charge carriers in organic materials in general and in amorphous organic semiconductors in particular. There are other materials related issues, such as limited OLED life times due to unstable blue hosts and emitters, [9] low fill factors, and therefore reduced power conversion efficiencies of organic solar cells, [10,11] low conductivity and high costs of organic charge transport layers of perovskite solar cells [6,12,13] and low conductivity and hard processability of crystalline OFET materials. [14] Conductivity and injection can be improved by doping the organic thin films with molecular dopants with high electron affinities (p-type) [15] or low ionization energies (n-type). [16] The doping mechanism of organic materials is in many cases not well understood, [17] making material and device optimization a costly experimental endeavor.The development of better materials is presently based on chemical insight, in part guided by theoretical understanding, or the experimental screening of large numbers of compounds. Given the size of the potentially available chemical space this remains a costly and time-consuming approach. Recent successes in experimental design of novel materials and concepts include the development of a stable strong molecular n-type dopant, [16] a study about the quantitative relation between interaction parameter, miscibility, and function of conjugated polymer donors and small-molecule acceptors for bulk heterojunctions as used in organic solar cells [18] the development of a universal strategy for ohmic hole injection into organic semiconductors with high ionization energies [19] and many others. [20][21][22][23][24][25] Another example is the development of strategies to harvest triplet excitons in organic light emitting diodes. For this purpose, novel classes of emitter molecules were developed, which include thermally activated delayed fluorescence (TADF)-based molecules, [26][27][28][29][30][31][32] rotationally accessed spin-state inversion, [33] and radical-based emitters. [34] Materials for organic electronics are presently used in prominent applications, such as displays in mobile devices, while being intensely researched for other purposes, such as organic photovoltaics, large-area devices, and thin-film transistors. Many of the challenges to improve and optimize these applications are material related and there is a nearly inf...

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Toward Design of Novel Materials for Organic Electronics

et al. 2019

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“…10 Specifically, this simple approach often allows to describe qualitatively the difference in charge mobilities within the series of structurally similar compounds, 30 and was recently proposed as a means for screening the high-mobility OSs. [25][26][27] However, several concerns arise with the charge transport model based on Eq. (1) (we will henceforth refer to it as to Marcus model).…”

Section: Introductionmentioning

confidence: 99%

Simple charge transport model for efficient search of high-mobility organic semiconductor crystals

Sosorev

2020

Materials & Design

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High charge mobility in active layers of organic electronic devices is often necessary for their efficient operation. As a result, search for high-mobility materials among the plethora of synthesizable organic semiconductors is of paramount importance for organic electronics. However, a model for rapid but reliable prediction of charge mobility in various organic semiconductors is still lacking. To solve this issue, we propose a simple analytical model that considers the most essential factors governing the charge transport in these materials: intermolecular electronic coupling, charge delocalization, electron-phonon interaction, and static and dynamic disorder. The suggested model efficiently predicts charge mobility for organic semiconductors of various chemical structures and sizes, and significantly outperforms another approach usually used for screening of organic semiconductors, -Marcus model, -which overlooks highmobility materials possessing small conjugated cores. We thus anticipate that the suggested model is an efficient tool for the search of the high-mobility organic semiconductors, and its possible integration with crystal structure prediction can boost the development of organic electronics.

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“…Their incoherent hopping model takes into account local anisotropy of molecular crystals, but it completely neglects structural and energetic disorder. Another recent example of the molecular-scale extension of the GDM applied on low-molecular-weight materials is a detailed calculation procedure suggested by Deng et al in Nature Protocols, 42 or the work published by Yavuz et al, 43,44 in which the parameters of Gaussian DOS were obtained for the crystal structures calculated using molecular dynamics.…”

Section: Introductionmentioning

confidence: 99%

Modelling of the charge carrier mobility in disordered linear polymer materials

Toman

Menšı́k

Bartkowiak

et al. 2017

Phys. Chem. Chem. Phys.

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We introduced a molecular-scale description of disordered on-chain charge carrier states into a theoretical model of the charge carrier transport in polymer semiconductors. The presented model combines the quantum mechanical approach with a semi-classical solution of the inter-chain charge hopping. Our model takes into account the significant local anisotropy of the charge carrier mobility present in linear conjugated polymers. Contrary to the models based on the effective medium approximation, our approach allowed avoiding artefacts in the calculated concentration dependence of the mobility originated in its problematic configurational averaging. Monte Carlo numerical calculations show that, depending on the degree of the energetic and structural disorder, the charge carrier mobility increases significantly with increasing charge concentration due to trap filling. At high charge carrier concentrations, the effect of the energetic disorder disappears and the mobility decreases slightly due to the lower density of unoccupied states available for the hopping transport. It could explain the experimentally observed mobility degradation in organic field-effect transistors at high gate voltage.

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Quantitative prediction of morphology and electron transport in crystal and disordered organic semiconductors

Abstract: The morphologies and electron mobilities for 20 single-crystal and 21 thin-film organic n-type semiconductors are predicted using a multi-mode methodology previously applied by our group for p-type materials [I. Yavuz, et al., J. Am. Chem. Soc., 2015, 137, 2856–2866].

Cited by 29 publications

References 69 publications

Toward Design of Novel Materials for Organic Electronics

Toward Design of Novel Materials for Organic Electronics

Simple charge transport model for efficient search of high-mobility organic semiconductor crystals

Modelling of the charge carrier mobility in disordered linear polymer materials

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