DFT and TD-DFT study on the optical and electronic properties of derivatives of 1,4-bis(2-substituted-1,3,4-oxadiazole)benzene

Sun, Fuyu; Jin, Ruifa

doi:10.1016/j.arabjc.2013.11.037

Cited by 44 publications

(35 citation statements)

References 33 publications

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“…The oscillation strength for an electronic transition is proportional to the transition dipole moment. In general, a large oscillator strength corresponds to large experimental absorption coefficients or a stronger fluorescence intensity 32 . Table 1 shows that oscillator stregth (f os )…”

Section: Resultsmentioning

confidence: 99%

Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

et al. 2018

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Push-Pull functional compounds consisting of dicyanorhodanine derivatives have attracted a lot of interest because their optical, electronic, and charge transport properties make them useful as building blocks for organic photovoltaic implementations.The analysis of the frontier molecular orbitals shows that the vertical transitions of electronic absorption are characterized as intramolecular charge transfer; furthermore, we show that the analyzed compounds exhibit bathochromic displacements when comparing the presence (or absence) of solvent as an interacting medium. In comparison with materials defined by their energy of reorganization of electrons (holes) as electron (hole) transporters, we find a transport hierarchy whereby the molecule (Z)-2-((1,1-Dicyanomethylene)-5-(4-dimethylamino)benzylidene)-1,3-thiazol-4 is better at transporting holes than molecule (Z)-2-((1,1-Dicyanomethylene)-5-(tetrathiafulvalene-2-ylidene)-1,3-thiazol-4.

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Section: Resultsmentioning

confidence: 99%

Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

et al. 2018

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“…Accordingly, the fragment library for this validation consists of two carbazole derivates from active host materials, three fragments (pyridine, naphthalene, triazine) based on ETL-active molecules, and three fragments (dimethyl fluorene, triphenylamines) from HTL-active molecules (see SI Figure S3). In these tests, benzene is used as a typical common core unit, and methyl, phenyl, and biphenyl groups were selected as capping fragments. , All of these fragments are mixed in the benchmark library, spanning a chemical space of 1 × 8 4 × 3 2 (36 864) unique candidate molecules. The GA is used to individually optimize ETL, HTL, and host layers, resulting in OLED candidate molecules that are optimized within this set and, importantly, a test of whether the employed fitness functions are relevant to experiment.…”

Section: Resultsmentioning

confidence: 99%

Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design

Mukhopadhyay

Froese

et al. 2018

J. Chem. Inf. Model.

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The alignment of energy levels within an OLED device is paramount for high efficiency performance. In this study, the emissive, electron transport, and hole transport layers are consecutively evolved under the constraint of fixed electrode potentials. This materials development strategy takes into consideration the full multilayer OLED device, rather than just individual components. In addition to introducing this protocol, an evolutionary method, a genetic algorithm (GA), is evaluated in detail to increase its efficiency in searching through a library of 30 million organic compounds. On the basis of the optimization of the variety of GA parameters and selection methods, an exponential ranking selection protocol with a high mutation rate is found to be the preferred method for quickly identifying the top-performing molecules within the large chemical space. This search through OLED materials space shows that the pyridine-based central core with acridine-based fragments are good target host molecules for common electrode materials. Additionally, weak electron-donating groups, such as naphthalene- and xylene-based fragments, appear often in the optimal electron-transport layer materials. Triphenylamine- and acridine-based fragments, due to their strong electron-donating character, were found to be good candidates for the hole-transport layer.

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“…in which, The reorganization energy must be low in order to have a fast charge transfer rate leading to good charge transport properties such as high charge carrier mobility values. [40]- [43] The charge injection e ciency is another important property for optoelectronic devices. For this study, the term that relates to observing the properties of charge injection is the ionization potential (IP).…”

Section: Methodsmentioning

confidence: 99%

A Computational Study of Optoelectronic and Charge Transport Properties of Purine Nucleobases Dinucleotides Compounds

Madison

Kołodziejczyk

Капуста

et al. 2021

Preprint

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Optoelectronic and charge transport properties of eight novel compounds are presented in this work. Density functional theory B3LYP was utilized to optimize all structures while time-dependent density functional theory was utilized for vertical excitation characteristics. Gas and solvent phases (water, THF, and DCM) were evaluated to gain insight on solid-state and solution processed devices. While the solvent phases enhanced most of the charge transport properties, there was seen a blue-shift in their absorption wavelengths. However, C2, C4, C6, and C8 in THF absorption maxima were the highest and similar to those of the gas phase (605-652 nm). Extension of the polymer size decreased the HOMO-LUMO gap energy with C7 having the lowest energy gap in the gas phase. Although tuning the properties in optoelectronic devices is challenging, these findings will assist with the design of higher quality materials that could surpass the quality of inorganic devices.

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DFT and TD-DFT study on the optical and electronic properties of derivatives of 1,4-bis(2-substituted-1,3,4-oxadiazole)benzene

Cited by 44 publications

References 33 publications

Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

Optical and Electronic Properties of Molecular Systems Derived from Rhodanine

Virtual Screening of Hole Transport, Electron Transport, and Host Layers for Effective OLED Design

A Computational Study of Optoelectronic and Charge Transport Properties of Purine Nucleobases Dinucleotides Compounds

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