A DFT study on the electronic and photophysical properties of biphenylyl/thiophene derivatives for organic light emitting transistors

Praveen, Periyasamy Angamuthu; Bhattacharya, Arka; Kanagasekaran, Thangavel

doi:10.1016/j.mtcomm.2020.101509

Cited by 3 publications

(8 citation statements)

References 36 publications

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“…Interestingly, in our previous study, we observed a reasonable red shift with respect to the number of thiophene rings in the BPT system. 24 However, in the present study, even though a slight variation in the shoulder peak has been observed, the spectra are consistent for the different systems. This can be understood from the frontier molecular orbitals.…”

Section: Resultssupporting

confidence: 80%

“…However, the slight variation in the shoulder peaks could be attributed to the planarity of the system. 24 Lower ⟨cos 2 ϕ⟩ values slightly increase the absorption in the shoulder peak region. The simulated emission spectra are shown in Figure 4, and the corresponding oscillator strengths (f osc ) are given in Table . 4.…”

Section: Resultsmentioning

confidence: 97%

“…The pristine BP3T system has a HOMO value of about 4.912 eV, LUMO value of about 1.989 eV, and energy gap of about 2.92 eV. 24 In all cases, in both the HOMO and the LUMO the electron density is distributed to the entire system. However, major localization and delocalization can be observed in the thiophene and furan rings of the systems.…”

Section: Resultsmentioning

confidence: 99%

“…21−23 Our recent theoretical analysis indicated that two derivatives, 5,5″-bis(4-biphenylyl)-2,2′:5′,2″-terthiophene (BP3T) and 2,5-bis(4-biphenylyl) tetrathiophene (BP4T), have potential optoelectronic properties. 24 BP3T has excellent electronic properties, whereas BP4T has good emissive properties. Our current research focused on these two systems and, in particular, on improving the optical properties in the case of BP3T.…”

Section: Introductionmentioning

confidence: 99%

“…In the past few years, our group has reported the experimental and theoretical analyses of these thiophene/phenylene-based derivatives toward OLET applications. − Our recent theoretical analysis indicated that two derivatives, 5,5″-bis(4-biphenylyl)-2,2′:5′,2″-terthiophene (BP3T) and 2,5-bis(4-biphenylyl) tetrathiophene (BP4T), have potential optoelectronic properties . BP3T has excellent electronic properties, whereas BP4T has good emissive properties.…”

Section: Introductionmentioning

confidence: 99%

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Impact of Furan Substitution on the Optoelectronic Properties of Biphenylyl/Thiophene Derivatives for Light-Emitting Transistors

et al. 2022

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Biphenylyl/thiophene systems are known for their ambipolar behavior and good optical emissivity. However, often these systems alone are not enough to fabricate the commercial-grade light-emitting devices. In particular, our recent experimental and theoretical analyses on the three-ring-constituting thiophenes end capped with biphenylyl have shown good electrical properties but lack of good optical properties. From a materials science perspective, one way to improve the properties is to modify their structure and integrate it with additional moieties. In recent years, furan moieties have proven to be a potential substitution for thiophene to improve the organic semiconductive materials properties. In the present work, we systematically substituted different proportions of furan rings in the biphenylyl/thiophene core and studied their optoelectronic properties, aiming toward organic light-emitting transistor applications. We have found that the molecular planarity plays a vital role on the optoelectronic properties of the system. The lower electronegativity of the O atom offers better optical properties in the furan-substituted systems. Further, the furan substitution significantly affects the molecular planarity, which in turn affects the system mobility. As a result, we observed drastic changes in the optoelectronic properties of two furan-substituted systems. Interestingly, addition of furan has reduced the electron mobility by one fold compared to the pristine thiophene-based derivative. Such a variation is interpreted to be due to the low average electronic coupling in furan systems. Overall, systems with all furan and one ring of furan in the center end capped with thiophene have shown better optoelectronic properties. This molecular architecture favors more planarity in the system with good electrical properties and transition dipole moments, which would both play a vital role in the construction of an organic light-emitting transistor.

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Section: Resultssupporting

confidence: 80%

Section: Resultsmentioning

confidence: 97%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Impact of Furan Substitution on the Optoelectronic Properties of Biphenylyl/Thiophene Derivatives for Light-Emitting Transistors

et al. 2022

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Efficient Bilayer Light-Emitting Diode Based on Distyrylarylene-Containing Polymers: Numerical and DFT Simulation

Chouk

Bergaoui

Jaballah

et al. 2021

IEEE Trans. Electron Devices

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Theoretical Study of Charge Mobility in Crystal Porphine and a Computer Design of a Porphine-Based Semiconductive Discotic Liquid Mesophase

Savintseva

Avdoshin

Ignatov

et al. 2023

IJMS

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Organic semiconductors are the focus of numerous studies; they are used in electronic devices. Modern research involves the production of neuromorphic organic materials, including those based on liquid crystal materials. The purpose of this work involves the theoretical modeling of molecules (the “core with branches” type) to construct a discotic mesophase capable of performing the functions of a neuromorphic material. For this purpose, the conductivity of crystal porphine, which can act as the nucleus of a molecule of the “core with branches” type, was investigated. The Marcus theory charge mobility values for the hole and electron were 0.148 and 0.088 cm2/V·s, respectively (the MOO method for calculating transfer integrals), and 0.561 and 0.160 cm2/V·s (DIPRO method). Based on TD-HF (HF-3c level of theory) calculations, possible structures of molecules for the formation of a discotic mesophase are proposed.

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A DFT study on the electronic and photophysical properties of biphenylyl/thiophene derivatives for organic light emitting transistors

Cited by 3 publications

References 36 publications

Impact of Furan Substitution on the Optoelectronic Properties of Biphenylyl/Thiophene Derivatives for Light-Emitting Transistors

Impact of Furan Substitution on the Optoelectronic Properties of Biphenylyl/Thiophene Derivatives for Light-Emitting Transistors

Efficient Bilayer Light-Emitting Diode Based on Distyrylarylene-Containing Polymers: Numerical and DFT Simulation

Theoretical Study of Charge Mobility in Crystal Porphine and a Computer Design of a Porphine-Based Semiconductive Discotic Liquid Mesophase

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