Theoretical design study on photophysical property of the B–N derivatives for OLED applications

Zou, Lu‐Yi; Zhang, Zilong; Ren, Ai‐Min; Ran, Xueqin; Feng, Jing

doi:10.1007/s00214-009-0695-9

Cited by 13 publications

(11 citation statements)

References 21 publications

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“…Based on the geometric structures of the ground and excited state, the absorption and emission spectra of these compounds were calculated by time-dependent density functional theory (TD-DFT), B3LYP/6-31G(d), and the calculated results accorded preferably with the experimental values, suggesting that the methods and the basis set are suitable for these compounds in this study. On other hand, some successful computational investigations by TDDFT//CIS method also strengthen our confidence in using this combined method [24,25]. From the above calculated results, we have also obtained various properties, such as IPs, EAs, k, HOMOs, LUMOs, D H-L , E S , and E T , which were compared with available experimental values.…”

Section: Methodsmentioning

confidence: 61%

Theoretical investigations on electronic structures and photophysical properties of novel bridged triphenylamine derivatives

Zhang

Zou

Ren

et al. 2011

Int J of Quantum Chemistry

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It has been proved that triphenylamine (TPA) derivatives can be excellent candidates for hole-transporting materials in organic light-emitting diodes (OLEDs). To improve on the thermal and morphological stability, a fully diarymethylene-bridged TPA derivative (FATPA) which has been proven to enhance electroluminescent (EL) efficiency was synthesized. On the basis of FATPA, two series of novel bridged TPA derivatives have been designed by using diarylmethylene (Series A) or dimethyfluorene (Series B) as the linkage between the ortho-positions of the phenyl rings in this work (see Fig. 1). To reveal the relationships between electronic structures and photophysical properties of these novel functional materials, an in-depth theoretical investigation was elaborated via quantum chemical calculations using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. In addition, the feasibility of using these bridged TPA derivatives as host in the device of ITO/MoO 3 /NPB/mCP/host:Ir(ppy) 3 /TAZ/LiF/Al was also evaluated, which including the discussion to their energy levels match with adjacent layers and energy transfer from host to guest. These calculated results show that photophysical properties can be easily tuned by the introduction of various substituent groups into the bridged TPA derivatives, such as the highest occupied molecular orbitals (HOMOs), the lowest unoccupied molecular orbitals (LUMOs), the energies difference between the HOMOs and LUMOs (D H-L ), the lowest singlet (E S ) and triplet (E T ) excitation energies, ionization potentials (IPs), electron affinities (EAs), reorganization energies (k) and the absorption and emission spectra, indicating that these bridged TPA derivatives have great potential applications for OLEDs.

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Section: Methodsmentioning

confidence: 61%

Theoretical investigations on electronic structures and photophysical properties of novel bridged triphenylamine derivatives

Zhang

Zou

Ren

et al. 2011

Int J of Quantum Chemistry

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“…Electron affinity (EA) and ionization potential (IP), describing the ability of gaining and losing electrons, are usually employed to calculate the energy barrier in the electron/hole injection process . In the procession of exciton dissociation and transport, lower IP and higher EA are needed for polymer donors to transfer electron and hole . The calculated vertical EA and IP values are listed in Table .…”

Section: Resultsmentioning

confidence: 99%

“…The calculated vertical EA and IP values are listed in Table . In addition, the adiabatic EA, IP, and the hole extraction potentials (HEP) and electron extraction potentials (EEP) that refer to the geometry of the ions are displayed in supporting information Table S2.…”

Section: Resultsmentioning

confidence: 99%

Theory study on the properties of thiadiazole polymer donors for organic solar cells

Peng

Shen

Liu

et al. 2013

J. Phys. Org. Chem.

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In this work, the properties of [1,2,5] thiadiazolo [3,4‐c] pyridine ‐alt‐cyclopenta [2,1‐b:3,4‐b′] dithiophene (PT‐CDT) and [1,2,5] thiadiazolo [3,4‐c] pyridine‐6‐carbonitrile‐alt‐cyclopenta [2,1‐b:3,4‐b′] dithiophene (PCNT‐CDT) as donors were investigated by means of Density Functional Theory. The electronic properties and optical absorption properties were discussed, and hole‐transfer properties of donors were studied by Marcus electron transfer theory. The results indicate that the linear structure of PCNT‐CDT and PT‐CDT is more stable than the spiral structure of PCNT‐CDT and PT‐CDT; the absorption peak in visible region of PCNT‐CDT is stronger and wider, and the absorption spectrum is more matchable to solar spectrum than PT‐CDT, while the maximum absorption wavelength of PCNT‐CDT has an obvious red shift; the two designed materials show strong intramolecular and intermolecular charge transfer properties; PCNT‐CDT owns a large open‐circuit voltage and low reorganization energy, as well as high hole mobility. Therefore, the newly designed PCNT‐CDT can be a potential donor material of organic solar cell. Copyright © 2013 John Wiley & Sons, Ltd.

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“…The differences between l hole and l electron of the compounds with p-spacers are less than 0.15 eV, which suggests that they can act as emitters with moderately high light-emitting efficiencies. 69 Thus, the studied molecules are promising candidates as hole transport materials.…”

Section: Ionization Potential Electron Affinity and Reorganization Ementioning

confidence: 99%

The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules

Sutradhar

Misra

2020

RSC Adv.

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Theoretical design study on photophysical property of the B–N derivatives for OLED applications

Cited by 13 publications

References 21 publications

Theoretical investigations on electronic structures and photophysical properties of novel bridged triphenylamine derivatives

Theoretical investigations on electronic structures and photophysical properties of novel bridged triphenylamine derivatives

Theory study on the properties of thiadiazole polymer donors for organic solar cells

The role of π-linkers and electron acceptors in tuning the nonlinear optical properties of BODIPY-based zwitterionic molecules

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