Charge transfer properties of Gaq3 and its derivatives: An OLED study

Üngördü, Ayhan

doi:10.1016/j.cplett.2019.136696

Cited by 17 publications

(4 citation statements)

References 90 publications

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“…OLED technology has gained considerable attention as a result of its signifcance in the development of fat panel displays and lighting, such as those found in smartphones, computers, smartwatches, and televisions [13][14][15]. Transparency, low thickness, outstanding contrast, good fexibility, viewing angles, lower energy consumption, and faster response time distinguish OLEDs from traditional liquid crystal devices (LCDs) that use a backlighting system [16].…”

Section: Introductionmentioning

confidence: 99%

“…Tris (8-hydroxyquinoline) aluminum complex (Alq 3 ) is the prototype molecule for the electron transport layer (ETL) in OLEDs [17], while N,N′-diphenyl-N,N′-bis(3-methylphenyl)-1,1′-diphenyl-4,4′-diamine [13] is that for the hole transport layer (HTL). Organic materials do not achieve the same charge carrier mobility as inorganic semiconductors, limiting device efciency [14,18].…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Tedjeuguim

Tasheh

Ghogomu

2023

Advances in Materials Science and Engineering

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Here, we report the findings from a study on the charge transport and nonlinear optical (NLO) properties of N-(4-methoxybenzylidene) isonicotinohydrazone (INH) and some of its derivatives named INH1-INH15. The density functional theory (DFT) approach was used for ground state computations at the B3LYP-D/6-311G (d,p) level of theory, while the time-dependent density functional theory (TD-DFT) was carried out at the CAM-B3LYP/6-311G (d,p) level. The results show that the energy gaps of all the studied compounds range from 3.933 to 4.645 eV. INH3 and INH4 have the lowest electron and hole reorganization energies (i.e., 0.409 and 0.634 eV, respectively) and can thus be classified as moderate electron and hole-carrying materials for organic light-emitting diode (OLED) applications. TD-DFT computations demonstrate that an extension of the conjugation (in INH2 and INH3) increases the oscillator strength, improving the NLO response. According to the NLO data, INH2 and INH3 have higher static isotropic polarizabilities (38.509 and 37.986 × 10−24 esu, respectively) and second hyperpolarizabilities (54.440 and 57.598 × 10−36 esu, respectively), while INH4 and INH13 have higher first hyperpolarizability values (11.944 and 10.939 × 10−30 esu, respectively). The results reveal that INH derivatives with different groups are viable alternatives for OLED and NLO applications.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Tedjeuguim

Tasheh

Ghogomu

2023

Advances in Materials Science and Engineering

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“…Lately, Erq 3 was used to exceed the limitation of the exaction production efficiency of NIR OLED’s over the theoretical limit of 100%, which can lead to light sources exceeding the intensity of the OLEDs produced in current technology [ 11 ]. The use of Gaq 3 allowed for increased efficiency of the solar cells [ 12 ] and OLED’s [ 13 ] and application of Alq 3 as an acceptor material in the UV-photodetector [ 14 ]. With the advancement of technology and making it possible to produce layers with better properties, there has been rediscovered interest in the organic/inorganic hybrid structures in search of new functionalities in various fields of study.…”

Section: Introductionmentioning

confidence: 99%

Interfacial Polarization of Thin Alq3, Gaq3, and Erq3 Films on GaN(0001)

et al. 2022

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This report presents results of research on electronic structure of three interfaces composed of organic layers of Alq3, Gaq3, or Erq3 deposited on GaN semiconductor. The formation of the interfaces and their characterization have been performed in situ under ultrahigh vacuum conditions. Thin layers have been vapor-deposited onto p-type GaN(0001) surfaces. Ultraviolet photoelectron spectroscopy (UPS) assisted by X-ray photoelectron spectroscopy (XPS) has been employed to construct the band energy diagrams of the substrate and interfaces. The highest occupied molecular orbitals (HOMOs) are found to be at 1.2, 1.7, and 2.2 eV for Alq3, Gaq3, and Erq3 layers, respectively. Alq3 layer does not change the position of the vacuum level of the substrate, in contrast to the other layers, which lower it by 0.8 eV (Gaq3) and 1.3 eV (Erq3). Interface dipoles at the phase boundaries are found to be −0.2, −0.9, −1.2 eV, respectively, for Alq3, Gaq3, Erq3 layers on GaN(0001) surfaces.

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“…1.) [10]. Thanks to the applications of computational chemistry methods, the suitability of the studied compounds for the said layers can be discussed with numerical results.…”

Section: Introductionmentioning

confidence: 99%

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

Karakoyun

Erkan

2022

International Journal of Innovative Engineering Applications

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Conference paperIn this study, 4,6-Di (9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C1), 4,6-bis (3,6-di-tert-butyl-9H-carbazol-9-yl) pyrimidine-5carbonitrile (C2), 4,6-bis (3,6-dimethoxy-9H-carbazol-9-yl) pyrimidine-5-carbonitrile (C3) compounds were optimized at the B3LYP/6-31G(d) level. Energy densities of frontier molecular orbitals were investigated with molecular properties. Vertical ionization potentials (IPv), adiabatic ionization potential (IPa) (in eV), vertical electron affinity (EAv), adiabatic electron affinity (EAa), the hole reorganization energy (h )and electron reorganization energy (e ) were calculated (in eV) for C1, C2 and C3 compounds. e values of the C1 and C3 compounds are 0.29 and 0.30 eV and the h value is 0.18 and 0.20 eV, respectively. It can be said that the C1 and C3 compounds are not suitable as an electron bearing layers (ETL) material since its e values are greater than 0.276 eV and that its h value is less than 0.290 eV, so they are a suitable material for the Hole bearing layers (HTL). The C2 compound is suitable for both ETL and HTL materials.

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Charge transfer properties of Gaq3 and its derivatives: An OLED study

Cited by 17 publications

References 90 publications

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

Interfacial Polarization of Thin Alq3, Gaq3, and Erq3 Films on GaN(0001)

Light-Emitting Properties of Pyrimidine-5-Carbonitrile Derivatives: a Theoretical Calculation

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