High-performance Organic Light-emitting Diodes Research Articles

Nitrogen Effects Endowed by Doping Electron-Withdrawing Nitrogen Atoms into Polycyclic Aromatic Hydrocarbon Fluorescence Emitters.

Unveiling innovative mechanisms to design new highly efficient fluorescent materials and, thereby, fabricate high-performance organic light-emitting diodes (OLEDs) is a concerted endeavor in both academic and industrial circles. Polycyclic aromatic hydrocarbons (PAHs) have been widely used as fluorescent emitters in blue OLEDs, but device performances are far from satisfactory. In response, we propose the concept of "nitrogen effects" endowed by doping electron-withdrawing nitrogen atoms into PAH fluorescence emitters. The presence of the n orbital on the imine nitrogen is conducive to promoting electron coupling, which leads to increased molar absorptivity and an accelerated radiative decay rate of emitters, thereby facilitating the Förster energy transfer (FET) process in the OLEDs. Additionally, electronically withdrawing nitrogen atoms enhances host-guest interactions, thereby positively affecting the FET process and the horizontal orientation factor of the emitting layer. To validate the "nitrogen effects" concept, cobalt-catalyzed multiple C-H annulation has been utilized to incorporate alkynes into the imine-based frameworks, which enables various imine-embedded PAH (IE-PAH) fluorescence emitters. The cyclization demonstrates notable regioselectivity, thereby offering a practical tool to precisely introduce peripheral groups at desired positions with bulky alkyl units positioned adjacent to the nitrogen atoms, which were previously beyond reach through the Friedel-Crafts reaction. Blue OLEDs fabricated with IE-PAHs exhibit outstanding performance with a maximum external quantum efficiency (EQEmax) of 32.7%. This achievement sets a groundbreaking record for conventional blue PAH-based fluorescent emitters, which have an EQEmax of 24.0%.

Highly efficient non-doped organic light emitting diodes based on phenanthreneimidazole derivatives with hot exciton mechanism

Organic light-emitting diodes (OLEDs) promise many advantages for next-generation illumination and future display applications. Developing organic metal-free fluorescent emitter with wide bandgap and high efficiency is both significant and challenging in OLEDs. Here, phenanthroimidazole (PI) unit possessing ultraviolet emission is connected with biphenyl, diphenylmethane and diphenyl ether moieties to construct a series of blue luminogens of PPIDPh, PPIDPhC and PPIDPhO with hot exciton character. PPIDPh with biphenyl substituent at C2 position of PI group exhibits emission peak at 454 nm in non-doped film. The integration of diphenylmethane and diphenyl ether units with PI group in PPIDPhC and PPIDPhO further limits the π-conjugation owing to sp3 hybridized carbon atom and oxygen atom, which results in bluer emission peaking at 433 nm and 437 nm in the aggregated state, respectively. Particularly, the maximum external quantum efficiency (EQEmax) of PPIDPh-based non-doped OLED reaches 10.33 % with CIE coordinates of (0.15, 0.10) and subtle efficiency roll-off of only 7.4 % at high brightness of 1000 cd m−2. The PPIDPhC and PPIDPhO-based non-doped devices display even better color purity with high EQEmax of 8.56 % and 7.90 %, Commission Internationale de ĺEclairage (CIE) coordinates of (0.17, 0.08) and (0.16, 0.08), respectively, matching well with National Television Standards Committee (NTSC) requirement for saturated blue color. Such result is among the best outcomes of non-doped blue fluorescent OLEDs with the same emission color. This result will also shed light on the further development of efficient organic wide bandgap emitter and corresponding high-performance OLED.

Accelerating Intersystem Crossing in Multiresonance Thermally Activated Delayed Fluorescence Emitters via Long-Range Charge Transfer.

Multiresonance thermally activated delayed fluorescence (MR-TADF) emitters are excellent candidates for high-performance organic light-emitting diodes (OLEDs) due to their narrowband emission properties. However, the inherent mechanism of regulating the rate of intersystem crossing (ISC) is ambiguous in certain MR-TADF skeletons. Herein, we propose a mechanism of accelerating ISC in B/S-based MR-TADF emitters by peripheral modifications of electron-donating groups (EDGs) without affecting the narrowband emission property. The long-range charge transfer (LRCT) stems from the introduced EDG leading to high-lying singlet and triplet excited states. The ISC process is accelerated by the enhanced spin-orbital coupling (SOC) between the singlet short-range charge transfer (SRCT) and triplet LRCT manifolds. Meanwhile, the narrowband emission derived from the MR-type SRCT state is well retained as expected in the peripherally modified MR-TADF emitters. This work reveals the regulation mechanism of photophysical properties by high-lying LRCT excited states and provides a significant theoretical basis for modulating the rate of ISC in the further design of MR-TADF materials.

Rational molecular design of efficient yellow-red dendrimer TADF for solution-processed OLEDs: a combined effect of substitution position and strength of the donors

AbstractThe development of high-performance solution-processed red organic light-emitting diodes (OLEDs) remains a challenge, particularly in terms of maintaining efficiency at high luminance. Here, we designed and synthesized four novel orange-red thermally activated delayed fluorescence (TADF) dendrimers that are solution-processable: 2GCzBP, 2DPACzBP, 2FBP2GCz and 2FBP2DPACz. We systematically investigated the effect of substitution position and strength of donors on the optoelectronic properties. The reverse intersystem crossing rate constant (kRISC) of the emitters having donors substituted at positions 11 and 12 of the dibenzo[a,c]phenazine (BP) is more than 10-times faster than that of compounds substituted having donors substituted at positions 3 and 6. Compound 2DPACzBP, containing stronger donors than 2GCzBP, exhibits a red-shifted emission and smaller singlet-triplet energy splitting, ΔEST, of 0.01 eV. The solution-processed OLED with 10 wt% 2DPACzBP doped in mCP emitted at 640 nm and showed a maximum external quantum efficiency (EQEmax) of 7.8%, which was effectively maintained out to a luminance of 1,000 cd m−2. Such a device∙s performance at relevant display luminance is among the highest for solution-processed red TADF OLEDs. The efficiency of the devices was improved significantly by using 4CzIPN as an assistant dopant in a hyperfluorescence (HF) configuration, where the 2DPACzBP HF device shows an EQEmax of 20.0% at λEL of 605 nm and remains high at 11.8% at a luminance of 1,000 cd m−2, which makes this device one of the highest efficiency orange-to-red HF SP-OLEDs to date.

Narrowband Near-Infrared Multiple-Resonance Thermally Activated Delayed Fluorescence Emitters towards High-Performance and Stable Organic Light-Emitting Diodes.

Multiple-resonance thermally activated delayed fluorescence (MR-TADF) materials are highly coveted for their high efficiency and narrowband emission in organic light-emitting diodes (OLEDs). Nevertheless, the development of near-infrared (NIR) MR-TADF emitters remains a formidable challenge. In this study, we design two new NIR MR-TADF emitters, PXZ-R-BN and BCz-R-BN, by embedding 10H-phenoxazine (PXZ) and 7H-dibenzo[c,g]carbazole (BCz) fragments to increase the electron-donating ability or extending π-conjugation on the framework of para-boron fusing polycyclic aromatic hydrocarbons (PAHs). Both compounds emit in the NIR region, with a full-width at half-maximum (FWHM) of 49 nm (0.13 eV) for PXZ-R-BN and 43 nm (0.11 eV) for BCz-R-BN in toluene. To sensitize the two NIR MR-TADF emitters in OLEDs, a new platinum complex, Pt-1, is designed as a sensitizer. The PXZ-R-BN-based sensitized OLEDs achieve a maximum external quantum efficiency (EQEmax ) of nearly 30 % with an emission band at 693 nm, and exceptional long operational stability with an LT97 (time to 97 % of the initial luminance) value of 39084 h at an initial radiance of 1000 mW sr-1 m-2 . The BCz-R-BN-based OLEDs reach EQEmax values of 24.2 % with an emission band at 713 nm, which sets a record value for NIR OLEDs with emission bands beyond 700 nm.

High-Performance Ultraviolet Organic Light-Emitting Diodes Enabled by Double Boron-Oxygen-Embedded Benzo[m]tetraphene Emitters.

Ultraviolet organic light-emitting diodes (UV OLEDs) have attracted increasing attention because of their promising applications in healthcare, industry, and agriculture; however, their development has been hindered by the shortage of robust UV emitters. Herein, we embedded double boron-oxygen units into nonlinear polycyclic aromatic hydrocarbons (BO-PAHs) to regulate their molecular configurations and excited-state properties, enabling novel bent BO-biphenyl (BO-bPh) and helical BO-naphthyl (BO-Nap) emitters with hybridized local and charge-transfer (HLCT) characteristics. They could be facilely synthesized in gram-scale amounts via a highly efficient two-step route. BO-bPh and BO-Nap showed strong UV and violet-blue photoluminescence in toluene with full width at half-maximum values of 25 and 37 nm, along with quantum efficiencies of 98 and 99%, respectively. A BO-bPh-based OLED showed high color purity UV electroluminescence peaking at 394 nm with Commission Internationale de l'Eclairage (CIE) coordinates of (0.166, 0.021). Moreover, the device demonstrated a record-high maximum external quantum efficiency (EQE) of 11.3%, achieved by successful hot exciton utilization. This work demonstrates the promising potential of double BO-PAHs as robust emitters for future UV OLEDs.

Tetradentate Pt[O^N^C^N] complexes with peripheral diarylamino substituents for high-performance and stable green organic light-emitting diodes with LT95 of 17 140 h at 1000 cd m−2

Pt-based green OLEDs exhibit a maximum EQE of up to 29.6% and an LT95 of up to 17 140 hours at 1000 cd m−2.

Utilization of newly configured carbazole-cyanopyridone structural hybrids towards achieving high-performance cyan fluorescent organic light-emitting diodes

The study focuses on the novel D–A–D (donor–acceptor–donor) type cyanopyridone-based materials for cyan organic light-emitting diodes.

Adjusting the Electron-Withdrawing Ability of Acceptors in Thermally Activated Delayed Fluorescence Conjugated Polymers for High-Performance OLEDs.

Constructing high-performance solution-processed organic light-emitting diodes (OLEDs) based on thermally activated delayed fluorescence (TADF) conjugated polymers remains a challenging issue. The electron-withdrawing ability of acceptors in TADF units significantly affects the TADF properties of the conjugated polymers. Herein, we have designed three TADF conjugated polymers, in which phenoxazine donors and anthracen-9(10H)-one acceptors are incorporated into the polymeric backbones and side chains, respectively, and the carbazole derivative is copolymerized as the host. By incorporating different heteroatoms, such as nitrogen, oxygen, or sulfur, with slightly different electronegativities into anthracen-9(10H)-one, the effect of the electron-withdrawing ability of the acceptor on the performance of conjugated TADF polymer-based OLEDs is thus systematically studied. It is found that the introduction of a nitrogen atom can enhance the spin-orbital coupling and RISC process due to the modulated energy levels and nature of the excited states. As a result, the solution-processed OLEDs based on the prepared polymer p-PXZ-XN display an excellent comprehensive performance with an EQEmax of 17.6%, a low turn-on voltage of 2.8 V, and a maximum brightness of 14750 cd m-2. Notably, the efficiency roll-off is quite low, maintaining 15.1% at 1000 cd m-2, 12.1% at 3000 cd m-2, and 6.1% at 10000 cd m-2, which ranks in the first tier among the reported TADF conjugated polymers. This work provides a guideline for constructing high-efficiency TADF polymers.

How optimized emitter design leads to saturated color high-performance organic light-emitting diodes

How optimized emitter design leads to saturated color high-performance organic light-emitting diodes

A multifunctional emitter with synergistical adjustment of rigidity and flexibility for high-performance data-recording and organic light-emitting devices with “hot exciton” channel

An intramolecular dual-locking design is proposed for organic luminescent materials, aiming at synergistically adjusting the molecular rigidity and flexibility for applications in data storage and light-emitting devices. According to this concept, a multifunctional donor–acceptor type emitter, LPCz-TRZ, is developed, featuring a “soft” diphenylmethane lock and a “hard” single-bond lock in its donor moiety. The highly locked structure results in appreciable rigidity that endows LPCz-TRZ with high luminescence efficiency, narrow emission, promoted charge conductivity and triplet harvesting “hot exciton” channels, allowing high-performance deep-blue organic light-emitting diodes (OLEDs) with an external quantum efficiency as high as 7.88%, which is among the best deep-blue “hot exciton” OLEDs. Notably, the structure of LPCz-TRZ is semi-flexible, leading to unique mechanochromic luminescence (MCL) behavior. Compared to the conventional MCL emitters, the orchestration of rigidity and flexibility in LPCz-TRZ affords high-contrast, fatigue-resistance MCL, as evidenced by a simple, rewritable data-recording demonstration with negligible fatigue after up to 15 wiring-erasing cycles.

Blue polyimides for high-performance solution-processable organic light-emitting diodes

Blue light-emitting materials with excellent film-forming ability, superior morphological stability, outstanding color purity, and high device efficiency are in urgent demand for new-generation display and solid-state lighting devices fabricated by low-cost wet processing. However, their current performances are far from satisfactory. Herein, two polyimide (PI)-based blue polymers are first precisely constructed and synthesized through a “Hinge-type Linking” strategy. A small molecular is introduced into the PI backbone via non-conjugated aliphatic imide ring linker. These polymers not only show superb thermal stability and morphological stability, but also maintain narrowband blue emission. Furthermore, PIs are prepared by polycondensation method, precipitated and purified in ethanol solvent, which avoids the use of metal catalysts. The resulting solution-processable devices achieve high performance with a maximum external quantum efficiency (EQE) of 9.94 % and maximum emission peak at 460 nm. To the best of our knowledge, this is the first time that solution-processable polymer light-emitting diodes (PLEDs) based on the “hot exciton” mechanism achieving splendid performance with maximum EQE close to 10 %. The superior performance is attributed to the validity of the “Hinge-type Linking” strategy in PLEDs, opening up a new avenue for PLED development and application.

Sterically Hindered Tetradentate [Pt(O^N^C^N)] Emitters with Radiative Decay Rates up to 5.3 × 105 s-1 for Phosphorescent Organic Light-Emitting Diodes with LT95 Lifetime over 9200 h at 1000cd m-2.

Described here are sterically hindered tetradentate [Pt(O^N^C^N)] emitters (Pt-1, Pt-2, and Pt-3) developed for stable and high-performance green phosphorescent organic light-emitting diodes (OLEDs). These Pt(II) emitters exhibit strong saturated green phosphorescence (λmax = 517-531nm) in toluene and mCP thin films with emission quantum yields as high as 0.97, radiative rate constants (kr) as high as 4.4-5.3 × 105 s-1 and reduced excimer emission, and with a preferential horizontally oriented transition dipole ratio of up to 84%. Theoreticalcalculations show that p-(hetero)arene substituents at the periphery of the ligand scaffolds in Pt-1, Pt-2, and Pt-3 can i) enhance the spin-orbit coupling (SOC) between the lower singlet excited states and the T1 state, and S0→Sn (n = 1 or 2) transition dipole moment, and ii) introducing additional SOC activity and the bright 1ILCT[π(carbazole)→π*(N^C^N)] excited state (Pt-2 and Pt-3), which are the main contributors to the increased kr values. Utilizing these tetradentate Pt(II) emitters, green phosphorescent OLEDs are fabricated with narrow-band electroluminescence (FWHM down to 36nm), high external quantum efficiency, current efficiency up to 27.6% and 98.7cd A-1, and an unprecedented device lifetime (LT95) of up to 9270 h at 1000cd m-2 under laboratory conditions.

Alignment of Heptagonal Diimide and Triazine Enables Narrowband Pure-Blue Organic Light-Emitting Diodes with Low Efficiency Roll-Off.

The endeavor to develop high-performance narrowband blue organic light-emitting diodes (OLEDs) with low efficiency roll-off represents an attractive challenge. Herein, we introduce a hetero-acceptor design strategy centered around the heptagonal diimide (BPI) building block to create an efficient thermally activated delayed fluorescence (TADF) sensitizer. The alignment of a twisted BPI unit and a planar diphenyltriazine (TRZ) fragment imparts remarkable exciton dynamic properties to 26tCz-TRZBPI, including a fast radiative decay rate (kR ) of 1.0×107 s-1 and a swift reverse intersystem crossing rate (kRISC ) of 1.8×106 s-1 , complemented by a slow non-radiative decay rate (kNR ) of 6.0×103 s-1 . Consequently, 26tCz-TRZBPI facilitates the fabrication of high-performance narrowband pure-blue TADF-sensitized fluorescence OLEDs (TSF-OLEDs) with a maximum external quantum efficiency (EQEmax ) of 24.3 % and low efficiency roll-off even at a high brightness level of 10000 cd m-2 (EQE10000 : 16.8 %). This showcases a record-breaking external quantum efficiency at a high luminance level of 10000 cd m-2 for narrowband blue TSF-OLEDs.

Management of Exciton Distribution for High-Performance Organic Light-Emitting Diodes Based on Interfacial Exciplex Architecture.

Interfacial exciplex has recently been adopted as an effective host to achieve phosphorescent organic light-emitting diodes (OLEDs) with high efficiencies and low driving voltages. However, a systematic understanding of exciton recombination behavior in either host of interfacial exciplex is still deficient. Herein, the strategic design rule of interfacial exciplex host is proposed to overcome the negative effects of direct trapping recombination by systematically investigating exciton recombination behavior in interfacial exciplex hosts. As a result, blue and orange phosphorescent devices acquire peak external quantum efficiencies of 23.5% and 29.2% with low turn-on voltages. These results provide a simple method to realize highly efficient OLEDs aiming for general lighting and display applications.

Unraveling the Position Effect of Spiroxanthene-Based n-Type Hosts for High-Performance TADF-OLEDs.

For developing high-performance organic light-emitting diodes (OLEDs) with thermally activated delayed fluorescent (TADF) emitters, the diphenyltriazine (TRZ) unit was introduced onto the 2'- and 3'-positions of xanthene moiety of spiro[fluorene-9,9'-xanthene] (SFX) to construct n-type host molecules, namely 2'-TRZSFX and 3'-TRZSFX. The outward extension of the TRZ unit, induced by the meta-linkage, resulted in a higher planarity between the TRZ unit and xanthene moiety in the corresponding 3'-TRZSFX. Additionally, this extension led to a perched T1 level, as well as a lower unoccupied molecular orbital (LUMO) level when compared with 2'-TRZSFX. Meanwhile, the 3'-TRZSFX molecules in the crystalline state presented coherent packing along with the interaction between TRZ units; the similar packing motif was spaced apart from xanthene moieties in the 2'-TRZSFX crystal. These endowed 3'-TRZSFX superior electron transport capacity in single-carrier devices relative to the 2'-TRZSFX-based device. Hence, the 3'-TRZSFX-based TADF-OLED showed remarkable electroluminescent (EL) performance under the operating luminance from turn-on to ca. 1000 cd·m-2 with a maximum external quantum efficiency (EQEmax) of 23.0%, thanks to its matched LUMO level with 4CzIPN emitter and better electron transport capacity. Interestingly, the 2'-TRZSFX-based device, with an EQEmax of 18.8%, possessed relatively low roll-off and higher efficiency when the operating luminance exceeded 1000 cd·m-2, which was attributed to the more balanced carrier transport under high operating voltage. These results were elucidated by the analysis of single-crystal structures and the measurements of single-carrier devices, combined with EL performance. The revealed position effect of the TRZ unit on xanthene moiety provides a more informed strategy to develop SFX-based hosts for highly efficient TADF-OLEDs.

Manipulating the excited states from charge-transfer to hybridized local and charge-transfer towards high-performance blue electroluminescence

Manipulating the excited states of organic luminescent materials can efficiently improve the utilization of both singlet and triplet excitons for developing high-performance organic light-emitting diodes (OLEDs), but the issue remains difficult due to the lack of well-controlled ways. Here, we proposed a molecular design strategy of excited state manipulation from charge-transfer (CT) to hybridized local and charge-transfer (HLCT) via adjusting the cyano position on pyridine acceptor. The meta-substituted PyAn4CN is mainly composed of a CT component, while the para-substituted PyAn5CN is endowed with a HLCT component. On further extending the conjugation of PyAn5CN by inserting a benzene unit between the pyrene and anthracene core, the HLCT character is preserved in PyPhAn5CN, accompanied by a faster radiative decay. Consequently, the vacuum-evaporated OLEDs exhibit blue electroluminescence (EL) with the emission peaks in the range of 455–460 nm and high external quantum efficiency (EQE) up to 7.52%, together with well-suppressed efficiency roll-offs of 0.8% and 3.7% at the luminance of 100 and 1000 cd m-2, respectively. More importantly, the solution-processed device shows an excellent performance with EQE of 6.49%, which is one of the best results in the solution-processed HLCT OLEDs. Our results clearly indicate that the formation of HLCT state is an efficient way to realize high-efficiency blue electrofluorescence.

Macrocyclic Engineering of Thermally Activated Delayed Fluorescent Emitters for High-Efficiency Organic Light-Emitting Diodes.

Several thermally activated delayed fluorescence (TADF) materialshave been studied and developed to realize high-performance organic light-emitting diodes (OLEDs). However, TADF macrocycles have not been sufficiently investigated owing to the synthetic challenges, resulting in limited exploration of their luminescent properties and the corresponding highly efficient OLEDs. In this study, a series of TADF macrocycles is synthesized using a modularly tunable strategy by introducing xanthones as acceptors and phenylamine derivatives as donors. A detailed analysis of their photophysical properties combined with fragment molecules reveals characteristics of high-performance macrocycles. The results indicate that: a) the ideal structure decreases the energy loss, which in turn reduces the non-radiative transitions; b) reasonable building blocks increase the oscillator strength providing a higher radiation transition rate; c) the horizontal dipole orientation (Θ) of the extended macrocyclic emitters is increased. Owing to the high photoluminescence quantum yields of ≈100% and 92% and excellent Θ of 80 and 79% for macrocycles MC-X and MC-XT in 5wt% doped films, the corresponding devices exhibit record-high external quantum efficiencies of 31.6% and 26.9%, respectively, in the field of TADF macrocycles.

The achievement of high-performance and allochroic organic light-emitting diodes via nondoped 4CzPN ultrathin emissive layer

The device fabrication process can be simplified by the employment of ultrathin nondoped emission layer (UT-EML). Based on 1,2,3,4-tetrakis(carbazol-9-yl)-5,6-dicyanobenzene (4CzPN) emitter, the influence of the thickness of ultrathin emissive layer on the device properties was systemically investigated. The high-performance nondoped device was fulfilled by utilizing a 0.02 nm ultrathin emissive layer. The nondoped device delivered the maximum efficiencies of 9.0%, 30.0 cd A−1, and 15.0 lm W−1, accompanied by the peak luminance of 30 597 cd m−2, whilst the corresponding properties of the doped device with a similar configuration were 7.4%/23.7 cd A−1/14.9 lm W−1, and 10 072 cd m−2. Moreover, the efficiency roll-off (just 1.5% from peak to the value at 5 000 cd m−2) of nondoped device was much superior to that of doped devices (46%). Besides, the color can be tuned by controlling the thickness of ultrathin emissive layer and applied voltage, exhibiting potential applications in the field of smart lighting and anti-counterfeiting. When the emission layer thickness was increased from 0.02 to 1.0 nm, the CIE coordinates of devices under 6 V shifted from (0.322, 0.603) to (0.436, 0.537). And the device with a 1.0-nm-thick emissive layer showed a ΔCIE of (0.056, 0.023) with the increase of bias voltage from 5 to 12 V. These results shed light on that nondoped ultrathin emission layer holds great potential for high performance and color-tunable TADF OLEDs.

Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules

High-performance organic-light emitting diode (OLED) display panels have been very popular lately due to their many advantages compared to liquid-crystal display (LCD) and light-emitting diode (LED) panels. It is also well known that the materials used in OLED panels are important in determining OLED performance. Starting with the selection of materials which have rich π-electrons will be a good start for the design of high-performance OLED materials. For this aim, the OLED properties of some cyclic aromatic structures with rich π-electrons such as 2,2ꞌ-bi-1,6-naphthyridine (BNP), 1,6-bis(4ꞌ-pyridine)-2,5-diazahexane (BPDH), 3,3ꞌ-bis[3-(2-pyridyl)pyrazol-1-yl]biphenyl (BPPB), 5,5ꞌ-dicyano-2,2ꞌ-bipyridine (DCBP), 2,2ꞌ-dimethyl-4,4ꞌ-bipyrimidine (DMBP), and 4ꞌ-phenyl-2,2ꞌ:6ꞌ2ꞌꞌterpyridine (Ph-TERPY) were theoretically analyzed using computational chemistry tools. The calculations of monomeric and dimeric structures of mentioned molecules were carried out at B3LYP/6-31G(d) and B3LYP/TZP levels, respectively. The OLED properties of the investigated compound were explained by means of OLED parameters such as the reorganization energies, adiabatic-vertical ionization potentials and adiabatic-vertical electron affinities, the effective transfer integrals, and the charge transfer ratios. In the light of computational chemistry, it is indicated that these studied molecules will be utilized in which layers of OLED device. In addition to OLED analysis, in the light of the calculated reactivity descriptors, the chemical reactivities of the studied molecules were discussed.