Light-emitting Field-effect Transistors Research Articles

The New Era of Organic Field-Effect Transistors: Hybrid OECTs, OLEFETs and OFEWs

Advancements in electronic device technology have led to an exponential growth in demand for more efficient and versatile transistors. In this context, organic field-effect transistors (OFETs) have emerged as a promising alternative due to their unique properties and potential for flexible and low-cost applications. However, to overcome some of the inherent limitations of OFETs, the integration of organic materials with other materials and technologies has been proposed, giving rise to a new generation of hybrid devices. In this article, we explore the development and advances of organic field-effect transistors and highlight the growing importance of hybrid devices in this area. In particular, we focus on three types of emerging hybrid devices: organic electrochemical transistors (OECTs), organic light-emitting field-effect transistors (OLEFETs) and organic field-effect waveguides (OFEWs). These devices combine the advantages of organic materials with the unique capabilities of other technologies, opening up new possibilities in fields such as flexible electronics, bioelectronics, or optoelectronics. This article provides an overview of recent advances in the development and applications of hybrid transistors, highlighting their crucial role in the next generation of electronic devices.

Predictive cheminformatics modeling of reorganization energy (RE) for p-type organic semiconductors: Integration of quantitative read-across structure-property relationship (q-RASPR) and stacking regression analysis

Organic semiconductors (OSCs), being light in weight, decomposable, cheap, and flexible, can be an excellent replacement for inorganic semiconductors. Reorganization energy (RE) is an essential parameter that can help determine charge carriers' mobility. Understanding and controlling the reorganization energy (RE) of OSCs is necessary for the design and optimization of organic electronic devices such as optoelectronic devices, organic photovoltaics, organic light-emitting diodes (OLEDs), photodetectors, and organic field-effect transistors (OFETs). The quantitative read-across structure-property relationship (q-RASPR) is an emerging computational methodology that can efficiently predict the material's property using structural and physiochemical features, and similarity measures. This method has also shown an enhancement in the predictivity of the models so developed. The stacking regression methodology uses the aggregates/predictions from the individual models and uses them according to their weights to produce an output in the new model. This study elaborates on the sequential steps for the development of a stacking q-RASPR model for the prediction of reorganization energy (RE) of the p-type organic semiconductors (OSCs) comprising 171 diverse organic structures of acenes, thiophenes, thienoacenes, and some pantalenes moiety as well. The predictions from the individual q-RASPR models developed using different similarity measures were used to perform the final stacking regression. Different machine learning (ML) algorithms were also used to enhance the model quality and predictivity. The model so developed through the stacking regression using support vector machine (SVM) method was of statistically good quality (R2 = 0.735), robustness (Q2LOO = 0.668), and effective predictive ability (Q2F1 = 0.801). The error in the model's predictions is also low compared to the other models developed earlier. This q-RASPR model was also used to predict an external set of 10888 compounds, and it shows an error (MAE) of only 87.95 meV, much lower than that reported earlier. The model developed in this study may be used to predict RE during high throughput screening of OSCs.

Synthesis and characterization of novel double perovskite K2AgBiBr6

Over the past few years, Lead-free halide double perovskites have attracted a tremendous attention such that it is demonstrated by the power conversion efficiency's sharp increase of over 25 %. It has also stimulated a widespread application of halide metal perovskites in other fields, such as light-emitting diodes, field-effect transistors, detectors, and lasers. Double perovskites have been put forth as an alternative to hybrid lead halide perovskites in the last decade because of their efficiency in doing away with the existing toxicity and instability. It is probably the first attempt, to date, that lead-free halide double perovskite K2AgBiBr6 has been made with a cheap, easy-to-use solution-state reaction method. To determine their structure, single crystal X-ray diffraction and PXRD analysis have been employed. The synthesized K2AgBiBr6 adopts the cubic structure with Fm‾3m symmetry and lattice parameters of a = 6.606 (9) Å at room temperature, according to the diffraction result. Energy dispersive X-ray spectroscopy (EDX), elemental mapping, and scanning electron microscopy (SEM) have all been employed to analyze the morphology and elemental composition. Elements including K, Bi, Ag, and Br have been confirmed to be present in the synthesized sample by the EDX technique. For K2AgBiBr6, the 2.859 eV (indirect) and 3.076 eV (direct) bandgaps have been estimated by employing the UV–Vis absorption spectra. Furthermore, the K2AgBiBr6 double perovskite nanocrystal's thermogravimetric analysis/differential thermal and differential scanning analysis (TG/DTA and DSC) curves at 20–800 °C have been measured. An analysis has been conducted on the mechanism of thermal decomposition of synthesized double perovskite. This work demonstrates great promise for future band gap engineering-based photovoltaic and other optoelectronic applications, and it offers a novel path to obtaining premium K2AgBiBr6 double perovskite.

Efficient Charge Injection for Perovskite Light‐Emitting Transistor

AbstractMetal halide perovskite semiconductors have demonstrated remarkable performance in light‐emitting‐diode applications in recent years. However, their potential application in other emerging optoelectronic devices, such as light‐emitting field‐effect transistors (LEFETs) is impeded by poor luminous efficiency due to inefficient charge injection. Here, an n‐type MgZnInO (MIZO) as the channel layer is synthesized to achieve efficient electron injection in perovskite LEFETs. These findings indicate that the incorporation of Mg not only suppresses the generation of oxygen vacancies but also optimizes the energy level alignment. These synergistic effects reduce non‐radiative recombination and improve interfacial charge transport. Consequently, the MIZO‐based perovskite LEFETs exhibit an improvement in threshold voltage, subthreshold swing, and field‐effect mobility. The electroluminescence performance shows a peak external quantum efficiency (EQE) of 1.97% with a maximum brightness of 2.1 × 104 cd m−2, accompanied by low‐efficiency roll‐off (an EQE of 1.88% at the current density of 810 mA cm−2). To the best of the author's knowledge, this represents the best luminous efficiency reported for perovskite LEFETs to date.

Estimation of the Charge Mobility of Phenanthroline derivatives with the view of Density Functional Theory: Reorganization Energy and Charge Transfer Integral are in play

Molecular arrangement and noncovalent interactions in organic materials greatly influence the charge mobility in organic light-emitting diodes (OLEDs), organic photovoltaics (OPVs), and organic field-effect transistors (OFETs). In the light of the this argument, we examined the electronic properties of the phenanthroline derivatives by considering the charge mobility with the combination of density functional theory and Marcus Charge Transfer Theory. The drift electron mobility of the molecule 1 and 2 were determined to 21.13 cm2 V-1 s-1 and 18.00 cm2 V-1 s-1, respectively through J type π⋯π stacking interactions created by small perpendicular distances between the adjacent rings. The effective charge pathways of the molecules were generated with strong π⋯π stacking interactions consolidated by noncovalent interactions in their solid phases. The electron reorganization energy for both molecules were determined smaller than that of holes which means they have n-type semiconductor properties. The charge transfer integrals were calculated with the optimization of molecules’ dimer configurations that the theoretical results demonstrate the charge transfer integral depends on the distance between the stacking rings. High charge transfer integral and small reorganization energy give the high charge mobility fort he semiconductor molecules. Beside the mobility, energy band gap, ionization potential, electron and hole injection barriers of the molecules were interpreted to further understand their electronic properties. Due to the small LUMO values which provide n-type molecule and small electron injection barrier. From the our work both molecules can be effective n type organic semiconductor devices with the high mobility and can be modified for more efficient charge transport in phenanthroline derivatives.

A Holistic Review of C = C Crosslinkable Conjugated Molecules in Solution-Processed Organic Electronics: Insights into Stability, Processibility, and Mechanical Properties.

Solution-processable organic conjugated molecules (OCMs) consist of a series of aromatic units linked by σ-bonds, which present a relatively freedom intramolecular motion and intermolecular re-arrangement under external stimulation. The cross-linked strategy provides an effective platform to obtain OCMs network, which allows for outstanding optoelectronic, excellent physicochemical properties, and substantial improvement in device fabrication. An unsaturated double carbon-carbon bond (C = C) is universal segment to construct crosslinkable OCMs. In this review, the authors will set C = C cross-linkable units as an example to summarize the development of cross-linkable OCMs for solution-processable optoelectronic applications. First, this review provides a comprehensive overview of the distinctive chemical, physical, and optoelectronic properties arising from the cross-linking strategies employed in OCMs. Second, the methods for probing the C = C cross-linking reaction are also emphasized based on the perturbations of chemical structure and physicochemical property. Third, a series of model C = C cross-linkable units, including styrene, trifluoroethylene, and unsaturated acid ester, are further discussed to design and prepare novel OCMs. Furthermore, a concise overview of the optoelectronic applications associated with this approach is presented, including light-emitting diodes (LEDs), solar cells (SCs), and field-effect transistors (FETs). Lastly, the authors offer a concluding perspective and outlook for the improvement of OCMs and their optoelectronic application via the cross-linking strategy.

Metal-assisted chemical etching beyond Si: applications to III-V compounds and wide-bandgap semiconductors.

Metal-assisted chemical etching (MacEtch) has emerged as a versatile technique for fabricating a variety of semiconductor nanostructures. Since early investigations in 2000, research in this field has provided a deeper understanding of the underlying mechanisms of catalytic etching processes and enabled high control over etching conditions for diverse applications. In this Review, we present an overview of recent developments in the application of MacEtch to nanomanufacturing and processing of III-V based semiconductor materials and other materials beyond Si. We highlight the key findings and developments in MacEtch as applied to GaAs, GaN, InP, GaP, InGaAs, AlGaAs, InGaN, InGaP, SiC, β-Ga2O3, and Ge material systems. We further review a series of active and passive devices enabled by MacEtch, including light-emitting diodes (LEDs), field-effect transistors (FETs), optical gratings, sensors, capacitors, photodiodes, and solar cells. By reviewing demonstrated control of morphology, optimization of etch conditions, and catalyst-material combinations, we aim to distill the current understanding of beyond-Si MacEtch mechanisms and to provide a bank of reference recipes to stimulate progress in the field.

Nanostructured Channel for Improving Emission Efficiency of Hybrid Light-Emitting Field-Effect Transistors.

We report on the mechanism of enhancing the luminance and external quantum efficiency (EQE) by developing nanostructured channels in hybrid (organic/inorganic) light-emitting transistors (HLETs) that combine a solution-processed oxide and a polymer heterostructure. The heterostructure comprised two parts: (i) the zinc tin oxide/zinc oxide (ZTO/ZnO), with and without ZnO nanowires (NWs) grown on the top of the ZTO/ZnO stack, as the charge transport layer and (ii) a polymer Super Yellow (SY, also known as PDY-132) layer as the light-emitting layer. Device characterization shows that using NWs significantly improves luminance and EQE (≈1.1% @ 5000 cd m-2) compared to previously reported similar HLET devices that show EQE < 1%. The size and shape of the NWs were controlled through solution concentration and growth time, which also render NWs to have higher crystallinity. Notably, the size of the NWs was found to provide higher escape efficiency for emitted photons while offering lower contact resistance for charge injection, which resulted in the improved optical performance of HLETs. These results represent a significant step forward in enabling efficient and all-solution-processed HLET technology for lighting and display applications.

Coplanar Conformational Structure of π-Conjugated Polymers for Optoelectronic Applications.

Hierarchical structure of conjugated polymers is critical to dominating their optoelectronic properties and applications. Compared to nonplanar conformational segments, coplanar conformational segments of conjugated polymers (CPs) demonstrate favorable properties for applications as a semiconductor. Herein, recent developments in the coplanar conformational structure of CPs for optoelectronic devices are summarized. First, this review comprehensively summarizes the unique properties of planar conformational structures. Second, the characteristics of the coplanar conformation in terms of optoelectrical properties and other polymer physics characteristics are emphasized. Five primary characterization methods for investigating the complanate backbone structures are illustrated, providing a systematical toolbox for studying this specific conformation. Third, internal and external conditions for inducing the coplanar conformational structure are presented, offering guidelines for designing this conformation. Fourth, the optoelectronic applications of this segment, such as light-emitting diodes, solar cells, and field-effect transistors, are briefly summarized. Finally, a conclusion and outlook for the coplanar conformational segment regarding molecular design and applications are provided.

Sequential in-situ growth of layered conjugated polymers for optoelectronics under electrochemical control.

Layered optoelectronic devices are manufactured using multistep procedures that require high precision in the spatial positioning of individual materials. Current technology uses costly and tedious procedures and instrumentation. In this work instead, we propose an approach which exploits the fundamental properties of the substrate to direct the growth of the next layer, here controlled by an electrochemical potential. We have electrochemically synthesized and characterized a series of polymeric materials that are most commonly used in the field. The films produced show gradient monomer ratios embedded in the polymeric film as a function of the distance from the working electrode. Under the optimized conditions, reproducible construction of simple electronic elements, e.g., rectifying diodes, is achieved. We argue that the sequential in situ method leads to gradient composition of polymer chains and the film resulting in the rectification of electric current. We discuss how this system can open new avenues in advanced optoelectronic applications, such as organic light-emitting diodes (OLEDs) or field-effect transistors (OFETs).

Improved Performance of Organic Light-Emitting Transistors Enabled by Polyurethane Gate Dielectric.

Organic light-emitting transistors (OLETs) are multifunctional optoelectronic devices that combine in a single structure the advantages of organic light-emitting diodes (OLEDs) and organic field-effect transistors (OFETs). However, low charge mobility and high threshold voltage are critical hurdles to practical OLET implementation. This work reports on the improvements obtained by using polyurethane films as a dielectric layer material in place of the standard poly(methyl methacrylate) (PMMA) in OLET devices. It was found that polyurethane drastically reduces the number of traps in the device, thereby improving electrical and optoelectronic device parameters. In addition, a model was developed to rationalize an anomalous behavior at the pinch-off voltage. Our findings represent a step forward to overcome the limiting factors of OLETs that prevent their use in commercial electronics by providing a simple route for low-bias device operation.

Achieving Bright Organic Light-Emitting Field-Effect Transistors with Sustained Efficiency through Hybrid Contact Design.

Organic light-emitting field-effect transistors (OLEFETs) with bilayer structures have been widely studied due to their potential to integrate high-mobility organic transistors and efficient organic light-emitting diodes. However, these devices face a major challenge of imbalance charge transport, leading to a severe efficiency roll-off at high brightness. Here, we propose a solution to this challenge by introducing a transparent organic/inorganic hybrid contact with specially designed electronic structures. Our design aims to steadily accumulate the electrons injected into the emissive polymer, allowing the light-emitting interface to effectively capture more holes even when the hole current increases. Our numerical simulations show that the capture efficiency of these steady electrons will dominate charge recombination and lead to a sustained external quantum efficiency of 0.23% over 3 orders of magnitude of brightness (4 to 7700 cd/m2) and current density (1.2 to 2700 mA/cm2) from -4 to -100 V. The same enhancement is retained even after increasing the external quantum efficiency (EQE) to 0.51%. The high and tunable brightness with stable efficiency offered by hybrid-contact OLEFETs makes them ideal light-emitting devices for various applications. These devices have the potential to revolutionize the field of organic electronics by overcoming the fundamental challenge of imbalance charge transport.

Microminiature Pressure Sensors Based on Diode Structures

The paper analyzes modern microminiature pressure sensors made on various diode structures, in particular on organic light-emitting diodes, field-effect transistors, photovoltaic elements and multi-circuit piezoresistive sensors. The possible areas of application of such sensors, their main advantages and disadvantages are shown. The study of 4 groups of samples of diode heterostructures based on CdS / ZnS / CuS / CdTe was carried out and the perspective of using pressure sensors based on these materials as an analogue of existing semiconductor devices was shown. On the basis of experimental studies with the application of pressure, twisting and illumination, it is substantiated that these structures are piezoelectric. The complete technological process of the step-by-step creation of these structures is presented. The obtained structures were analyzed: structural diagrams, current-voltage and piezoelectric characteristics in comparison with the characteristics of other piezoelectric materials are given. Possible areas of application of such structures are described. The provided design schemes and parameters of the obtained diode structures may be of interest to a wide range of specialists in the field of sensor technology and automation of various technological processes of microelectronic equipment manufacturing. It is shown that by changing the sensor manufacturing technologies and the concentration of chemical elements in the obtained films, it is possible to change the sensitivity of the sensor and the dynamic range of its operation, adapting the sensor parameters to the field of its application in the relevant measuring electronic equipment and pressure control systems.

Work function and energy level alignment tuning at Ti3C2Tx MXene surfaces and interfaces using (metal-)organic donor/acceptor molecules

Two-dimensional MXenes, with ${\mathrm{Ti}}_{3}{\mathrm{C}}_{2}{\mathrm{T}}_{x}$ being the most prominent member, show properties that make them promising for a manifold of applications, including electrodes in light-emitting diodes, solar cells, and field-effect transistors based on organic semiconductors. In these cases, the work function of MXenes plays an important role in the energy level alignment to the subsequently deposited organic layer, as it determines the electron and hole injection barriers. Therefore, methods for controlling the ${\mathrm{Ti}}_{3}{\mathrm{C}}_{2}{\mathrm{T}}_{x}$ work function should be developed. We demonstrate that, by using thin layers of (metal-)organic donor/acceptor molecules, the work function of ${\mathrm{Ti}}_{3}{\mathrm{C}}_{2}{\mathrm{T}}_{x}$ can be tuned over a range of $&gt;3$ eV. This enables tuning the energy level alignment to a subsequently deposited organic semiconductor, all the way from intrinsic Fermi level pinning at the highest occupied molecular energy level (minimal hole injection barrier) to pinning at the lowest unoccupied level (minimal electron injection barrier). Furthermore, it is shown that a predominantly oxygen-terminated surface does not lead to an extraordinary high work function, in contrast to theoretical predictions. The proposed strategy may greatly expand the use of MXenes in conjunction with organic hole and electron transport layers in optoelectronic devices.

The construction of white-light-emitting anisotropic hydrogel

In this work, hybrid anisotropic hydrogel is developed through dispersing carbon quantum dots, ultrahigh magnetic nanoparticle-coated alumina (Fe/Al2O3) platelets in acrylamide aqueous solution in the assistance of magnetic field, then fix the oriented structure via gelation. The aligned Fe/Al2O3 platelets result in formation of anisotropic structure, thus endows the hydrogels mechanical anisotropy and fluorescent anisotropy. White-light emission is obtained via varying the weight ratio of yellow-emitting ZnO QDs and blue-emitting N,S-CDs. This strategy not only enriches the mechanical/fluorescent dual anisotropic soft materials, but also have great potential application in the fields of organic light-emitting diodes, nonlinear optics and field effect transistors.

Simultaneously improving the quality factor and outcoupling efficiency of organic light-emitting field-effect transistors with planar microcavity.

Organic light-emitting field-effect transistors (OLEFETs) are regarded as an ideal device platform to achieve electrically pumped organic semiconductor lasers (OSLs). However, the incorporation of a high-quality resonator into OLEFETs is still challenging since the process usually induces irreparable deterioration to the electric-related emission performance of the device. We here propose a dual distributed Bragg reflector (DBR)-based planar microcavity, which is verified to be highly compatible with the OLEFETs. The dual DBR planar microcavity shows the great advantage of simultaneously promoting the quality (Q) factor and outcoupling efficiency of the device due to the reduced optical loss. As a result, a moderately high Q factor of ∼160, corresponding to EL spectrum linewidth as narrow as 3.2 nm, concomitantly with high outcoupling efficiency (∼7.1%) has been successfully obtained. Our results manifest that the dual DBR-based planar microcavity is a promising type of resonator, which might find potential applications in improving the spectra and efficiency performance of OLEFETs as well as in OLEFET-based electrically pumped OSLs.

A Mini Review on the Development of Conjugated Polymers: Steps towards the Commercialization of Organic Solar Cells

This review article covers the synthesis and design of conjugated polymers for carefully adjusting energy levels and energy band gap (EBG) to achieve the desired photovoltaic performance. The formation of bonds and the delocalization of electrons over conjugated chains are both explained by the molecular orbital theory (MOT). The intrinsic characteristics that classify conjugated polymers as semiconducting materials come from the EBG of organic molecules. A quinoid mesomeric structure (D-A ↔ D+ = A-) forms across the major backbones of the polymer as a result of alternating donor-acceptor segments contributing to the pull-push driving force between neighboring units, resulting in a smaller optical EBG. Furthermore, one of the most crucial factors in achieving excellent performance of the polymer is improving the morphology of the active layer. In order to improve exciton diffusion, dissociation, and charge transport, the nanoscale morphology ensures nanometer phase separation between donor and acceptor components in the active layer. It was demonstrated that because of the exciton's short lifetime, only small diffusion distances (10-20 nm) are needed for all photo-generated excitons to reach the interfacial region where they can separate into free charge carriers. There is a comprehensive explanation of the architecture of organic solar cells using single layer, bilayer, and bulk heterojunction (BHJ) devices. The short circuit current density (Jsc), open circuit voltage (Voc), and fill factor (FF) all have a significant impact on the performance of organic solar cells (OSCs). Since the BHJ concept was first proposed, significant advancement and quick configuration development of these devices have been accomplished. Due to their ability to combine great optical and electronic properties with strong thermal and chemical stability, conjugated polymers are unique semiconducting materials that are used in a wide range of applications. According to the fundamental operating theories of OSCs, unlike inorganic semiconductors such as silicon solar cells, organic photovoltaic devices are unable to produce free carrier charges (holes and electrons). To overcome the Coulombic attraction and separate the excitons into free charges in the interfacial region, organic semiconductors require an additional thermodynamic driving force. From the molecular engineering of conjugated polymers, it was discovered that the most crucial obstacles to achieving the most desirable properties are the design and synthesis of conjugated polymers toward optimal p-type materials. Along with plastic solar cells (PSCs), these materials have extended to a number of different applications such as light-emitting diodes (LEDs) and field-effect transistors (FETs). Additionally, the topics of fluorene and carbazole as donor units in conjugated polymers are covered. The Stille, Suzuki, and Sonogashira coupling reactions widely used to synthesize alternating D-A copolymers are also presented. Moreover, conjugated polymers based on anthracene that can be used in solar cells are covered.

High-performing organic electronics using terpene green solvents from renewable feedstocks

Accelerating the shift towards renewable materials and sustainable processes for printed organic electronic devices is crucial for a green circular economy. Currently, the fabrication of organic devices with competitive performances is linked to toxic petrochemical-based solvents with considerable carbon emissions. Here we show that terpene solvents obtained from renewable feedstocks can replace non-renewable environmentally hazardous solvent counterparts in the production of highly efficient organic photovoltaics (OPVs) light-emitting diodes (OLEDs) and field-effect transistors (OFETs) with on-par performances. Using a Hansen solubility ink formulation framework, we identify various terpene solvent systems and investigate effective film formation and drying mechanisms required for optimal charge transport. This approach is universal for state-of-the-art materials in OPVs, OLEDs and OFETs. We created an interactive library for green solvent selections and made it publicly available through the OMEGALab website. As potential carbon-negative solvents, terpenes open a unique and universal approach towards efficient, large-area and stable organic electronic devices.

Microcavities integrated in metal halide perovskite light-emitting field-effect transistors

Metal halide perovskites are materials that show unique characteristics for photovoltaics and light emission. Amplified spontaneous emission and stimulated emission has been shown with these materials, together with electroluminescence in light-emitting diodes and light-emitting transistors. An important achievement that combine stimulated emission and electroluminescence could be the fabrication of electrically driven metal halide perovskite lasers.In this work, the integration of metal halide perovskite light-emitting field-effect transistors with photonic microcavities is proposed. This can lead to the engineering of electrically driven lasers. The microcavities have been designed in order to have the cavity mode at 750 nm, which is the peak wavelength of the electroluminescent spectrum of recently reported MaPbI3-based electroluminescent devices. The optical properties of the photonic microcavities have been simulated by means of the transfer matrix method, considering the wavelength dependent refractive indexes of all the materials involved. The material for the gate is indium tin oxide, while different materials, either inorganic or organic, have been considered for the microcavity architectures.

Theoretical Study of the Structural, Optoelectronic, and Reactivity Properties of N-[5′-Methyl-3′-Isoxasolyl]-N-[(E)-1-(-2-)]Methylidene] Amine and Some of Its Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Complexes for OLED and OFET Applications

Herein, we report the structural, electronic, and charge transfer properties of N-[5′-methyl-3′-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene] amine (L) and its Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ complexes (dubbed A, B, C, D, and E, respectively) using the density functional theory (DFT). All molecules investigated were optimized at the BP86/def2-TZVP/RI level of theory. Single point energy calculations were carried out at the M06-D3ZERO/def2-TZVP/RIJCOSX level of theory. Reorganization energies of the hole and electron (λh and λe) and the charge transfer mobilities of the electron and hole (μe and μh) have been computed and reported. The λe and λh values vary in the order D &gt; E &gt; A &gt; B &gt; C &gt; L and E &gt; A &gt; D &gt; L &gt; C &gt; B, respectively, while μe and μh vary in the order B &gt; C &gt; L &gt; A &gt; E &gt; D and C &gt; B &gt; A &gt; L &gt; E &gt; D, respectively. μh of B (39.5401 cm2·V−1S−1) and C (366.4740 cm2·V−1s−1) is remarkably large, suggesting their application in organic light-emitting diode (OLED) and organic field-effect transistor (OFET) technologies. Electron excitation analysis based on time-dependent (TD)-DFT calculations revealed that charge transfer excitations may significantly affect charge transfer mobilities. Based on charge transfer mobility results, B and C are outstanding and are promising molecules for the manufacture of electron and hole-transport precursor materials for the construction of OLED and OFET devices as compared to L. The results also show that L and all its complexes interestingly have higher third-order NLO activity than those of para-nitroaniline, a prototypical NLO molecule.