Low Hole Research Articles

Organic Field Effect Transistors Comprising Copolymers Synthesized without Structure-Directing Moieties with Enhanced Carrier Mobility

Conjugated materials are synthesized by C–C bond formation reactions. Trimethyltin and boronic acid are two widely used structure-directing moieties. While using the ethynyl moiety as a part of the monomer, additional structure-directing moieties are not needed. However, ethynylene will be part of the conjugated material. Often, the polymers with an ethynylene moiety negatively impact the polymers’ properties. However, the ethynylene moiety could minimize the dihedral angle if the monomer has steric functionalities. For example, BODIPY is an attractive monomer due to its high molar extinction coefficient, partial quinoidal character, and high quantum yield. However, materials based on BODIPY exhibited poor charge carrier mobility due to steric hindrance generated by four methyl groups. Herein, we copolymerize BODIPY with ethynylene comprising i-indigo and thieno-i-indigo. The copolymer with thieno-i-indigo showed increased molecular weight and significantly reduced band gap compared to the copolymer with i-indigo. The copolymer with i-indigo showed immeasurably low hole transport mobility. On the other hand, the copolymer with thieno-i-indigo exhibited 0.003 cm2V–1 s–1. These measurements were made using field effect transistors. We also measured the charge carrier mobility using the space charge-limited current method. Both copolymers exhibited a mobility of 10–3 cm2 V–1 s–1.

Polaron-induced metal-to-insulator transition in vanadium oxides from density functional theory calculations

Vanadium oxides have been extensively studied as phase-change memory units in artificial synapses for neuromorphic computing due to their metal-insulator transitions (MIT) at or near room temperature. Recently, injection of charge carriers into vanadium oxides, e.g., via optically via a heterostructure, has been proposed as an alternative switching mechanism and also potentially as a means to tune the MIT temperature. In this study, we explore the formation of small polarons in the low temperature (LT) insulating phases for ${\mathrm{V}}_{3}{\mathrm{O}}_{5}, {\mathrm{VO}}_{2}$, and ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$, and the barriers to their migration using density functional theory calculations. We find that ${\mathrm{V}}_{3}{\mathrm{O}}_{5}$ exhibits very low hole and electron polaron migration barriers ($<100$ meV) compared to ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$ and ${\mathrm{VO}}_{2}$, leading to much higher estimated polaronic conductivity. We also link the relative migration barriers to the amount of distortion that has to travel when the polaron migrate from one site to another. Polarons in ${\mathrm{V}}_{3}{\mathrm{O}}_{5}$ also have smaller binding energies to vanadium and oxygen vacancy defects. These results suggest that the triggering of the MIT via injection of charge carriers are due to the formation of small polarons that can migrate rapidly through the crystal.

Microscale thermo-hydro-mechanical modeling of thermal recovery of shale gas

The development of horizontal drilling and hydraulic fracturing technologies have made the commercial extraction of shale gas resources come true. However, significant amounts of shale gas are still unattainable even with these technical breakthroughs. One major reason is that up to 85% of total gas-in-place in shale reservoirs could be adsorbed gas. Thus, how much more adsorbed gas can be released will significantly impact the ultimate gas recovery. In recent years, the concept of using thermal stimulation to enhance shale gas recovery has been proposed as more gas desorbs under the higher temperature conditions. In this paper, a fully coupled thermo-hydro-mechanical (THM) model is developed to characterize gas transport and extraction in shale matrix from the microscopic perspective during thermal treatment. A set of partial differential equations are defined to model the coupled processes involved: (1) geomechanical deformation of heterogenous shale matrix; (2) gas adsorption/desorption and flow in heterogenous shale matrix; and (3) thermal transport in heterogenous shale matrix. All these processes are linked together through the porosity and apparent permeability models. This microscale THM model is verified against an analytical solution available in the literature. The verified model is then applied to investigate rock and fluid responses in shale during thermal treatment and the impacts of operation and rock physical parameters on gas recovery. Simulation results indicate that a greater thermal treatment temperature, a lower bottom hole pressure, a larger total organic carbon content and a larger Langmuir volume enhances ultimate gas recovery; and that shale thermal properties and matrix permeability impact initial gas recovery but does not impact ultimate gas recovery.

Evaluating the Rate-determining Steps of Oxygen Permeation in Ba<sub>0.5</sub>La<sub>0.5</sub>FeO<sub>3−</sub><i><sub>δ</sub></i> Perovskite

Perovskite oxides obtained from Ba1−xLaxFeO3−δ (BLF) are considered beneficial materials for electrodes of solid oxide fuel cells and oxygen permeation membranes because of their high oxygen permeability, which is a criterion of oxide ion (O2−)-electronic mixed conductivity. In this paper, the prime focus was to understand the oxygen permeation mechanism through surface exchange and bulk diffusion of the Ba0.5La0.5FeO3−δ (BLF55) sample. The permeated oxygen flux displayed higher than that of the typical mixed conductor La0.6Sr0.4Co0.2Fe0.8O3−δ (LSCF), which was explored simultaneously with corresponding oxygen chemical potentials employing an especial experimental setup. This study found that the surface exchange reaction on the oxygen-lean side was the rate-determining step (RDS) of the oxygen permeation below 800 °C, resulting from lower hole concentration on the oxygen-lean side surface. Enhancing the charge transfer from the surface oxygen by increasing hole concentration is a prime important strategy to improve the surface exchange reaction.

Enhanced performance of flexible quantum dot light-emitting diodes using a low-temperature processed PTAA hole transport layer

Low-temperature processing is important for improving the stability and performance of flexible quantum dot light-emitting diodes (QLEDs). In this study, QLEDs were fabricated using poly[bis(4-phenyl) (2,4,6-trimethylphenyl)amine] (PTAA) as a suitable hole transport layer (HTL) material owing to its low-temperature processability and vanadium oxide as the low-temperature solution-processable hole injection layer material. The maximum luminance and highest current efficiency of the QLEDs on a glass substrate with an optimal PTAA HTL was 8.9 × 104 Cd/m2 and 15.9 Cd/A, respectively, which was comparable to that of conventional devices. The QLEDs on a flexible substrate showed a maximum luminance of 5.4 × 104 Cd/m2 and highest current efficiency of 5.1 Cd/A. X-ray and ultraviolet photoelectron spectroscopies were used to investigate the chemical state and interfacial electronic structure according to the materials and the state changes of the HTL, respectively. The interfacial electronic structure showed that PTAA exhibited a better hole transport ability owing to its low hole injection barrier ({Phi }_{{text{h}}}). Moreover, QLEDs with a PTAA HTL could operate as photosensors under reverse bias conditions. These results indicate that the low-temperature-processed PTAA HTL is suitable for improving the performance of flexible QLEDs.

Design and Performance Analysis of Low Sub-threshold Swing p-Channel Cylindrical Thin-film Transistors

Background: Tin monoxide (SnO) attracts considerable interest for p-channel Cylindrical Thin Film Transistors (CTFTs) applications due to their merits, including low hole effective mass, Sn s and O p orbital hybridization at the valance band maxima, and ambipolar nature, among other p-type oxide semiconductors. Objective: This article analyses the influence of channel radius and the impact of dielectric materials on the performance of SnO-based CTFT devices through 3D numerical simulations. Methods: The radius of the active layer in the CTFT was varied in the range from 10 nm to 30 nm, and it has been observed that an increase in channel radius reduces the switching behavior of the devices. Results: The 10 nm thick CTFT exhibited superior results with a lower threshold voltage of 1.5 V and higher field-effect mobility of 13.12 cm2/V-s over other simulated CTFTs. Conclusion: The obtained mobility values are superior to the existing planar TFTs reports. To improve the device performance further, the CTFTs with various dielectric materials have been simulated and optimized with high field-effect mobility and low sub-threshold swing values.

A Mixed Organic-Inorganic Interlayer With Tunable Electrical Properties Enabling Stable and Efficient Perovskite Light-Emitting Diodes

The operational stability of perovskite light-emitting diodes (PeLEDs) is subjected to undesired Joule heating induced by the charge imbalance and the current leakage. The hole injection efficiency is inferior to that of electrons in the electron-dominated PeLEDs, owing to the low hole mobility of hole transport materials and a relatively large hole injection barrier. Herein, we inserted a mixed interlayer of 4,7-diphenyl-1,10-phenanthroline and cesium carbonate (Bphen:Cs2CO3) (~10 nm) between the electron transport layer (ETL) TPBi and the metal cathode to improve the charge imbalance by optimizing the electron injection and suppressing the current leakage. Compared to TPBi, the Bphen interlayer builds a larger electron injection barrier from the cathode to perovskite layer owing to its shallower lowest unoccupied molecular orbital (LUMO), leading to inefficient electron injection. The Cs2CO3, an n-type dopant, was co-evaporated with Bphen to increase the conductivity and thus balance the electron and hole transport. The resultant quasi-2D PeLED achieves an external quantum efficiency of 17.62% and an operational lifetime of over 1900 min at an initial luminance of 100 cd <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\text{m}^{-{2}}$ </tex-math></inline-formula> .

Symmetric and Excellent Scaling Behavior in Ultrathin n‐ and p‐Type Gate‐All‐Around InAs Nanowire Transistors

AbstractComplementary metal‐oxide‐semiconductor (CMOS) field‐effect transistors (FETs) are the key component of a chip. Bulk indium arsenide (InAs) owns nearly 30 times higher electron mobility µe than silicon but suffers from a much lower hole mobility µh (µe/µh = 80), thus unsuited to CMOS application with a single material. Through the accurate ab initio quantum‐transport simulations, the performance gap between the NMOS and PMOS is significantly narrowed is predicted and even vanished in the sub‐2‐nm‐diameter gate‐all‐around (GAA) InAs nanowires (NW) FETs because the inversion of the light and heavy hole bands occurs when the diameter is shorter than 3 nm. It is further proposed several feasible strategies for further improving the performance symmetry in the GAA InAs NWFETs. Short‐channel effects are effectively depressed in the symmetric n‐ and p‐type GAA InAs NWFETs till the gate length is scaled down to 2 nm according to the standards of the International Technology Roadmap for Semiconductors. Therefore, the ultrasmall GAA InAs NWFETs possess tremendous prospects in CMOS integrated circuits.

Competing chiral d -wave superconductivity and magnetic phases in the strong-coupling Hubbard model on the honeycomb lattice

We address the competing superconducting and magnetic phases on the honeycomb lattice, in a field-theoretic approach suitable to yield a low-energy perturbative theory for the strong-coupling limit of the Hubbard model, both at half filling and in the low and high hole-doped regimes. The effective low-lying Hamiltonian is presented in terms of charge (Grassmann fields) and spin [SU(2) gauge fields] degrees of freedom. We analyze the competing phases by calculating the ground-state energy, electronic spectrum, and other observables associated with the $s$- and ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}+i{d}_{xy}$-wave superconducting phases, doped antiferromagnetic, and doped ferromagnetic states. We find that, while the antiferromagnetic order has the lowest ground-state energy for low hole doping near half filling, a dominant superconducting state with chiral ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}+i{d}_{xy}$-wave symmetry emerges in the vicinity of the Van Hove singularity in the high hole-doped regime, with the presence of a quantum first-order transition accompanied by spatial phase separation. We highlight that advances in the understanding of chiral superconducting states on the honeycomb lattice are relevant to a number of doped compounds including the graphene monolayer system.

Enhancing hole extraction via carbon nanotubes/poly(3-hexylthiophene) composite for carbon-based CsPbI2Br solar cells with a new record efficiency

Carbon-based perovskite solar cells (C-PSCs) benefit from the chemical inertness and hydrophobicity of carbon electrodes, resulting in high stability. Generally, C-PSCs have lower photovoltaic performance than metal electrode-based ones. This is primarily attributed to the low hole extraction efficiency at the interface between the perovskite and the carbon electrode. We synthesized a carbon nanotube/poly(3-hexylthiophene) (CNT/P3HT, denoted as CP) composite as a hole transport material to construct the state-of-the-art C-PSCs. The strong π-π interaction between P3HT and CNTs increases P3HT crystallinity and improves CNT dispersibility. Compared with pure P3HT, CNT in the CP composite provides a high-speed channel for hole transmission, lowering charge transmission impedance and improving hole extraction efficiency. This CP composite was used to assemble CsPbI2Br C-PSCs, resulting in increases in open-circuit voltage from 1.233 to 1.355 V and power conversion efficiency from 13.29% to 15.56%, a new record for all-inorganic perovskite C-PSCs.

A Multifunctional Small-Molecule Hole-Transporting Material Enables Perovskite QLEDs with EQE Exceeding 20%

Hole-transporting materials (HTMs) play critical roles in the device performance and stability of perovskite quantum dot light-emitting diodes (Pe-QLEDs). However, the development of small-molecule HTMs for achieving high-performance Pe-QLEDs has proven to be very challenging because of their low hole mobility and poor solvent resistance. Herein, we tailor-made a multifunctional small-molecule HTM, termed X10, with methoxy as the substituents, for application in Pe-QLEDs. X10 features high hole mobility, good film-forming ability, and strong solvent resistance ability as well as defect passivation effect. Subsequently, Pe-QLEDs employing X10 as HTM presented a promising external quantum efficiency (EQE) of 20.18%, which is 7-fold higher than that of the reference HTM-TCTA-based ones (EQE ≈ 2.88%). To the best of our knowledge, this is the first case in which a small-molecule HTM displays a high EQE over 20% in Pe-QLEDs. Our work provides important guidance for the rational design of multifunctional small-molecule HTMs for high-performance Pe-QLEDs.

Phase diagram of mixed-dimensional anisotropic t−J models

We study the phase diagram of two different mixed-dimensional $t-J_z-J_{\perp}$-models on the square lattice, in which the hopping amplitude $t$ is only nonzero along the $x$-direction. In the first, bosonic, model, the spin exchange amplitude $J_{\perp}$ is negative and isotropic along the $x$ and $y$ directions of the lattice, and $J_z$ is isotropic and positive. The low-energy physics is characterized by spin-charge separation: the holes hop as free fermions in an easy-plane ferromagnetic background. In the second model, $J_{\perp}$ is restricted to the $x$-axis while $J_z$ remains isotropic and positive. The model is agnostic to particle statistics, and shows stripe patterns with anti-ferromagnetic N{\'e}el order at low temperature and high hole concentrations, in resemblance of the mixed-dimensional $t-J_z$ and $t-J$ models. At lower hole concentration, a very strong first order transition and hysteresis loop is seen extending to a remarkably high 14(1)% hole doping.

A numerical simulation investigation on low permeability reservoirs air flooding: Oxidation reaction models and factors

A precise oxidation reaction model determines the reliability of numerical simulation results and the prediction of field performance of air injection-based enhanced oil recovery (EOR). By reviewing the classical oxidation reaction model and combining with geological characteristics of a low permeability reservoir, this work creatively divides pseudo-components and temperature regions and further proposes the improved low temperature oxidation (LTO), middle temperature oxidation (MTO), and high temperature oxidation (HTO) numerical models with chemical reaction coefficients. The EOR effects of reservoir temperature, permeability, air flow rate and bottom hole pressure during LTO and full temperature regions are determined on the basis of a 3D reservoir simulation model via CMG STARS. The results show that peak oil production rates of N2 flooding and LTO are 17.70 and 29.97 m3/d, respectively. The cumulative oil production in LTO stage is about 35%, which is higher than that in N2 flooding. The oxygen addition reaction in LTO stage can release much heat and increase sweep efficiency from thermal expansion and viscosity reduction. The peak oil production rates of LTO and full temperature oxidation (FTO) reactions are 42.16 and 44.34 m3/d, respectively, and the cumulative oil production of the FTO model was about 17% higher than that of LTO. The FTO model could more truly reflect the production performance during air flooding of low permeability oil reservoir. Strong oxygen consumption capacity and significant heat release effects can be observed under higher initial temperature, permeability, air flow rate, and lower bottom hole pressure. Thermal flooding and flue gas flooding are the main EOR mechanisms in FTO process. Considering the inescapable field problem of gas channeling, thorough contact between oil and air can be promoted by artificially preheating oil reservoir and adjusting air injection rate and pressure. Thus, oil recovery can be further improved under the premise of ensuring the safety of field application of air flooding technique.

Enhancing the Performance of Quantum Dot Light-Emitting Diodes Using Solution-Processable Highly Conductive Spinel Structure CuCo2O4 Hole Injection Layer.

Charge imbalance in quantum-dot light-emitting diodes (QLEDs) causes emission degradation. Therefore, many studies focused on improving hole injection into the QLEDs-emitting layer owing to lower hole conductivity compared to electron conductivity. Herein, CuCo2O4 has a relatively higher hole conductivity than other binary oxides and can induce an improved charge balance. As the annealing temperature decreases, the valence band maximum (VBM) of CuCo2O4 shifts away from the Fermi energy level (EF), resulting in an enhanced hole injection through better energy level alignment with hole transport layer. The maximum luminance and current efficiency of the CuCo2O4 hole injection layer (HIL) of the QLED were measured as 93,607 cd/m2 and 11.14 cd/A, respectively, resulting in a 656% improvement in luminous performance of QLEDs compared to conventional metal oxide HIL-based QLEDs. These results demonstrate that the electrical properties of CuCo2O4 can be improved by adjusting the annealing temperature, suggesting that solution-processed spinel can be applied in various optoelectronic devices.

There and back again: Understanding the critical properties of backsplash galaxies

ABSTRACT Backsplash galaxies are galaxies that once resided inside a cluster, and have migrated back outside as they move towards the apocentre of their orbit. The kinematic properties of these galaxies are well understood, thanks to the significant study of backsplashers in dark matter-only simulations, but their intrinsic properties are not well-constrained due to modelling uncertainties in subgrid physics, ram pressure stripping, dynamical friction, and tidal forces. In this paper, we use the IllustrisTNG300-1 simulation, with a baryonic resolution of Mb ≈ 1.1 × 107 M⊙, to study backsplash galaxies around 1302 isolated galaxy clusters with mass 1013.0 &amp;lt; M200,mean/M⊙ &amp;lt; 1015.5. We employ a decision tree classifier to extract features of galaxies that make them likely to be backsplash galaxies, compared to nearby field galaxies, and find that backsplash galaxies have low gas fractions, high mass-to-light ratios, large stellar sizes, and low black hole occupation fractions. We investigate in detail the origins of these large sizes, and hypothesize their origins are linked to the tidal environments in the cluster. We show that the black hole recentring scheme employed in many cosmological simulations leads to the loss of black holes from galaxies accreted into clusters, and suggest improvements to these models. Generally, we find that backsplash galaxies are a useful population to test and understand numerical galaxy formation models due to their challenging environments and evolutionary pathways that interact with poorly constrained physics.

Alkali element (Li, Na, K, and Rb) doping of Cu2BaGe1−xSnxSe4 films

Alkali elements (Li, Na, K, and Rb) were used as prospective p-type dopants for Cu2BaGe1−xSnxSe4 films to address the low hole carrier density, and associated changes in film properties were investigated.

Effect of substitution doping and surface adsorption of Al atoms on photocatalytic decomposition of water and oxygen from BiVO&lt;sub&gt;4&lt;/sub&gt; (010) crystal surface

Using solar photoelectrochemical decomposition of water to produce hydrogen and oxygen is one of the most feasible approaches to obtaining renewable energy. Compared with hydrogen-evolution reaction (HER), the oxygen-evolution reaction (OER) is very complex, there are four sluggish proton-coupled electron transfer processes. It is critical to improve OER performance. The BiVO&lt;sub&gt;4&lt;/sub&gt; (010) facet possesses low surface energy, strong visible absorption, and good activity for OER, and is considered as one of the most suitable PEC catalysts. However, its poor electron conductivity, low charge carrier mobility, and high charge recombination rates significantly limit its practical applications. To achieve highly active OER photocatalysts, we modify BiVO&lt;sub&gt;4&lt;/sub&gt; (010) facet by substitutial doping with Al atom and surface adsorption with Al atom. According to density functional theory calculations, we compare OER performances of these two modified BiVO&lt;sub&gt;4&lt;/sub&gt; (010) facets. The results show that both approaches can effectively regulate the electronic structure of BiVO&lt;sub&gt;4&lt;/sub&gt; and then tune OER activity resulting from the change of the structure. Though Al substitutional doping reduces the band gap of the (010) facet and enhances the visible light absorption, the improvement of OER performance is not significant because the doping site is inside and has little influence on the surface active site. Importantly, the surface adsorption of Al atom is considered as an efficient means to improve the OER activity on BiVO&lt;sub&gt;4&lt;/sub&gt; (010) facet due to the combined action between surface adsorbed Al and active site Bi atoms. Al adsorbed (010) facet exhibits excellent OER catalytic activity: 1) the induction of localized states and the reduction of band gap are conducive to the electronic transition, optical absorption, thus increasing the electrical conductivity; 2) there is lower hole effective mass, and thus effectively enhancing the ability to transfer from anode surface to electrolyte surface, thereby increasing the difference between the effective mass ratio of electron−hole pairs and 1 and effectively reducing the electron-hole recombination; 3) the nteraction between the active sites and oxygen-containing intermediates is reinforced in the OER process, therefore the potential determining step of OER decreases effectively. This work provides an important reference for designing efficient and stable two-dimensional semiconductor-based photocatalysts for OER. We believe that it will arouse great interest of the BiVO&lt;sub&gt;4&lt;/sub&gt; community and motivate numerous experimental researches.

High-Performance P-Type Germanium Tri-Gate FETs via Green Nanosecond Laser Crystallization and Counter Doping for Monolithic 3-D ICs

This paper proposed a fabrication of p-type Germanium (Ge) tri-gate field-effect transistors (Tri-gate FETs) via green nanosecond laser crystallization (GNSLC) and counter doping (CD). By using the GNSLC, the nano-crystalline-Ge (nc-Ge) with a grain size of 80 nm could be turned into polycrystalline Ge (poly-Ge) with that of above 1 μm. With the increase of laser power, the improved crystallinity and lower hole concentration of poly-Ge were also verified by Raman spectra and Hall measurement. To fabricate the high-performance Ge Tri-gate FETs, the chemical-mechanical planarization (CMP) and counter doping (CD) process would further be utilized. The CMP process eliminated the surface roughness of poly-Ge while the CD process decreased the hole concentration of poly-Ge or even converted that into an N-type one. The effect of the CD on the performance of ptype Ge Tri-gate FETs was further investigated. Consequently, the GNSLC Ge Tri-gate FETs showed threshold voltage (Vth) of -0.41 V, ION of 7.10 10-6, and IOFF of 1.28 10-9 respectively, indicating better crystallinity of the Ge channel.

Synthesis of visible-light driven CeO2/g-C3N5 heterojunction with enhanced photocatalytic performance for organic dyes

In order to improve the photocatalytic property of g-C3N5, series of CeO2/g-C3N5 composites were prepared by calcination method. Rhodamine B (RhB), methylene blue (MB) and methyl orange (MO) were degraded under visible light to reflect the photocatalytic activity of CeO2/g-C3N5 composites. The results showed that the specific surface area of 10 wt% CeO2/g-C3N5-400 composites was 28.2 m2 g−1, while g-C3N5 was 3.9 m2 g−1. According to UV-Vis and PL results, 10 wt% CeO2/g-C3N5-400 composites have enhanced visible light absorption and low electron hole recombination rate. Thus, 10 wt% CeO2/g-C3N5-400 composites exhibited excellent photocatalytic activity. The degradation rates of RhB and MB by 10 wt% CeO2/g-C3N5-400 composites were 71 % and 99 % after 150 min. But the removal rates of RhB by CeO2 and g-C3N5 were only 14 % and 26 %. Combining trapping experiments and EPR results, •O2- was the major active species in the photodegradation reaction. Sample 10 wt% CeO2/g-C3N5-400 composites also remained outstanding photocatalytic stability after 4 cycles. The possible photocatalytic mechanism was also elucidated. In a word, CeO2/g-C3N5 composites are promising for photodegradation of organic dyes under visible light.

Optoelectronic design and charge transport properties of Benzodifuran (BDF) isomers for organic electronic devices: DFT/TD-DFT insights

The primary goal of this work is to provide a comprehensive analysis of the charge transport and optoelectronic characteristics of all the isomers of benzodifuran (BDF) for organic electronic devices in order to suggest qualified materials/candidates for organic photovoltaic devices. Density functional theory (DFT) calculations were performed for all possible isomers of BDF and results are compared with corresponding experimental known isomers. Time Dependent-Density Functional Theory (TD-DFT) is used for the calculation of the absorption and HOMO-LUMO energy levels. To characterize the electronic charge transport state in these isomers, the ionization potentials (IP), reorganization energies (hole and electron), and electron affinities (EA) of all the isomers are investigated. Comparatively, all the BDF isomers are having low electron and hole reorganization energies and hence they can be used in the organic electronic material fabrication.