Charge Transport Characteristics Research Articles

Charge Transport Characteristics in Doped Organic Semiconductors Using Hall Effect

Numerical computations through the finite element method (FEM) are used to determine the impact of doping on carrier concentration and recombination between charges in time for organic semiconductor diodes having low mobility. The Hall effect is used to determine the effects of doping on the performance and reliability of organic semiconductor devices by accurately modeling these processes. In this work, the number density of charge carriers and Hall voltages are computed for n-type doped semiconductors with two different recombination processes, such as non-Langevin and Langevin-type. The findings reveal that in the Langevin system with β′=1, the number density of charge carriers is almost five and four times lower compared with the non-Langevin system with β′=0.01 for increasing dopant concentrations of Npd = 1 and 3, respectively. The Langevin system also had lower Hall voltages than the steady-state and non-Langevin systems for different magnetic fields with dopants, and the non-Langevin system had nearly identical Hall voltages as the steady-state case. The outcome of the current work provides insights into charge transportation mechanisms in low-mobility doped organic semiconductors with Hall effect measurements to improve device efficiency.

Aluminum-Doped Indium Oxide Electron Transport Layer Grown by Atomic Layer Deposition: Highly Efficient and Damage-Resistant Interconnection Solution for All-Perovskite Tandem Solar Cells with 25.46% Efficiency.

In fabricating high-efficiency all-perovskite tandem solar cells (APTSCs) with a p-i-n configuration, the electron transport layer (ETL) plays a critical role in facilitating the transport of photogenerated electrons from the front cell to the recombination layer and protecting the front cell from damage during rear cell fabrication. This study introduces aluminum-doped In2O3 (AIO) films grown by atomic layer deposition (ALD) as a promising ETL for high-efficiency APTSCs. ALD-grown AIO films with an optimized Al concentration exhibit superior charge transport characteristics, excellent transparency, and damage-resistant barrier properties against solution infiltration compared with conventional SnO2 ETLs and undoped ALD In2O3. Using an ALD SnO2/3 at.% AIO bilayer as the electron transport layer, an efficiency of 18.33% is achieved from single-junction wide bandgap perovskite solar cells. Furthermore, the use of ALD SnO2/3 at.% AIO ETL enables the reliable fabrication of APTSCs with negligible solution damage to the front cell and minimized power loss. Consequently, APTSC employing the ALD AIO-based ETL exhibit an excellent photoconversion efficiency of 25.46%, outperforming APTSCs with the ALD SnO2 ETL.

Exceptional Field Effect and Negative Differential Conductance in Spiro-Conjugated Single-Molecule Junctions.

The advancement of molecular electronics endeavors to build miniaturized electronic devices using molecules as the key building blocks by harnessing their internal structures and electronic orbitals. To date, linear planar conjugated or cross-conjugated molecules have been extensively employed in the fabrication of single-molecule devices, benefiting from their good conductivity and compatibility with electrode architectures. However, the development of multifunctional single-molecule devices, particularly those with unique charge transport properties, necessitates a more rigorous selection of molecular materials. Among different assortments of molecules suited for the construction of molecular circuits, Spiro-conjugated structures, specifically spirobifluorene derivatives, stand out as promising candidates due to their distinctive electronic properties. In this work, we focus on the charge transport characteristics of Spiro-conjugated molecules sandwiched between graphene nanogaps. Experiments reveal significant Coulomb blockade and distinct negative differential conductance effects. Beyond two-terminal device measurements, solid-state gate electrodes are utilized to create single-molecule transistors, successfully modulating the molecular energy levels to achieve an on/off ratio exceeding 1000. This endeavor not only offers valuable insights into the design and fabrication of future practical molecular devices, blessed with enhanced performance and functionality, but also presents a new paradigm for the investigation of fundamental physical phenomena.

Rational Design of High-Performance Photocontrolled Molecular Switches Based on Chiroptical Dimethylcethrene: A Theoretical Study.

The reversible photo-induced conformation transition of a single molecule with a [5]helicene backbone has garnered considerable interest in recent studies. Based on such a switching process, one can build molecular photo-driven switches for potential applications of nanoelectronics. But the achievement of high-performance reversible single-molecule photoswitches is still rare. Here, we theoretically propose a 13,14-dimethylcethrene switch whose photoisomerization between the ring-closed and ring-open forms can be triggered by ultraviolet (UV) and visible light irradiation. The electronic structure transitions and charge transport characteristics, concurrent with the photo-driven electrocyclization of the molecule, are calculated by the non-equilibrium Green's function (NEGF) in combination with density functional theory (DFT). The electrical conductivity bears great diversity between the closed and open configurations, certifying the switching behavior and leading to a maximum on-off ratio of up to 103, which is considerable in organic junctions. Further analysis confirms the evident switching behaviors affected by the molecule-electrode interfaces in molecular junctions. Our findings are helpful for the rational design of organic photoswitches at the single-molecule level based on cethrene and analogous organic molecules.

Thienothiophene and benzothiadiazole based conjugated donor-acceptor polymers; synthesis, photophysical properties and organic field effect transistor applications

Novel conjugated donor-acceptor (D-A) type polymers (P1-P3) possessing thieno[3,2-b]thiophenes (TT) as donors having different functional groups and 2,1,3-benzothiadiazole (BT) as an acceptor were designed and synthesized via palladium-catalyzed Sonogashira coupling reaction. Their electronic and optical properties were investigated by UV–Vis and fluorescence spectroscopies and cylic voltammetry analysis. Organic field-effect transistor (OFET) of the polymers were fabricated using biodegradable and environmental-friendly khaya gum as a high dielectric layer to investigate their charge transport characteristics were at low voltage. All the polymers displayed a p-type field-effect behaviour, among which alkyl chain (C9H19) substituted P2 exhibited the highest average saturated hole mobility, μsat, 0.086 cm2 V−1 s−1, on/off current ratio, Ion/Ioff = 1.0 × 103, and subthreshold swing, SS, 425 mV dec−1. The results presented in this work corroborate that the three novel TT-BT polymers have promising potential for electronic and optoelectronic applications, in particular, where tunability of the field-effect behaviour is essential for performance.

Sparkling Synergy: Enhancing Hydrogen Evolution with a Mesoporous CoP/FeP Interface.

The reaction kinetics is predominantly determined by the surface and interface engineering of electrocatalysts. Herein, we demonstrate the growth of cobalt monophosphide and iron monophosphide (CoP/FeP) with an effective solid interface. The surface of CoP/FeP is mesoporous, which is obtained by phosphidizing mesoporous CoFe2O4. The CoP/FeP electrode exhibits substantially superior hydrogen evolution reaction (HER) performance compared to CoP and FeP. The overpotentials (η) required to generate 10 mA cm-2 are determined to be around 98 mVRHE (CoP/FeP), 220 mVRHE (FeP), and 265 mVRHE (CoP) in an acidic electrolyte. The exchange current density and Tafel slopes suggest that CoP/FeP has better redox properties and kinetic abilities compared to FeP and CoP. Furthermore, the CoP/FeP electrode exhibits reduced electrochemical impedance and superior surface charge transport characteristics in comparison to both the CoP and FeP electrodes. In addition to having a greater number of catalytically active sites, the turnover frequency of CoP/FeP is approximately 2 and 5 times higher than that of FeP and CoP, respectively. The CoP/FeP electrode maintains a consistent current density of around 25 mA cm-2 for a continuous period of 24 h during the HER, attesting to the excellent durability of the CoP/FeP electrode. In addition, a relationship between differential hydrogen adsorption energy (ΔEH), the corresponding Gibbs free energy change (ΔGH), and the hydrogen coverage on distinct surfaces, namely, CoP, FeP, and CoP/FeP, is established. The calculation findings show that the CoP/FeP surface, which is predominantly exposed with CoP, exhibits the highest catalytic potential for the HER. The estimation of the specific HER activity of the electrodes, normalized to the electrochemically active surface area, corroborates the calculation findings.

Electrically conductive polyaniline: Graphite composite on porous polyurethane sponge with enhanced sensitivity of humidity

AbstractRecent advancements in organic materials based sensor technology created a prospective field in designing sensors that are both cost‐effective and environment friendly. In view of that an electronic material system has been prepared depositing a uniform layer of graphite‐infused Polyaniline (PANI) onto the sponge framework using a straightforward physical vapor deposition technique. The prepared active materials were studied for the composition, morphology, optical properties, and charge transport characteristics. In the current context of rapidly growing sensor technology, this works describes an innovative approach of improving the response of the prepared electronic system of PANI/Gr composites, integrated into porous PU sponge substrates. Incorporation of graphite in PANI improved the electrical conductivity of the composite and porous structure of PU increased the interaction surface area. The performance of the prepared materials in humidity detection was evaluated by studying their resistive response under varying humidity levels, which was measured through current‐voltage (I‐V) characteristics. The higher interaction sites of the reported active sensing system leads to inspiring humidity sensitivity of 0.522–26.22 kΩ/% RH with reasonable response and recovery time of 572 and 416 sec respectively. Additionally, the reported sensor system consisting of degradable materials will offer a useful way of reducing electronic garbage.

The Molecular Nature of Redox-Conductive Metal-Organic Frameworks.

ConspectusRedox-conductive metal-organic frameworks (RC-MOFs) are a class of porous materials that exhibit electrical conductivity through a chain of self-exchange reactions between molecularly defined, neighboring redox-active units of differing oxidation states. To maintain electroneutrality, this electron hopping transport is coupled to the translocation of charge balancing counterions. Owing to the molecular nature of the redox active components, RC-MOFs have received increasing attention for potential applications in energy storage, electrocatalysis, reconfigurable electronics, etc. While our understanding of fundamental aspects that govern electron hopping transport in RC-MOFs has improved during the past decade, certain fundamental aspects such as questions that arise from the coupling between electron hopping and diffusion migration of charge balancing counterions are still not fully understood.In this Account, we summarize and discuss our group's efforts to answer some of these fundamental questions while also demonstrating the applicability of RC-MOFs in energy-related applications. First, we introduce general design strategies for RC-MOFs, fundamentals that govern their charge transport properties, and experimental diagnostics that allow for their identification. Selected examples with redox-active organic linkers or metallo-linkers are discussed to demonstrate how the molecular characteristics of the redox-active units inside RC-MOFs are retained. Second, we summarize experimental techniques that can be used to characterize charge transport properties in a RC-MOF. The apparent electron diffusion coefficient, Deapp, that is frequently determined in the field and obtained in large perturbation, transient experiments will be discussed and related to redox conductivity, σ, that is obtained in a steady state setup. It will be shown that both MOF-intrinsic (topology, pore size, and apertures) and experimental (nature of electrolyte, solvent) factors can have noticeable impact on electrical conductivity through RC-MOFs. Lastly, we summarize our progress in utilizing RC-MOFs as electrochromic materials, materials for harvesting minority carriers from illuminated semiconductors and within electrocatalysis. In the latter case, recent work on multivariate RC-MOFs in which redox active linkers are used to "wire" redox catalysts in the crystal interiors will be presented, offering opportunities to independently optimize charge transport and catalytic function.The ambition of this Account is to inspire the design of new RC-MOF systems, to aid their identification, to provide mechanistic insights into the governing ion-coupled electron hopping transport mode of conductivity, and ultimately to promote their applications in existing and emerging areas. With basically unlimited possibilities of molecular engineering tools, together with research in both fundamental and applied fields, we believe that RC-MOFs will attract even more attention in the future to unlock their full potential.

Theoretical prediction of holes and electrons mobility in coronene and perchlorocoronene crystals: Application of the Marcus–Jortner–Levich Theory

The study focused on theoretically predicting charge carrier mobilities in coronene and perchlorocoronene crystals using the Marcus–Levich–Jortner approach. By analyzing charge transfer integrals and considering hopping pathways, significant anisotropy in charge transfer was observed. Density functional theory (DFT) calculations at the B3LYP-D3/6-311++G(d,p) and ωB97X-D/6-311++G(d,p) levels were employed to assess the impact of normal modes on reorganization energies and charge transfer rates. Results indicated that perchlorination reduced mobility for both holes and electrons. Notably, maximum mobilities were observed at the melting points: 0.0120 cm2 V−1 s−1 for electrons and 0.0798 cm2 V−1 s−1 for holes in coronene at 455 K, and 0.0032 cm2 V−1 s−1 for electrons and 0.0426 cm2 V−1 s−1 for holes in perchlorocoronene at 560 K. This suggests that both crystals exhibit favorable charge transport characteristics near their respective melting points.

Impact of Structural Alterations from Chemical Doping on the Electrical Transport Properties of Conjugated Polymers.

Conjugated polymers (CPs) are widely used as conductive materials in various applications, with their conductive properties adjustable through chemical doping. While doping enhances the thermoelectric properties of CPs due to improved main-chain transport, overdoping can distort the polymer structure, increasing energy disorder and impeding intrinsic electrical transport. This study explored how different dopants affect the structural integrity and electrical transport properties of CPs. We found that dopants vary in their impact on CP structure, consequently altering their electrical transport capabilities. Specifically, ferric chloride (FeCl3)-doped indacenodithiophene-co-benzothiadiazole (IDTBT) shows superior electrical transport properties to triethyloxonium hexachloroantimonate (OA)-doped IDTBT due to enhanced backbone planarity and rigidity, which facilitate carrier transport and lower energetic disorder. These results highlight the critical role of dopant selection in optimizing CPs for advanced applications, suggesting that strategic dopant choices can significantly refine the charge transport characteristics of CPs, paving the way for their industrialization.

Nanoscale Graded Nitrogen-Doping of TiO2 via Pulsed Laser Deposition for Enhancing Charge Transfer in Perovskite Solar Cells.

An electron transport layer (ETL) for highly efficient perovskite solar cells (PSCs) should exhibit superior electrical transport properties and have its band levels aligned with interfacing layers to ensure efficient extraction of photo-generated carriers. Nitrogen-doped TiO2 (TiO2:N) is considered a promising ETL because it offers higher electrical conductivity compared to conventional ETLs made from spray-pyrolyzed TiO2. However, the application of highly doped TiO2:N in PSCs is often limited by the misalignment of energy band levels with adjacent layers and reduced optical transparency. In this study, a novel approach is introduced to enhance the charge transport characteristics and accurately align the electronic band alignment of TiO2:N layer through nanoscale doping level grading, achieved through the pulsed laser deposition (PLD) technique. The TiO2:N ETL with a graded doping profile can combine characteristics of both highly doped and lightly doped phases on each side. Furthermore, a nanoscale doping gradation, employing an ultrathin sub-layer structure with graded doping levels, creates a smoothly cascading band-level alignment that bridges the adjacent layers, enhancing the transport of photo-generated carriers. Consequently, this method leads to a substantial increase in the power conversion efficiency (PCE), exceeding 22%, which represents a relative improvement of 11% compared to traditional spray-pyrolyzed TiO2-based PSCs.

Viable Approach of Tuning Oxide Semiconductor Thin Films in Solution‐Processed Heterojunction Thin Films Transistors for Both Higher Performances and Stability

AbstractMetal‐oxide thin‐film transistors (TFTs) have garnered much attention because of their advantages such as high transparency, low leakage current, and low processing temperature. However, there is a need to continuously improve their mobility and bias stability for application to next‐generation advanced electronics. In this study, the thickness of bilayer semiconductors is finely controlled to enhance the charge transport characteristics and bias stability in solution‐processed heterojunction oxide TFTs. The thicknesses of the top and bottom layers in the bilayer are individually adjusted by controlling solution molarity. The introduction of a bilayer channel improved the electrical performance of oxide TFTs via effective charge transport. However, trap‐limited conduction becomes dominant in the bilayer with an excessively thick top layer, thereby leading to a significant reduction in mobility and positive bias stability. Meanwhile, although increasing the bottom layer thickness contributes to improved mobility and reliability, it causes a serious negative shift in threshold voltage (VTH). TFTs with an optimized bilayer structure show high mobility at a VTH close to 0 V and have particularly excellent positive bias stress stability. This study on bilayer channel thickness will be beneficial for developing advanced transistors with optimized bilayer or multilayer channels.

Structural, Morphological, Optical and Dielectric Studies of RE3+ Doped CoFe2O4

Cobalt ferrite nanoparticles, both undoped and Eu³⁺-doped, with the formula CoEuxFe2-xO4 (where x = 0.00 and 0.10), were produced using the citrate gel auto-combustion technique. X-ray diffraction confirmed the successful formation of the phase and the purity of the synthesized nanoparticles. The morphological analysis was conducted using scanning electron microscopy (SEM). The optical properties of cobalt ferrite were analyzed using UV-Vis spectrometer. Dielectric properties, such as the real part of the dielectric constant and loss tangent, were evaluated using an LCR meter. Doping cobalt ferrite nanoparticles with europium resulted in a significant improvement in charge storage and transport characteristics.

A novel photoelectrochemical based water splitting and uric acid biosensing using PLD grown In2Se3 thin films

By altering the deposition pressure during the film growth process using the pulsed laser deposition (PLD) technology, indium selenide (In2Se3) thin films have been optimized to produce their distinct phases. The phase purity, optical and morphological studies were carried out using XRD, Raman spectroscopy, XPS, UV–visible spectroscopy, AFM and FESEM measurements. A high absorption in the visible region is observed for In2Se3 thin films with suitable band edges for hydrogen evolution. Photoelectrochemical (PEC) activity for In2Se3 photoelectrodes having various phases was analyzed based on CV and I-t response. A good charge transport characteristics were observed using the EIS measurements on PLD grown In2Se3 thin films. The Mott–Schottky analysis for the charge carrier density, flat band potential, and depletion layer width was performed for the deposition pressure dependent phase formation and high performance for PEC water splitting conversion efficiency of 0.48 %, 0.57 % and 0.98 % corresponding to α-In2Se3, β-In2Se3 and γ-In2Se3 were observed, respectively. The as prepared In2Se3 thin films were employed for the detection of Uric Acid (UA) using the cyclic voltammetry (CV), differential pulse voltammetry (DPV) and chronoamperometry. The high sensitivity (0.38 mA/mM), selectivity and repeatability of the prepared biosensor demonstrates In2Se3 as potential candidate for the PEC based water splitting and biosensing application without the presence of an external mediator and can work in the self-powered mode.

Multiphasic titania photoanode: A facile phase assisted approach to enhance the photoelectrochemical and photovoltaic performance

A facile low-temperature method has been proposed and utilized to synthesize pristine and multiphasic titania. Increasing reactant acid content led to the phase transition of titania from pristine anatase to triphasic anatase-rutile-brookite mixed phase; then to biphasic anatase-rutile mixed phase and ultimately pristine rutile. Morphological differences between the samples led to different dye loading on the Dye Sensitized Solar Cell (DSSC) photoanodes, with anatase showing highest loading. However, the Electrochemical Impedance Spectroscopic (EIS) analyses revealed that the triphasic titania photoanode showed superior charge transport ability as evidenced by the lowest charge transfer resistance and highest carrier lifetime. This led to the triphasic DSSC showing a photoconversion efficiency of 4.23 % which is 45 % greater than the reference DP25 DSSC and 72 % better than that of the anatase DSSC despite having a 24 % lower dye loading. These factors suggest that the charge transport properties precede the dye loading capability of the photoanode in determining the DSSC performance. The intimate ternary interfacial junction between the anatase, rutile and brookite phases may be responsible for the enhanced charge transport properties of the triphasic titania. Thus, it is essential to ensure superior photoanode charge transport characteristics to enhance the DSSC performance.

Improved high temperature energy storage density and efficiency of polyimide nanocomposites via hindering charge and molecular motions

Electric vehicles and renewable energy consumption have huge demands for high-performance polymer dielectric capacitors. However, the resistivity and breakdown strength of existing polymer dielectrics deteriorate significantly at high temperatures, reducing the energy storage density and charge-discharge efficiency of capacitors below service requirements. The charge transport and molecular chain motion characteristics in linear polymers determine their conductivity, breakdown, and energy storage properties, but the quantitative relationship between them is not clear. An in-situ polymerization method was used to prepare polyimide/Al2O3 nanocomposites (PI/Al2O3 PNCs). Experimental results show that the resistivity, breakdown strength, energy storage density, and charge-discharge efficiency of PNCs increase initially and then decrease with increasing doping content, peaking at 3 wt%. The discharged energy density of PI/Al2O3-3 wt% PNCs at 180°C is 207.52 % higher than pure PI. A conductance-breakdown-energy storage co-simulation model based on charge transport and molecular chain displacement was used to simulate the voltage-current, breakdown, and energy storage characteristics of PNCs. The simulation results are consistent with the experiments. Comparative studies between simulation and experiments show that the independent interface zone between nanofillers and PI hinders charge transport and molecular chain movement, reducing electric field distortion and molecular chain spacing, thereby improving high-temperature breakdown and energy storage performance of PNCs.

Interfacial Engineering for Controlled Crystal Mosaicity in Single-Crystalline Perovskite Films.

Organic-inorganic hybrid perovskites have attracted significant attention for optoelectronic applications due to their efficient photoconversion properties. However, grain boundaries and irregular crystal orientations in polycrystalline films remain issues. This study presents a method for producing crystalline-orientation-controlled perovskite single-crystal films using retarded solvent evaporation. It is shown that single-crystal films, grown via inverse temperature crystallizationwithin a confined space, exhibit enhanced optoelectronic property. Using interfacial polymer layer, this method produces high-quality perovskite single-crystalline films with varying crystal orientations. Density functional theory calculations confirm favorable adsorption energies for (110) surfaces with methylammonium iodide and PbI2 terminations on poly(3-hexylthiophene), and stronger adsorption for (224) surfaces with I and methylammonium terminations on polystyrene, influenced by repulsive forces between the thiophene group and the perovskite surface. The correlation between charge transport characteristics and perovskite single-crystalline properties highlights potential advancements in perovskite optoelectronics, improving device performance and reliability.

Advancements in non‐fullerene acceptors for organic solar cells: Brief review of research trends

AbstractIn the last few decades, fullerene‐based acceptors have been extensively utilized in organic solar cells (OSCs). However, OSCs based on fullerenes suffer from low photocurrent and photovoltage due to their poor light absorption capacity and limited tunability of energy levels, which impedes efficiency improvements. Recently, non‐fullerene acceptors (NFAs) have enabled rapid progress in OSCs, owing to their favorable properties such as strong light absorption, facile energy level tuning, and improved charge transport characteristics. These features have led to rapid efficiency enhancements. This review discusses the latest research trends related to NFAs, covering several factors that can be applied in the development of NFAs. Finally, we suggest prospects and challenges for high‐performance NFA‐based OSCs on the path to commercialization.

Exploring the Charge-Transport and Optical Characteristics of Organic Doublet Radicals: A Theoretical and Experimental Study with Photovoltaic Applications.

Herein, we present a series of stable radicals containing a trityl carbon-centered radical moiety exhibiting interesting properties. The radicals demonstrate the most blue-shifted anti-Kasha doublet emission reported so far with high color purity (full width at half-maximum of 46 nm) and relatively high photoluminescence quantum yields of deoxygenated toluene solutions reaching 31%. The stable radicals demonstrate equilibrated bipolar charge transport with charge mobility values reaching 10-4 cm2/V·s at high electric fields. The experimental results in combination with the results of TD-DFT calculations confirm that the blue emission of radicals violates the Kasha rule and originates from higher excited states, whereas the bipolar charge transport properties are found to stem from the particularity of radicals to involve the same molecular orbital(s) in electron and hole transport. The radicals act as the efficient materials for interlayers, passivating interfacial defects and enhancing charge extraction in PSCs. Consequently, this leads to outstanding performance of PSC, with power conversion efficiency surpassing 21%, accompanied by a remarkable increase in open-circuit voltage and exceptional stability.

Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based chromophores

Herein, a series of diazaborinin based derivatives (FABD1–FABD8) having D-π-D configuration was designed by inserting different types of rigid fused and unfused π-bridges into reference molecule (FABR) to explore their photovoltaic characteristics. To determine the optoelectronic and charge transport characteristics of these analogues, DFT/TD-DFT based calculations were conducted at the MPW1PW91/6-31G (d,p) level. For this, various analyses were performed such as transition density matrix (TDM), global reactivity parameters (GRP), open-circuit voltage (Voc), optical properties (UV–Vis), binding energy (Eb), hole-electron and frontier molecular orbital (FMO) energies. Their insights indicate that a rigid fused π-bridge greatly lowers the band gap as compared to an unfused π-spacers. Particularly, FABD7 showed the lowest energy gap of 2.20 eV owing to the presence of a rigid fused central core as compared to FABR with a band gap of 2.65 eV. Similarly, the entitled designed derivatives demonstrated a redshift absorption in the range of 585.7–704.6 nm while FABR is reported with 558.7 nm in the solvent phase. Furthermore, these derivatives displayed significant Voc with blending of PC61BM acceptor. This observation was also supported by DOS and TDM based insights. Interestingly, FABD7 seemed as a viable photovoltaic material due to its strong optical properties and small band gaps. These results uncover that the designed chromophores may be considered as efficient to enhance the performance of OSCs.