Absorption Characteristics Research Articles

Two-Step Iterative Medical Microwave Tomography

In the field of medical imaging, microwave tomography (MWT) is based on the scattering and absorption characteristics of different tissues to microwaves and can reconstruct the electromagnetic property distribution of biological tissues non-invasively and without ionizing radiation. However, due to the inherently nonlinear and ill-posed characteristics of MWT calculations, actual imaging is prone to overfitting or artifacts. To address this, this paper proposes a two-step iterative imaging approach for rapid medical microwave tomography. This method establishes corresponding objective functions for microwave imaging across multiple frequencies and conducts iterative calculations on images at varying resolutions. This effectively enhances image clarity and accuracy while alleviating the issue of prolonged computational time associated with imaging complex structures at high resolution due to insufficient prior information during iterative processes. In the electromagnetic simulation section, we simulated a three-layer brain model and conducted imaging experiments. The results demonstrate that the algorithm significantly enhances imaging resolution, accurately pinpointing cerebral hemorrhages at different locations using an eight-antenna array and successfully reconstructs tomography images with a hemorrhage area radius of 1 cm. Lastly, experiments were conducted using a medical microwave tomography platform and four simplified human brain models, achieving millimeter-level accuracy in MWT.

THz Biosensing for Early Detection of Influenza and Coronaviruses Using Dielectric Metamaterials

Abstract The world has faced a significant challenge since December 2019, when coronavirus (COVID-19) was found. Viruses of this type are causing pandemics all over the world right now. For this purpose, a biosensor is designed to operate based on metamaterial (MM) incorporated and can detect different coronaviruses. The proposed metamaterial absorber (MMA) includes two bands that have perfect absorption characteristics and a very narrow absorption bandwidth: 4.093 THz and 3.647 THz. The circuit model's transmission line technique is another approach to verifying the absorber's functionality. The proposed design consists of a square-shaped graphene ring (SGR) and a silicon-based square ring resonator (SSRR) to provide unique and narrow band absorption characteristics. Changing the graphene’s chemical potential gives the suggested MMA tuneability and control capability. The suggested MMA can detect several coronaviruses because of its extremely narrow absorption spectrum behavior. It has unique features such as ultra-narrow absorption bandwidth, polarization insensitivity, and simplicity. The MMA is designed with a compact structure, good sensitivity (s), exceptional Figure of Merit (FOM), and superior Quality factor (Q) values.

Predicting Lightweight Powders with Useful Sound Absorption Characteristics from Their Specifications

Powders that absorb sound by longitudinal vibration have either a gentle or sharp sound absorption curve at the first absorption peak frequency. Experiments were performed to investigate the conditions under which longitudinal vibration occurs in powders of various grain sizes and bulk densities. The sound absorption characteristics of the powders were then classified according to their specifications, and the sound absorption coefficients predicted by derived empirical equations were compared with the measured sound absorption coefficients. A threshold value for the areal density per grain layer was identified where lightweight powders at 0.0006 g/cm2 or less demonstrated useful sound absorption characteristics via longitudinal vibration. Powders with smooth (i.e., useful) and sharp (i.e., not useful) sound absorption curves could be further identified by the half-width value at 0.0974 < log f2 − log f1 < 0.119 decade. The bulk density can also be used to identify powders with useful sound absorption characteristics at 0.0868 < ρ < 0.124 g/cm3. A regression analysis was performed to obtain empirical equations expressing the relationship between the areal density per grain layer and first sound absorption peak frequency normalized by the layer thickness.

Studying the X-ray absorption characteristics of Centaurus X-3 using nearly 14 years of MAXI/GSC data

Centaurus X-3 is a persistent high-mass X-ray binary with the long-term light curve from the source exhibiting orbit-to-orbit intensity variations with no apparent superorbital periodicity. We used sim 13.5 years of MAXI /GSC data to study the long-term behaviour of X-ray absorption caused by the stellar wind from the companion star and any absorbing structures present in the binary. We used orbital-phase-resolved spectroscopy to study the variation in the photoelectric absorption along the line of sight of the source for both the intensity-averaged data and intensity-resolved data after dividing all the data binned with orbital period into three intensity levels. We find an asymmetric variation in the photoelectric absorption along the line of sight across an orbit of the source. The orbital-phase-resolved spectra show a clear increase in photoelectric absorption after $ orb 0.5, which deviates from a spherically symmetric stellar wind model. The flux of Cen X-3 shows significant variation between consecutive orbits. An intensity-resolved spectral analysis of the source was performed, followed by an intensity-resolved and orbital-phase-resolved spectral analysis, which showed that at the medium and high intensity levels, the orbital-phase-resolved photoelectric absorption is slightly asymmetric with respect to mid-phase ($ orb =$ 0.5). The asymmetry is very pronounced at the lowest intensity level and cannot be explained by a spherically symmetric wind from the companion star. The differences in the orbital phase-dependence of absorption for different intensity levels suggest that the presence of an accretion wake, photoionization wake, or tidal stream is more prominent at a lower intensity level for Centaurus X-3 than at a higher intensity level.

Absorption and Release mechanism of superabsorbent polymers and its impact on shrinkage and durability of internally cured concrete – A review

Superabsorbent polymers (SAP) are considered as a promising assortment of chemical admixtures which present novel prospects for influencing the properties of cementitious materials in the fresh, setting, and hardened states. However, the diversity of commercial SAP, especially in terms of monomers, crosslinking agents, and synthesis methods, still poses many obstacles in their large-scale application. Therefore, this review aims to shed light on intrinsic absorption and release mechanism of various SAP and its impact on rheological properties, mechanical properties, shrinkage properties, and durability for cementitious materials. Our research findings indicate significant differences in the water absorption and release mechanisms between ionic and non-ionic SAP. The swelling of non-ionic SAP is dependent on the osmotic pressure formed between the polymer network and the solution. In contrast, ionic SAP not only exhibits osmotic properties but also generates charged hydrophilic groups in solution, which is a crucial factor contributing to polymer swelling. The water absorption characteristics of SAP facilitate the regulation of early cement matrix hydration and ensure the long-term stability of the concrete structure. These attributes are crucial for maintaining stable development in cement hydration and ensuring the overall structural integrity over time. The knowledge gleaned from this review offers a robust framework for the further research work on SAP and serves as support for practical application of internally cured concrete in construction engineering that need to withstand challenging environmental conditions.

Enhancing sports mouthguards with PLA + and PC: stress reduction, energy absorption, and topology optimization.

The objective of this paper was to compare the effectiveness of different materials for mouthguards in preventing oral and maxillofacial injuries during sports activities. The present study compares the stress-reduction and energy absorption capabilities of two other fused filament materials - poly(lactic-acid plus) (PLA+) and polycarbonate (PC), with Ethylene-vinyl acetate (EVA), which is the most commonly used material for mouthguard fabrication. Two human skulls were modelled, and a boxing glove simulated punches along the x, y, and z-axes with 5mm displacement with 1 kN force. Firstly, the maximum principal stress curve in the skull was compared for forces along the three perpendicular directions. Furthermore, the present study examines materials energy absorption properties, including their specific energy absorption characteristics and initial peak von Mises stresses. Additionally, a topology optimization approach is used to create an alternative design for a mouthguard to improve specific energy absorption. The model without a mouthguard showed the highest stress concentration of 32.298MPa in the teeth, followed by the EVA material, which resulted in a maximum principal stress of 28.525MPa. Fused filament 3D materials, such as PLA + and PC, on the other hand, showed better mechanical effectiveness in both lower jaw dislocation and lower maximum principal stress by 30.82% and 51.25% in the mandibular and maxillary teeth. Though EVA comparatively shows better specific energy absorption capability at 2.24kJ/kg post-optimization than PLA + and PC, the peak principal stress experienced in the mandibular region was comparatively higher. The topology optimization, however, improved the energy-absorbing capabilities of PLA + by 4.5 times, reaching 1.37kJ/kg and PC from 0.165kJ/kg to 0.38kJ/kg. This study demonstrates that PLA + and PC have better stress reduction capabilities than EVA and could be promising materials for the fabrication of mouthguards in sports activities. This study highlights the importance of topology optimization in dental materials science and engineering to develop safer and more effective mouthguard designs.

Quasi static and dynamic energy absorption characteristics of silicon carbide reinforced resin based on triply periodic minimal surface structures

AbstractSilicon carbide (SiC)‐resin composites with porous structures exhibit excellent energy absorption characteristics. In this study, three types of triply periodic minimal surface (TPMS) structures (Schwarz primitive, Schwarz diamond, and Schwarz I‐graph‐wrapped (IWP)) were fabricated using the digital light processing (DLP) technique. Under static compression, the TPMS structures mainly fracture at the four ends of the X crossband. The SiC‐reinforced resin exhibited superior specific energy absorption in quasistatic compression performance compared with the same structure constructed of metal at the same density. Moreover, the transient impacts under dynamic strain rates did not cause significant irregular or asymmetric shear damage to the structure. The dynamic energy absorption of SiC‐reinforced resin with a primitive structure was relatively superior to that of the IWP and diamond structures. Therefore, the TPMS structure of the 5 wt.% SiC‐resin composite possesses significant energy absorption characteristics and can be extended for applications in aerospace.Highlights SiC reinforced resin exhibits superior specific absorption energy in quasi‐static compression performance. The yield strength of the static compression of the primitive structure is averaging nearly 17 MPa. The dynamic energy absorption of SiC reinforced resin with primitive structure is relatively superior between 65.68 and 71.63 J/g. The TPMS structure of 5 wt.% SiC/resin possesses significant energy absorption characteristics.

Highly Sensitive Quad-Ray shaped Polarization Insensitive THz Meta-Biosensor

Abstract Metasurface-based sensors are now becoming crucial for label-free and rapid-detection technologies in biomedical applications, leading to a growing demand for new highly sensitive meta-biosensors. This paper demonstrates a perfectly symmetrical quad-ray X-shaped THz meta-absorber (QRXMA), enabling narrowband and polarization insensitivity performance. The theoretical modelling and performance investigation focuses on its potential for improved refractive index (RI) sensing for multiple biological samples. The simulation outcomes reveal that the proposed optimal QRXMA achieves an absorption rate of 99.98% at 1.3 THz for both TE and TM polarized incidences. Furthermore, we highlight the tunability of absorptive characteristics of the proposed device by altering the different geometric parameters. These findings underscore the QRXMA potential in RI sensing applications, achieving a sensitivity of approximately 120 GHz RIU-1 and a Figure of Merit (FoM) of about 2 with an 8 μm thick non-destructive analyte layer. This research paves the way for the development of highly efficient meta-biosensors with promising applications in THz detection, sensing, and imaging.

Synthesis, Optical, Electrical, Fluorescence, Dielectric, Thermal, and Mechanical Characterization of 3-Aminopyridine (Scaffold in Drugs) Single Crystal

Objectives: To screen the optical, electrical, fluorescence, dielectric, thermal, and mechanical behavior of the 3-aminopyridine single crystal for its suitability in optoelectronic applications. Methods: A good single crystal of 3-aminopyridine (3-AP) was grown by the slow evaporation method. Findings: The lattice parameters of the grown crystal were determined using a single crystal X-ray diffractometer as, a = 6.184 (4) Å, b = 15.350 (6) Å, c = 5.361 (7) Å and the required functional groups C-N, NH2 bonds of 3-AP were recognized by the FTIR studies. The grown crystal was screened using the UV-Vis-NIR spectrum to understand the transmission and absorption character of the crystal. The various optical constants such as absorption coefficient, optical conductivity, and electrical conductivity of the crystal have been determined from the UV-Vis transmission plot. The lower cut-off wavelength of the 3-AP crystal was observed at 250 nm. The band gap of the grown crystal is found to be 4.5 eV. The emission property of the crystal was studied using fluorescence spectra. Violet, blue, and red emissions are observed from the fluorescence spectra. Thermal screening of the 3-AP crystal was performed using TGA and DTA. The 3-AP crystal remains stable up to 220 ºC and then the crystal begins to decompose up to 260 ºC due to the loss of the -NH2 group of the 3-aminopyridine. The Vickers hardness test revealed the nature of the material as soft type with Meyer’s index (n) of 2. The electronic polarization behavior of the crystal was examined using the dielectric study. Novelty: The lower cut-off wavelength of 250 nm, wide band gap of 4.5 eV, excellent transparency in the entire visible and near-infrared region, violet, blue, and red emission by the material are the distinguishing and mandatory features for optoelectronic applications. These features are good as compared to the 3-AP derivatives reported earlier. Keywords: Unit cell, Absorption, Emission, Conductivity, Strength, Loss

ITZ properties of LWA surroundings in high strength mortar according to LWA/sand with relative humidity

The internal moisture content significantly influences the quality and durability of cement-based composite materials. However, reliable methods to analyze the moisture retention of concrete and mortar are lacking, particularly in relation to internal curing with lightweight aggregates (LWA). In this study, the internal moisture retention of mortar with different lightweight aggregate/sand (L/S) ratios was investigated while considering the absorption characteristics of LWA. Furthermore, the impact of internal moisture retention on the development of the interface transition zone (ITZ) between the LWA and cement matrix was analyzed. Additionally, compressive strength development was evaluated over different curing periods (3, 7, 28, 56, and 90 days) under internal curing conditions. The results showed that the L/S ratio, which is directly proportional to the amount of moisture absorbed, enhanced the compressive strength and plastic hardness, contributing to the development of depletion of internal moisture in the mortar was could be observed. The moisture consumption for different types of LWA was analyzed using CT scanning. XRD and SEM-EDS analyses confirmed the abundant presence of hydration products in the ITZ. This study demonstrates that the L/S ratio that considers the LWA absorption characteristics, can serve as a critical parameter for precisely correlating the curing time and compressive strength in internally cured mortars.

Improving energy absorption of rotating triangle auxetic metamaterials through multistage perforations

This article described the new rotating triangle auxetic metamaterials with multistage perforations which can achieve both lightweight design and higher energy absorption. Primary star shaped perforations can induce rotating triangle deformation behavior in the structure, and secondary circular or triangular perforations can enable lightweight design of metamaterials. Two kinds of lightweight structures, the rotating triangle-circle auxetic (RTCA) structure and the rotating triangle-truss auxetic (RTTA) structure, were established based on the above method. Experimental and numerical results showed that the elastic modulus, strength and Poisson's ratio of the RTCA and RTTA structures did not decrease compared to the secondary unperforated structures, but the specific energy absorption was greatly improved. There were the energy absorption thresholds for both RTCA and RTTA structures, and RTCA structure had better specific energy absorption characteristics at the same densities. Furthermore, the influence of star shaped perforation geometrical parameters on the mechanical properties of the RTCA structure was revealed. Considering the stability and energy absorption of metamaterials, the optimal geometric parameters for the RTCA structure were determined. The designed RTCA structure was approximately 28.2 % lighter and 103.2 % higher in the energy absorption capacity compared to the secondary unperforated structures. The lightweight design strategy proposed in this paper can be applied to aerospace, automotive manufacturing, and other engineering fields to enhance the performance of metamaterials and reduce structural loads.

Progress in Remote Sensing of Heavy Metals in Water

This review article details the advancements in detecting heavy metals in aquatic environments using remote sensing methodologies. Heavy metals are significant pollutants in aquatic environment, and their detection and monitoring are crucial for predicting water quality. Traditional in situ water sampling methods are time-consuming and costly, highlighting the advantages of remote sensing techniques. Analysis of the reflectance and absorption characteristics of heavy metals has identified the red and near-infrared bands as the sensitive wavelengths for heavy metal detection in aquatic environments. Several studies have demonstrated a correlation between total suspended matter and heavy metals, which forms the basis for retrieving heavy metal content from TSM data. Recent developments in hyperspectral remote sensing and machine (deep) learning technologies may pave the way for developing more effective heavy metal detection algorithms.

Spectral Characteristics and Identification of Degraded Alpine Meadow in Qinghai–Tibetan Plateau Based on Hyperspectral Data

Grassland degradation poses a significant challenge to achieving the Sustainable Development Goals (SDGs) on the Qinghai–Tibetan Plateau (QTP). Effective monitoring of grassland degradation is essential for ecological restoration. Hyperspectral technology offers efficient and accurate identification of degradation. However, the influence of observation time, data analysis methods and classification techniques on the accuracy of identifying alpine grasslands remains unclear. In this study, the spectral reflectance of degraded alpine meadow, alpine meadow, alpine shrub and Tibetan barley was measured from May to September 2023 using a ground spectrometer in the northeastern QTP. First-order derivatives (FDR) and continuum removal were applied to the spectra, and characteristic parameters and vegetation indices were calculated. Support vector machine (SVM), random forest (RF), artificial neural network (ANN) and decision tree (DT) were then used to compare the classification accuracy between different months, transformation methods and characteristic parameters. The results showed that the spectral reflectance peaked in July, with significant differences in the near infrared (NIR) bands between alpine meadow and degraded alpine meadow. Alpine shrub and Tibetan barley showed greater differences in reflectance compared to other vegetation types, especially in the NIR bands. Data transformations improved reflectance and absorption characteristics in the NIR and visible bands. Indices such as DVI, RVI and NDGI effectively differentiated vegetation types. Optimal accuracy for the identification of degraded alpine meadow in July was achieved using FDR transformations and ANN or SVM for classification. This study provides methodological insights for monitoring grassland degradation on the QTP.

Processing wheat straw into a near-infrared light selective transmission film

This research focuses on the development of near-infrared light selective transmission film (NIR-LSTF) utilizing wheat straw biomass, extracting lignocellulose and lignin through the acetic acid method. Employing a hydrogel-based approach, lignin was encapsulated and underwent self-assembly both within and atop the hydrogel, enabling initial integration with cellulose. Hot pressing facilitated the thorough amalgamation of lignin into the cellulose matrix, enhancing the NIR-LSTF's resistance to environmental wear and creating a dense structure that minimizes light loss and reflection, thus outperforming traditional materials in optical efficiency and functionality. Moreover, the presence of lignin imparts the material with unique selective absorption characteristics, effectively blocking nearly all ultraviolet light and visible light (approximately 100 % at 610 nm and 78 % at 780 nm), while maintaining a high transmittance rate (∼90 %) in the near-infrared spectrum. This property underscores the films' significant potential in applications demanding near-infrared transparency. The efficacy of NIR-LSTF in the realms of infrared surveillance and privacy protection was assessed, yielding favorable experimental outcomes. This study paves a new pathway for the valorization of agricultural waste biomass within the near-infrared optical domain.

Fused Hexabenzocoronene‐Porphyrin Conjugates with Tailorable Excited‐State Lifetimes

AbstractA new clear‐cut strategy for fusing N‐heterocyclic and carbon‐pure systems is introduced en route to a versatile platform of multi‐purpose tetrapyrrolic chromophores. In particular, three novel C−C bond‐fused porphyrin‐hexabenzocoronene (HBC) conjugates were synthesized under oxidative cyclodehydrogenation conditions, starting from tailor‐made nickel porphyrin precursors. The fusion of the individual aromatic systems via 5‐membered rings led to highly soluble π‐extended porphyrins in excellent yields. The resulting porphyrin‐HBC conjugates exhibit absorption cross‐sections that are of interdisciplinary interest in the ever‐growing field of organic photovoltaics and near‐infrared (NIR) dyes. Quantum chemical calculations show that the newly formed 5‐membered rings induce biradicaloid character in the porphyrin core, which has a strong impact on excited state lifetimes. This is confirmed by a thorough optoelectronic and time‐resolved characterization in order to understand these unique features better. Broadened absorption characteristics go hand‐in‐hand with short‐lived excited states with up to six orders of magnitude faster decay rates.

Fused Hexabenzocoronene-Porphyrin Conjugates with Tailorable Excited-State Lifetimes.

A new clear-cut strategy for fusing N-heterocyclic and carbon-pure systems is introduced en route to a versatile platform of multi-purpose tetrapyrrolic chromophores. In particular, three novel C-C bond-fused porphyrin-hexabenzocoronene (HBC) conjugates were synthesized under oxidative cyclodehydrogenation conditions, starting from tailor-made nickel porphyrin precursors. The fusion of the individual aromatic systems via 5-membered rings led to highly soluble π-extended porphyrins in excellent yields. The resulting porphyrin-HBC conjugates exhibit absorption cross-sections that are of interdisciplinary interest in the ever-growing field of organic photovoltaics and near-infrared (NIR) dyes. Quantum chemical calculations show that the newly formed 5-membered rings induce biradicaloid character in the porphyrin core, which has a strong impact on excited state lifetimes. This is confirmed by a thorough optoelectronic and time-resolved characterization in order to understand these unique features better. Broadened absorption characteristics go hand-in-hand with short-lived excited states with up to six orders of magnitude faster decay rates.

Improving broadband absorption of carbon dot conjugated melanin via pre-doping strategy as interfacial photothermal evaporator

Photothermal seawater desalination harnesses solar energy to induce heat and expediates seawater evaporation and purification. The desalination efficacy heavily relies on the light absorption capability and microstructure of the solar evaporator. Polydopamine (PDA) represents a typical synthetic melanin with broad spectral absorption characteristics. However, its absorption capacity within the near-infrared (NIR) region is limited, leading to inadequate photothermal conversion efficiency. To overcome this challenge, we adopt a straightforward approach involving the pre-doping of N,S-doped carbon quantum dots (N,S-CQDs) with dopamine through covalent interaction to fabricate CQDs-loaded mesoporous polydopamine (MPDA-8). This strategy effectively reduces the band gap of PDA by fostering additional donor–acceptor pairs and π-stacking structures, thereby broadening the absorption capacity across the UV–Vis-NIR spectrum through nonradiative transitions. The MPDA-8 coated Balsa wood and cellulose evaporator achieved high evaporation rates of 1.82 kg m−2 h−1 and 2.10 kg m−2 h−1, respectively, overcoming the limit of 2D interfacial evaporator. The small pores and fiber channels within the wood, coupled with the hydrophilicity of MPDA-8, facilitates efficient water transportation and reduces evaporation enthalpy. Outdoor evaporation experiments conducted under sunlight corroborated the practical viability of this material. This study introduces a new perspective for advancing synthetic melanins in photothermal applications through the nanoparticle pre-doping strategy.

Particularities on the Low-Velocity Impact Behavior of 3D-Printed Sandwich Panels with Re-Entrant and Honeycomb Core Topologies

This work describes, through experimental and numerical investigations, the mechanical behavior and energy absorption characteristics of 3D-printed sandwich panels with cellular cores subjected to low-velocity impact. Using fused deposition modeling techniques (FDM), three different sandwich panels, one with a regular hexagonal core and two with re-entrant cores at 0 and 90 degrees, were fabricated. The sandwich panels were subjected to low-velocity impact, at impact energies of 10 J and 15 J. A comprehensive investigation of the panels’ behavior through experimental testing and numerical simulation was conducted. The results indicate that the sandwich panel with a 90 degrees re-entrant core is stiffer and absorbs the largest amount of impact energy but, at the same time, suffers significant damage to the upper facesheet. The 0 degrees re-entrant core is compliant and provides both impact resistance and good energy absorption characteristics. Such a sandwich panel finds its application in the construction of personal protective equipment, where the aim is to minimize the forces transmitted during low-velocity impacts and maximize the total absorbed energy. Re-entrant core sandwich panels prove to be very good candidates for replacing the honeycomb core sandwich, depending on the desired engineering application.

Observation of terahertz nonlinear absorption activity in Al2O3

We investigate the terahertz (THz) nonlinear absorption characteristics in a thin Al2O3 crystal using nonlinear THz spectroscopy. A THz saturable absorption performance with a high modulation depth (27.5%) and a relatively low saturable intensity (6.99 µJ/cm2) of Al2O3 is revealed, covering the THz spectrum from 0.1 to 8 THz. The inevitable presence of oxygen vacancies and impurities in Al2O3 single crystal results in the existence of free electrons within the conduction band. The transmission enhancement can be described by the change of the mobility of electrons due to intervalley scattering induced by THz pulses, based on first-principles calculations. Therefore, Al2O3 crystals have promising application potential in mode-locked devices for directly delivering broadband ultrashort THz pulses.

Exploring the impact of end-capped benzothiazine-based acceptors to lead the photovoltaic properties of solar cells: A DFT/TD-DFT approach

To improve the solar cells performance, usually end-capped acceptors are used in designing of new molecules. Therefore, in this study, the side-chain and end-capped moieties were modified in reference compound (BTZR) and proposed new compounds (BTZD1-BTZD6) to augment their photovoltaic and optoelectronic properties. The density functional method was employed at the M06/6-311G(d,p) level to optimize and interpret their frontier molecular orbitals (FMOs), density of states (DOS), transition density matrix (TDM), exciton binding energy (Eb), light absorption and open circuit voltage (Voc) characteristics. Their global reactivity parameters (GRPs) were calculated via the HOMO-LUMO energy band gap. Further, it was observed that all the investigated compounds showed lower band gaps (2.975–3.160 eV) and bathochromic shifts in the visible region (482.501–504.223 nm). Various plots such as the DOS, TDM and hole-electron further confirmed the efficiency of designed chromophores. Additionally, an interface of model donor–acceptor was constructed by considering the donor polymer (PBDB-T) and designed NFAs. Significant results were obtained for Voc (1.538–1.772 V). Among the selected candidates, BTZD3 and BTZD5 were obtained as high-performance non-fullerene acceptors (NFAs). They exhibited least band gaps (2.988 and 2.975 eV) and highest λmax (504.223 and 498.606, respectively). These compounds also demonstrated the least exciton binding energy values as 0.529 and 0.488 eV, respectively. Besides this, comparative study with the standard hole transport material (HTM) spiro-OMeTAD showed a reasonable agreement, suggesting that the entitled compounds could serve as effective HTMs. Overall, the findings suggested the crucial role of end-capped modification in elevating the charge mobility and photovoltaic characteristics of BTZD1-BTZD6. This study provides a valuable insight in the development of good photovoltaic materials.