Hybrid Nanosystems Research Articles

Bi2Te3/Carbon Nanotube Hybrid Nanomaterials as Catalysts for Thermoelectric Hydrogen Peroxide Generation

Harnessing waste heat from environmental or industrial sources presents a promising approach to eco-friendly and sustainable chemical synthesis. In this study, we introduce a thermoelectrocatalytic (TECatal) system capable of utilizing even small amounts of heat for hydrogen peroxide (H2O2) production. We developed a nanohybrid structure, combining carbon nanotubes (CNTs) and Bi2Te3 nanoflakes (Bi2Te3/CNTs), through a one-pot synthesis method. Bi2Te3, as a thermoelectric (TE) material, generates charge carriers under a temperature gradient via the Seebeck effect, enabling them to participate in surface redox reactions. However, the rapid recombination of these charge carriers greatly limits the TECatal activity. In the Bi2Te3/CNTs nanohybrid system, the introduction of CNTs substantially enhances the efficiency of H2O2 production, as the strong bonding between CNTs and Bi2Te3, along with the excellent conductivity of CNTs, facilitates charge carrier separation and transport, as confirmed by TE electrochemical tests. This study underscores the significant potential of thermoelectric nanomaterials for converting waste heat into green chemical synthesis.

All-Optical Switch based on Two-Dimensional Asymmetric Electromagnetically Induced Grating in Nanohybrid Systems

All-Optical Switch based on Two-Dimensional Asymmetric Electromagnetically Induced Grating in Nanohybrid Systems

The use of 1D carbon nanotube interacting with caffeine molecules for applications in solar cells: structure optimisation, Raman analysis and optoelectronic properties

This study proposes a promising candidate for organic solar cells through the creation of a novel nano-hybrid system composed of caffeine molecules encapsulated within a semiconducting single-walled carbon nanotube known as NT14 (14,0). The stability and optoelectronic properties of this hybrid system, designated as CA@NT14, were thoroughly investigated. We determined the optimal diameter for the NT14 nanotube using molecular mechanics, Density Functional Theory, spectral moment’s method, and bond polarizability model, finding it to be approximately 1.18 nm. The encapsulation’s impact on the Raman-active modes, specifically the radial breathing mode and tangential mode, was analyzed through Raman spectra calculations, revealing structural stability and charge transfer from CA to NT14. Notably, the NT14’s Fermi level position increased upon encapsulation, indicating charge transfer and a type-II band alignment. The study further examined the bandgap characteristics of the hybrid system, finding that the encapsulation of CA within semiconducting NT14 nanotubes minimally impacts the nanotube’s bandgap, thus retaining its excellent visible light absorption properties. Conversely, encapsulating CA within metallic nanotubes significantly reduces their bandgap, limiting their light absorption range. The nonresonant Raman responses of NT14 pre- and post-encapsulation corroborated the charge transfer between CA and NT14. Future research will focus on computing the electronic transport characteristics, transmission spectra, I-V characteristics, and yield of CA@NT14 using DFT and Non-Equilibrium Green’s Function ( formalism. An experimental study will be conducted to validate these theoretical findings. These results indicate the potential of CA@NT14 hybrids as effective active layers in organic solar cells, highlighting their significance in advancing optoelectronic applications.

A Review of Advanced and Smart Nano Wound Dressings Based on Investigating the Function of Hybrid Nanosystems in Wound Monitoring and Antimicrobial Activity

Introduction: By monitoring wound parameters and providing targeted therapies, smart dressings can optimize the healing process, reduce the risk of complications, and accelerate wound closure. Reducing health care costs, effective wound monitoring, and targeted drug delivery can reduce frequent wound dressing exchange and also lead to cost savings in the long term. Personalized wound care through smart dressings allows healthcare professionals to tailor treatment plans based on individual wound characteristics and responses. This capability will lead to more accurate and personalized patient care. Controlled drug release, infection detection, and moisture management, smart dressings can enhance patient health, reduce pain, and generally improve patient pain during wound healing. Conclusion: Hybrid nanosystems based on nanoparticles are one of the main components of advanced and smart wound dressings. Hybrid nanosystems show structural changes with changes in temperature and pH. These multiple systems are the main reason for the intelligence of smart wound dressing. Advanced and smart dressings with multiple functions and the ability to actively respond to wound conditions provide the potential to improve treatment for patients and change the method of wound management in health centers. As a result, examining the detailed classifications of advanced and smart dressings provides an efficient approach in wound care and treatment.

Synthesis of novel selenium nanohybrid for biotechnology and risk assessment of multi-drug resistance bacteria

Relatively recently, the significance of nanomaterials in several domains like materials science, chemistry, and biology has increased dramatically. Selenium is a vital trace element of enormous importance involved in electronics, sensors, catalysis, optics, and biological applications. The study's objective was to synthesize an enterocin conjugate with selenium nanoparticles to form a nanohybrid system that may increase the bioactivity of enterocin and overcome these hurdles. The nanohybrid system was characterized using the use of UV–vis, FTIR, XRD, EDX, TEM, Zeta potential and SEM. This system was used to health one risk assessment multi-drug resistance bacteria. The designed nanohybrid system showed high ability to growth inhibition of all these bacteria. As a result, the nanohybrid showed strong antibacterial activity against MDR bacteria using several accepted techniques. The biocidal effects of nanohybrid on tested bacteria was investigated using SEM. Upon examination, the results revealed damage, blebs, fusion, clumping, and uneven distribution in the cell wall of the tested bacteria, ultimately leading to cell death. The results showed that the system is good engineering design to kill bacteria. In addition, compared with bacteriocin alone, the nanohybrid showed promising antioxidant activity in vitro.

Glutathione-responsive biodegradable nanohybrid for cancer photoacoustic imaging and gas-assisted photothermal therapy

Photothermal therapy (PTT), particularly in the near-infrared-II (NIR-II) range, has attracted widespread attention over the past years. However, the accompanied inflammatory responses can result in undesirable side effects and contribute to treatment ineffectiveness. Herein, we introduced a novel biodegradable nanoplatform (CuS/HMON-PEG) capable of PTT and hydrogen sulfide (H2S) generation, aimed at modulating inflammation for improved cancer treatment outcomes. The embedded ultrasmall copper sulphide (CuS) nanodots (1–2 nm) possessed favorable photoacoustic imaging (PAI) and NIR-II photothermal capabilities, rendering CuS/HMON-PEG an ideal phototheranostic agent. Upon internalization by 4T1 cancer cells, the hollow mesoporous organosilica nanoparticle (HMON) component could react with the overproduced glutathione (GSH) to produce H2S. In addition to the anticipated photothermal tumor ablation and H2S-induced mitochondrial dysfunction, the anti-inflammatory regulation was also been demonstrated by the downregulation of tumor necrosis factor-alpha (TNF-α), interleukin-6 (IL-6), and interleukin-1beta (IL-1β). More importantly, the modulation of inflammation also promoted wound healing mediated by PTT. This work not only presents a H2S-based nanomodulator to boost NIR-II PTT but also provides insights into the construction of novel organic/inorganic hybrid nanosystems.

Development of Fe-Doped Ni2P-POx Electrocatalyst for Oxygen Evolution Reaction

Water electrolysis is extensively researched as a next-generation energy storage method to overcome the intermittency of renewable energy. Electricity generated from renewable sources such as solar and wind power can be converted into pure green hydrogen through water electrolysis. Despite the potential of green hydrogen as a renewable energy storage/carrier medium, the high overpotential resulting from the slow kinetics of oxygen evolution reaction (OER) and the use of expensive noble metals make cost-competitive hydrogen production a significant challenge. Anion exchange membrane water electrolysis (AEMWE) is one method for hydrogen production, offering economic advantages over proton exchange membrane systems as it allows for the use of relatively inexpensive transition metal catalysts like Ni, Fe, and Co due to its alkaline environment.Nickel phosphide (Ni2P)-based catalysts have emerged as highly promising candidates to accelerate the electrocatalytic OER. In particular, the introduction of Fe into Ni2P has been found to induce charge transfer, optimizing the electronic structure and accelerating the OER process. OER catalysts based on transition metal phosphides often exhibit a core-shell structure with phosphide at the core and oxide at the shell during OER measurements. This core-shell structure enhances OER performance through the oxide shell, complementing the deficient electrical conductivity of the phosphide core, resulting in superior catalytic activity and durability. From this perspective, transition metal phosphates are also being studied as electrocatalysts for OER. Phosphates, such as PO3 -, not only promote oxygen adsorbate adsorption but also induce a distorted local metal center geometry that favors OH- adsorption and further oxidation.To address these challenges, this study develops a facile and scalable synthesis of iron-doped nickel phosphide-phosphate (Fe-doped Ni2P-POx) nano-hybrid system as a superior noble-metal free OER powder-catalyst. The utilization of self-filling and pyrolysis approaches facilitates economically viable production of the highly porous phosphide catalyst with a high specific surface area and rough surfaces. X-ray diffractometer, X-ray photoelectron spectroscopy, and electron paramagnetic resonance elucidates the electronic structure modulation, resulting in phosphide-phosphate nano-hybrid structures. Consequently, the catalyst demonstrates excellent OER activity in 1 M KOH, with a significantly low overpotential of 283 mV at 20 mA cm-2, a small Tafel slope of 28.4 mV dec-1, and a superior exchange current density of 8.22 mA cm-2, surpassing state-of-the-art PGM catalysts. Furthermore, its durability over 20 hours indicates its excellent stability, mass transport properties, and mechanical robustness in alkaline media, underscoring its potential as an efficient OER catalyst to facilitate electrocatalytic hydrogen production. Figure 1

Synthesis and Characterization of Selenium-Enterolycin-A Nanohybrid System and Its Promising Biological Activities

Synthesis and Characterization of Selenium-Enterolycin-A Nanohybrid System and Its Promising Biological Activities

Classical Concept of Semiconductor Heterojunctions in the Approach to Nanohybrid Catalysts.

Recalling the well-established theory of heterojunction formation between two different semiconductors or a semiconductor and a metal can elucidate the remarkable catalytic properties of nanohybrid systems employed in thermal catalysis. Upon the creation of heterojunctions, involved nanoparticles or nanometer-sized thin films, as a result of their dimensions, may become entirely filled with space charges generated from the development of depletion or accumulation regions. This phenomenon dictates the nature of catalytic sites and consequently affects the catalytic activity of such nanohybrids. The following perspective presents this concept and examples of experimental results that substantiate its validity, along with an extremely effective tool, cold plasma deposition, for designing and realizing in a controlled manner the structure of nanohybrids with heterojunctions. This approach will undoubtedly broaden the view of the contemporary "alchemy" of nanocatalysts.

Tumor Cell-Derived Exosomal Hybrid Nanosystems Loaded with Rhubarbic Acid and Tanshinone IIA for Sepsis Treatment.

Sepsis continues to exert a significant impact on morbidity and mortality in clinical settings, with immunosuppression, multi-organ failure, and disruptions in gut microbiota being key features. Although rheinic acid and tanshinone IIA show promise in mitigating macrophage apoptosis in sepsis treatment, their precise targeting of macrophages remains limited. Additionally, the evaluation of intestinal flora changes following treatment, which plays a significant role in subsequent cytokine storms, has been overlooked. Leveraging the innate inflammation chemotaxis of tumor cell-derived exosomes allows for their rapid recognition and uptake by activated macrophages, facilitating phenotypic changes and harnessing anti-inflammatory effects. We extracted exosomes from H1299 cells using a precipitation method. Then we developed a tumor cell-derived exosomal hybrid nanosystem loaded with rhubarbic acid and tanshinone IIA (R+T/Lipo/EXO) for sepsis treatment. In vitro studies, we verify the anti-inflammatory effect and the mechanism of inhibiting cell apoptosis of nano drug delivery system. The anti-inflammatory effects, safety, and modulation of intestinal microbiota by the nanoformulations were further validated in the in vivo study. Nanoformulation demonstrated enhanced macrophage internalization, reduced TNF-α expression, inhibited apoptosis, modulated intestinal flora, and alleviated immunosuppression. R+T/Lipo/EXO presents a promising approach using exosomal hybrid nanosystems for treating sepsis.

In Situ Generation of Nanoparticles on and within Polymeric Materials.

It is well-established that the structural, morphological and performance characteristics of nanoscale materials critically depend upon the dispersion state of the nanofillers that is, in turn, largely determined by the preparation protocol. In this report, we review synthetic strategies that capitalise on the in situ generation of nanoparticles on and within polymeric materials, an approach that relies on the chemical transformation of suitable precursors to functional nanoparticles synchronous with the build-up of the nanohybrid systems. This approach is distinctively different compared to standard preparation methods that exploit the dispersion of preformed nanoparticles within the macromolecular host and presents advantages in terms of time and cost effectiveness, environmental friendliness and the uniformity of the resulting composites. Notably, the in situ-generated nanoparticles tend to nucleate and grow on the active sites of the macromolecular chains, showing strong adhesion on the polymeric host. So far, this strategy has been explored in fabrics and membranes comprising metallic nanoparticles (silver, gold, platinum, copper, etc.) in relation to their antimicrobial and antifouling applications, while proof-of-concept demonstrations for carbon- and silica-based nanoparticles as well as titanium oxide-, layered double hydroxide-, hectorite-, lignin- and hydroxyapatite-based nanocomposites have been reported. The nanocomposites thus prepared are ideal candidates for a broad spectrum of applications such as water purification, environmental remediation, antimicrobial treatment, mechanical reinforcement, optical devices, etc.

Photo‐Responsive TiO2‐Gold Nanoparticle‐Polymer Nanohybrid Exhibits Photothermal, Thermo‐Release, and Photocatalytic Effects

AbstractThe development of multi‐responsive nanohybrid systems that combine photothermia, thermo‐responsive effects and photocatalysis is a challenging topic in the research of multifunctional materials with a large field of applications. Here, we report the first example of a three‐components light‐responsive nanosystem consisting of titania, gold nanoparticles and poly‐N‐isopropylacrylamide (TiO2‐Au‐PNM). The hybrid nanostructure exhibited photothermal conversion effect upon green‐light excitation and capacity to entrap methylene blue and curcumin selected as cargo models. The formation of the nanohybrid–cargo adducts, the photothermal‐controlled cargo release triggered by green‐light irradiation (532 nm) and mediated by lower critical solution temperature (LCST), as well as the photocatalytic effect prompted by UV‐light excitation (300 nm) were demonstrated by spectroscopic techniques. The mechanism involved in the interaction of the polymeric component with the cargos was investigated by molecular modelling calculations.

Charge transfer dynamics in graphene quantum dot-porphyrin derivative nanohybrids appraised via experimental and theoretical calculations

This article is designed to unveil the electronic and spectroscopic property changes of electron withdrawing/releasing group substituted porphyrins, in porphyrin-graphene quantum dot nanohybrids via experimental and computational calculations. Herein, amino, methyl, fluoro & nitro derivatives of meso substituted Tetraphenylporphyrin referred as TAPP, TMPP, TFPP & TNPP respectively, are synthesized from the corresponding benzaldehydes. Charge transfer dynamics of their nanohybrid systems with graphene quantum dots are investigated by electronic spectroscopy, steady state fluorescence and lifetime decay analysis. Negative Gibb's free energy change and dynamic quenching constants stipulate a photoinduced electron transfer with dynamic quenching mechanism within the nanohybrids under scrutiny. Further the computational calculations with the aid of optimized geometries, scatter plots and energy decomposition analysis reflect the same experimental observations. Both experimental and computational studies show that the electron withdrawing group substituted porphyrins have higher interaction with GQD than the electron releasing group substituted porphyrins.

DIFUCOSIN: DIclofenac sodium salt loaded FUCOidan-SericIN nanoparticles for the management of chronic inflammatory diseases

The current investigation emphasizes the use of fucoidan and sericin as dual-role biomaterials for obtaining novel nanohybrid systems for the delivery of diclofenac sodium (DS) and the potential treatment of chronic inflammatory diseases. The innovative formulations containing 4 mg/ml of fucoidan and 3 mg/ml of sericin showed an average diameter of about 200 nm, a low polydispersity index (0.17) and a negative surface charge. The hybrid nanosystems demonstrated high stability at various pHs and temperatures, as well as in both saline and glucose solutions. The Rose Bengal assay evidenced that fucoidan is the primary modulator of relative surface hydrophobicity with a two-fold increase of this parameter when compared to sericin nanoparticles. The interaction between the drug and the nanohybrids was confirmed through FT-IR analysis. Moreover, the release profile of DS from the colloidal systems showed a prolonged and constant drug leakage over time both at pH 5 and 7. The DS-loaded nanohybrids (DIFUCOSIN) induced a significant decrease of IL-6 and IL-1β with respect to the active compound in human chondrocytes evidencing a synergistic action of the individual components of nanosystems and the drug and demonstrating the potential application of the proposed nanomedicine for the treatment of inflammation.

Exploiting hot electrons from a plasmon nanohybrid system for the photoelectroreduction of CO2

Plasmonic materials convert light into hot carriers and heat to mediate catalytic transformation. The participation of hot carriers (photocatalysis) remains a subject of vigorous debate, often argued on the basis that carriers have ultrashort lifetime incompatible with drive photochemical processes. This study utilises plasmon hot electrons directly in the photoelectrocatalytic reduction of CO2 to CO via a Ppasmonic nanohybrid. Through the deliberate construction of a plasmonic nanohybrid system comprising NiO/Au/ReI(phen-NH2)(CO)3Cl (phen-NH2 = 1,10-Phenanthrolin-5-amine) that is unstable above 580 K; it was possible to demonstrate hot electrons are the main culprit in CO2 reduction. The engagement of hot electrons in the catalytic process is derived from many approaches that cover the processes in real-time, from ultrafast charge generation and separation to catalysis occurring on the minute scale. Unbiased in situ FTIR spectroscopy confirmed the stepwise reduction of the catalytic system. This, coupled with the low thermal stability of the ReI(phen-NH2)(CO)3Cl complex, explicitly establishes plasmonic hot carriers as the primary contributors to the process. Therefore, mediating catalytic reactions by plasmon hot carriers is feasible and holds promise for further exploration. Plasmonic nanohybrid systems can leverage plasmon’s unique photophysics and capabilities because they expedite the carrier’s lifetime.

Magnetic Lipid-Based hybrid nanosystems: A combined stimuli- responsive nanocarriers for enriched chemotherapeutic potential of L-carnosine in induced breast Ehrlich ascites tumor model

Magnetic Lipid-Based Hybrid Nanosystems (M-LCNPs) is a novel nanoplatform that can respond to magnetic stimulus and are designed for delivering L-carnosine (CN), a challenging dipeptide employed in the treatment of breast cancer. CN exhibits considerable water solubility and undergoes in-vivo degradation, hence restricting its application. Consequently, it is anticipated that the developed M-LCNPs will enhance the effectiveness of CN. To ensure the physical stability of MNPs, they were initially coated with a mixture of oleic acid and oleylamine before being included in pegylated liquid crystalline nanoparticles (PLCNPs). The proposed M-LCNPs exhibited promising in-vitro characteristics, notably a small particle size (143.5 nm ± 1.25) and a high zeta potential (-39.5 mV ± 1.54), together with superparamagnetic behavior. The in-vitro release profile exhibited a prolonged release pattern. The IC50 values of M-LCNPs were 1.57 and 1.59 times lower than these of the CN solution after 24 and 48 hours, respectively. Female BALB/C female mice with an induced breast cancer (Ehrlich Ascites tumor [EAT] model) were used to study the influence of an external magnetic field on the chemotherapeutic activity and toxicity of CN loaded in the developed M-LCNPs.Stimuli-responsive M-LCNPs exhibited no apparent systemic toxicity in addition to enhanced chemotherapeutic efficacy compared to nontargeted M-LCNPs and CN solution, as evidenced by a reduction of % tumor growth (11.7%), VEGF levels (22.95 pg/g tissue), and cyclin D1 levels (27.61 ng/g tissue), and an increase in caspase-3 level (28.9 ng/g tissue). Ultimately, the developed stimuli-responsive CN loaded M-LCNPs presented a promising nanoplatform for breast cancer therapy.

Development of highly sensitive electrochemical immunosensor using PPy-MoS2-based nanocomposites modified with 90MeV C6+ ion beams.

Theevaluation of electrochemical sensing activity of hydrothermally derived PPy-MoS2-based nanocomposites subjected to 90MeV C6+ ion beam with fluence ranging, 1.0 × 1010-1.0 × 1013 ions/cm2, is reported. Cross-linking, chain scissioning, and ion track formation could occur in the irradiated systems, as revealed from Fourier transform infrared (FTIR) spectroscopy and field emission scanning electron microscopy (FE-SEM)studies. Electrochemical studies, viz., cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) were performed in 0.1M phosphate buffer solution (PBS) containing 5mM K3[Fe(CN)6] as redox probe. High redox activity, lower charge transfer resistance (Rct = 490 Ω) and larger electroactive area (A = 0.4485 cm2) were obtained in case of the composite system irradiated with a fluence of 3.5 × 1011 ions/cm2. Immunosensor fabrication was executed via immobilization of mouse IgG over the pristine and post-irradiated electrodes. Afterwards, differential pulse voltammetry (DPV) was performed within thepotential window - 0.2 to + 0.6V (vs. Ag/AgCl) for the detection of specific analyte. Noticeably, the electrode system irradiated with a fluence of 3.5 × 1011 ions/cm2 ischaracterized by a lower limit of detection (LOD) of 0.203nM and a higher sensitivity value of 10.0 µAmLng-1cm-2. The energetic particle irradiation at a modest fluence can offer beneficial effects to thePPy-MoS2-based nanohybrid system providing immense scope as advanced electrochemical biosensor.

Superparamagnetic Nanoparticles with Phosphorescent Complexes as Hybrid Contrast Agents: Integration of MRI and PLIM

Two different hybrid nanosystems are prepared by loading highly crystalline, monodisperse magnetite nanocubes (MNCs) with phosphorescent Pt(II) complexes (PtCxs). One involves the encapsulation of the hydrophobic PtCx1 within an amphiphilic comb polymer (MNC@poly(maleic anhydride‐alt‐1‐octadecene) [PMAO]–PtCx1), whereas the other involves the direct binding of the hydrophilic PtCx2 to the surface of the MNC mediated by a ligand‐exchange procedure (MNC@OH–PtCx2). Both systems are evaluated as potential candidates for multimodal imaging in magnetic resonance imaging (MRI) and photoluminescence lifetime imaging micro(spectro)scopy (PLIM). PLIM measurements on agarose phantoms demonstrate significantly longer excited‐state lifetimes compared to the short‐lived autofluorescence of biological background. Additionally, both nanosystems perform as effective MRI contrast agents (CAs): the r2* values are 3–4 times higher than for the commercial CA ferucarbotran. MNC@PMAO–PtCx1 particles also cause significant increases in r2. While the ligand exchange procedure efficiently anchors PtCxs to the MNC surface, the polymeric encapsulation ensures higher colloidal stability, contributing to differences in PLIM and MRI outcomes. In these results, the successful integration of two complementary noninvasive imaging modalities within a single nanosystem is confirmed, serving as the impetus for further investigation of such systems as advanced multimodal–multiscale imaging agents with dual orthogonal readouts.

Hydrogen evolution with hot electrons on a plasmonic-molecular catalyst hybrid system

Plasmonic systems convert light into electrical charges and heat, mediating catalytic transformations. However, there is ongoing controversy regarding the involvement of hot carriers in the catalytic process. In this study, we demonstrate the direct utilisation of plasmon hot electrons in the hydrogen evolution reaction with visible light. We intentionally assemble a plasmonic nanohybrid system comprising NiO/Au/[Co(1,10-Phenanthrolin-5-amine)2(H2O)2], which is unstable at water thermolysis temperatures. This assembly limits the plasmon thermal contribution while ensuring that hot carriers are the primary contributors to the catalytic process. By combining photoelectrocatalysis with advanced in situ spectroscopies, we can substantiate a reaction mechanism in which plasmon-induced hot electrons play a crucial role. These plasmonic hot electrons are directed into phenanthroline ligands, facilitating the rapid, concerted proton-electron transfer steps essential for hydrogen generation. The catalytic response to light modulation aligns with the distinctive profile of a hot carrier-mediated process, featuring a positive, though non-essential, heat contribution.

Excitation Energy Transfer via Electron Transfer between a Semi‐Conducting Single Walled‐Carbon Nanotube and Encapsulated Zinc Porphyrin or Photovoltaic Application

AbstractIn this paper, the encapsulating effect of single molecule of zinc porphyrin (Zn−P) inside semiconducting single walled carbon nanotubes (NT17) on the stability and optoelectronic properties of organic solar cells is investigated, assuming that this nano‐hybrid system will serve as the active layer in solar cell device. Making use of density functional theory (DFT), we looked at the optoelectronic characteristics of the isolated Zn−P molecules as well as two different configurations of the hybrid system that has a single Zn−P molecule inserted into NT17 (Zn−P@NT17 and Zn−P2@NT17). The addition of a zinc atom at the core of a porphyrin molecule results in the emergence of novel electronic and chemical characteristics, leading to distinct behavior compared to a free‐base porphyrin. These distinctions hold substantial implications for a range of applications, encompassing catalysis, sensing, and energy conversion processes. According to the study's outcomes, a charge transfer (CT) between the Zn−P molecules and the NT17 nanotube caused the structure to remain stable, and assuming to the electronic and optical computations the CT in Zn−P@NT17 hybrid nanosystems has been identified, along with its orientation. The results show that type II heterojunctions on filled semiconducting carbon nanotubes are likely to make them a viable choice for charge and light transport in the active layer, which can help create filled NT‐based OSCs that are extremely efficient.