Narrow Band Gap Research Articles

Enhancing thermoelectric efficiency of highly conductive CuSbTe2 alloy by reducing electrical thermal conductivity via heavy Se doping.

Recently, CuSbTe2, one of the I-V-VI-based compounds, has received attention as a promising thermoelectric (TE) material that exhibits a narrow bandgap with high electrical conductivity. In this study, the evolution of electrical and thermal transport properties of CuSbTe2 by heavy Se doping was investigated by synthesizing a series of CuSb(Te1-xSex)2 (x = 0, 0.1, 0.2, 0.3, and 0.4) compositions. The high electrical conductivity of CuSbTe2 (5400 S/cm) is gradually decreased to 1800 S/cm by Se doping with x = 0.4 at 300K with decreased carrier concentration and mobility. Due to this large reduction in electrical conductivity, the power factor of pristine CuSbTe2 significantly decreased to 0.98 mW/mK2 for x = 0.4 by 25%, along with reduced density-of-states effective mass at 550K. Nevertheless, the lattice thermal conductivity was reduced by 5%, and the electrical thermal conductivity was significantly reduced by 67% for x = 0.4 at 550K. Consequently, the total thermal conductivity of pristine CuSbTe2 (2.76 W/mK) is significantly reduced to 1.65 W/mK for x = 0.4 by 40%, mainly owing to the significant reduction of electrical thermal conductivity, which originates from the reduced electrical conductivity. Therefore, an enhanced TE figure of merit (zT) of 0.33 at 550K is observed for CuSb(Te0.6Se0.4)2 (x = 0.4), which was 26% higher than that of CuSbTe2. In addition, the expected zT for various carrier concentrations is calculated by using a single parabolic band model. It was found that the zT could be further enhanced by reducing the carrier concentration, which can be achieved by further doping of electrons.

Facile Synthesis of Bandgap-Engineered N-Doped MgO/g-C3N4 Nanocomposites for Enhanced Sunlight-Driven Photocatalytic Degradation of Organic Dyes

This study tests the theory of using a p-n junction to inhibit the recombination of photo-generated electrons and holes in N-MgO/g-C3N4 for the photocatalytic degradation of methylene blue (MB) dye. While the use of n-type semiconductor junctions with g-C3N4 for bandgap narrowing is well-studied in dye degradation, this research explores the innovative application of nitrogen (N)-doped MgO to create a p-type junction with n-type g-C3N4. The N-MgO/g-C3N4 nanocomposites were designed and synthesized to leverage both the bandgap narrowing effect and the formation of a p-n junction. The results demonstrate that these nanocomposites can effectively degrade MB dye under sunlight, achieving over 90% degradation efficiency with a bandgap of 2.63 eV. Under high pH conditions, the degradation efficiency further increased to 94%. The enhanced photocatalytic activity of the N-MgO/g-C3N4 composite is attributed to the formation of a heterojunction, which facilitates efficient separation and transmission of photo-induced charge carriers. This study discusses the detailed mechanism of this enhanced activity, emphasizing the role of the p-n junction in promoting effective charge separation and transfer, thereby improving the photocatalytic performance under sunlight.

Sonocatalytic degradation of furazolidone using a heterogeneous triple ion synergy system of ZnFe2O4@ZIF-67 nanostructures: Physicochemical Characterization and degradation pathway

Heterogeneous sonocatalysis coupled with peroxydisulfate (PDS) activation is considered as a rapid advanced oxidation process for the degradation of emerging pharmaceutical pollutants. ZnFe2O4@ZIF-67 nanostructures (NSs) with commendable features including a high crystallinity, a narrow bandgap, and an outstanding specific surface, showed excellent sonocatalytic performance, PDS activation and stability. A novel triple ion synergistic system was used for the swift degradation of 60 mg/L furazolidone (FZD) from real contaminated water sources. A superior sonocatalytic degradation performance of FZD (94 %) by ZnFe2O4@ZIF-67/PDS/Ultrasound system was achieved under the optimal conditions of 20 mmol/L PDS and 0.4 g/L of the nanocomposite within 60 min. The e-/h+ pairs produced as a result of the sonoluminescence phenomenon in the ZnFe2O4@ZIF-67 NSs, with a bandgap of 1.86 eV, accelerated the redox reduction transform cycle of the Zn2+ /Zn, Fe3+/ Fe2+ and Co3+/ Co2+ pairs by generating a large number of oxidative radicals, leading to the enhanced degradation efficiency. Quenching tests illustrated that SO4•-,1O2, •OH radicals and surface oxidation–reduction reactions played a crucial role during FZD degradation. FZD degradation by-products were put forward using the LC-MS technique, and a plausible degradation pathway was suggested. The mineralization tests and the toxicity of generated intermediates of FZD degradation were also examined. Also, the stability and reusability results underscored the substantial proficiency of the above system to remediate real-pharmaceutical-contaminated-water sources, providing a practical approach for its industrial applications.

A novel mesoporous Bi2MoO6/g-C3N4 nanocomposite as an effective photocatalyst against toxic organic pollutants

This study used microwave irradiation technique to synthesize a sequence of Bi2MoO6@g-C3N4 nanocomposite as photocatalysts. The two narrow band gap nanomaterials used were g-C3N4 and Bi2MoO6. The nanocomposites were thoroughly characterized by XRD, FESEM, EDS, HRTEM, Raman spectroscopy, UV–visible spectra, PL and XPS. Moreover, using sunlight radiation, two distinct dyes including Malachite Green (MG) and Acid Blue 113 (AB 113) were degraded using as synthesized photocatalyst. The outcomes indicated that the photocatalytic degradation efficiency of Bi2MoO6@ g-C3N4 was higher than that of pure g-C3N4. A 95 % degradation efficiency towards Malachite Green and an 84 % degradation efficiency towards Acid Blue 113 shown the great effectiveness of Bi2MoO6@ g-C3N4. This enhanced efficiency is attributed to the increased visible light absorption, effective charge separation due to the heterojunction interface between Bi2MoO6 and g-C3N4, and the increased surface area facilitating greater active site availability. According to these results, the synthesized Bi2MoO6@ g-C3N4 would be very beneficial for the removal of organic contaminants in a variety of industrial environments.

Polymerized non-fullerene small molecular acceptor as a versatile electron-transport material for 24.50 % efficiency inverted perovskite solar cells with extended spectral response

Development of novel non-fullerene electron-transport materials (ETMs) with excellent optoelectronic properties, good thermal and chemical stability, and defect passivation capability is of great significance for improving the device performance of inverted perovskite solar cells (PSCs). In this work, a polymerized non-fullerene small molecular acceptor with narrow bandgap named PY-DFT is rationally designed and synthesized. The resultant materials not only exhibits great hydrophobicity, thermal and chemical stability, but also maintains the excellent electron-transport properties of Y-type small molecule. Moreover, the electron-rich units in PY-DFT finely passivates the surface defects in perovskite. Consequently, an exceptional PCE of 24.50 % has been achieved for the champion device based on PY-DFT ETM, which is the highest efficiency for inverted PSCs based on non-fullerene ETMs to date. Notably, PY-DFT provides an extra current density of 0.25 mA/cm2 in the near-infrared light response region, where the intrinsic perovskite film has no spectral response, demonstrating attractive advantages in rationally utilization of solar spectrum. The target device without encapsulation also demonstrates good long-term operational stability. This work paves a new avenue for designing photo-active non-fullerene electron-acceptor towards efficient and stable inverted PSCs.

Covalent triazine frameworks as particle electrode for three-dimensional photoelectrocatalytic degradation of oxytetracycline: Synergy effects, pathway, and mechanism.

Photoelectrocatalysis has been widely employed for degrading antibiotics due to its high efficiency. However, the application is significantly impeded by the rapid recombination of photogenerated charge carriers and the limited surface areas of photoelectrodes. In the study, high crystallinity covalent triazine frameworks were fabricated at low temperature of 150°C and firstly used as particle photoelectrode in the three-dimensional photoelectrochemical reactor to degrade oxytetracycline (OTC). SEM, TEM, XRD, XPS, and FT-IR confirmed the successful synthesis of high crystallinity covalent triazine frameworks. Compared to CTF-120 (71.2%) and CTF-180 (46.9%), CTF-150 exhibited excellent OTC removal. Electrochemical impedance, UV-vis absorption spectra, and Mott-Schottky tests showed that CTF-150 demonstrated more wide light absorption range of 501nm and narrow bandgap of 2.52eV, and smaller Rct value under illumination, in comparing to CTF-120 and CTF-180. When the initial concentration of OTC was 50mgL-1, the 86.2% of OTC removal and 62.7% of mineralization were obtained under light irradiation (λ>420nm), current of 10mA, pH of 6.4, electrolyte of 0.1M Na2SO4. The synergy effect between photocatalytic and electrocatalytic processes of CTF-150 not only enhanced by 38.5% current efficiency but also reduced energy consumption to 1.90 kWh m-3. CTF-150 had a wide range of acid-base application and displayed resistance on coexisting ions. Electron spin resonance detection, quenching experiments, and probe experiments illustrated that h+, •O2-, 1O2, and •OH contributed to the degradation of OTC and the generation pathways of •O2-, 1O2, and •OH were verified. Moreover, •O2-, 1O2, and h+ were the main reactive species responsible for OTC removal, while 1O2 was for OTC mineralization. Based on high-performance liquid chromatography-tandem mass spectrometry detection, OTC with benzene ring was decomposed to opening ring products. The acute toxicity, developmental toxicity, bioaccumulation factor and mutagenicity of OTC and its intermediates using T.E.S.T. showed the toxicity of 82.35% degradation products decreased.

Thermal Shielding Gd3TaO7-Based Thermal Barrier Ceramic with Ultralow NIR Transmittance.

Most thermal barrier coating materials exhibit transparent/semi-transparent properties at higher temperatures, causing the surface heat flow to directly heat the substrate with infrared radiation, which significantly reduces the thermal barrier effectiveness. Herein, composite ceramic materials composed of GdFeO3 diffusely dispersed within the Gd3TaO7 are produced. Specifically, the 0.9Gd3TaO7/0.1GdFeO3 composition demonstrates an ultra-low near-infrared (NIR) transmittance of less than 0.1% across the 400-2500nm range. The introduction of variable-valence behavior and oxygen vacancies contribute to the narrow bandgap of GdFeO3. The incorporated GdFeO3 produces extra multimode vibrations, resulting in the strong infrared emissivity of Gd3TaO7/GdFeO3 composite ceramics. Besides, the refractive index difference between Gd3TaO7 and GdFeO3 can contribute to the potential photons scattering within the composites, severely impeding the infrared radiation penetration. The upward curvature of the thermal conductivity curve of 0.9Gd3TaO7/0.1GdFeO3 at high temperature is significantly suppressed, confirming its excellent IR radiation shielding properties. Moreover, the Gd3TaO7/ GdFeO3 composite ceramic exhibits thermal suitability, with a thermal expansion coefficient (9.47-9.67 × 10-6 K-1 at 1400°C) comparable to YSZ. These combined benefits position the Gd3TaO7/ GdFeO3 composite ceramic system as a promising candidate for the development of infrared radiation shielding and high-emissivity thermal radiation materials.

Fabrication of C and N co-doped CdS semiconductor photocatalysts derived from a novel Cd-MOF for enhancing photocatalytic performance

The narrow bandgap value and long lifetime of photo generated charges make CdS exhibit higher photocatalytic activity compared to other semiconductor catalysts. Given the excellent optoelectronic properties of CdS, a novel 2D cadmium-organic framework (Cd-MOF) was obtained by solvothermal method, which was served as a precursor template in this paper. C and N co-doped CdS-T (T = 600/800/1000) semiconductor materials were successfully prepared by chemical deposition method under different high temperatures. The as-prepared materials had been characterized in detail. Furthermore, the Cd-MOF and CdS-T were used to conduct the photocatalytic activity of organic dyes. Among them, CdS-800 showed excellent photocatalytic degradation effects on five organic dyes, especially on RB with the photocatalytic degradation efficiency of 98.87 %, which was significantly improved 6.5 times compared to Cd-MOF (58.23 %). Free radical capture experiments have shown that •O2− play a dominant role in the photocatalytic process. In addition, UV–vis diffuse reflection, photoluminescence (PL), photoelectrochemical (PEC) testing and density functional theory (DFT) calculations had shown that CdS-800 could effectively delay the recombination of photo generated charges, improve the rapid migration and separation of photo generated carriers, and enhance photocatalytic activity. This work provides new ideas for the preparation of efficient and recyclable CdS semiconductor photocatalytic materials.

Highly efficient BODIPY-based covalent triazine frameworks for photocatalytic H2O2 production and photodegradation

Photocatalysts based on covalent triazine frameworks (CTFs) showcased excellent prospect in treating wastewater contaminated with organic compounds. However, effectively combining adsorption and degradation processes presents a significant hurdle for enhancing photocatalytic efficiency. This work focuses on the elegant design of an advanced photocatalyst based on sulfonated A-D-A-type CTFs, with enhanced photosynthesis of H2O2, and photodegradation efficiency of 99 % degradation of 10 ppm BPA in just 15 min and 25 ppm RhB in only 5 min. This enhancement can be ascribed to heightened photocurrent mobility, significant reduction in electrochemical impedance, narrowed band gap, and enhanced dispersibility compared to the non-sulfonated counterpart of the CTF-based photocatalyst. Mechanistic investigations suggested that the photodegradation of BPA and RhB are dominated by ·O2– and 1O2, respectively. This finding will provide a useful guide to the design of high-performance photocatalyst for wastewater remediation.

Highly efficient narrow bandgap Cu(In,Ga)Se2 solar cells with enhanced open circuit voltage for tandem application

Although an ideal bandgap matching with 0.96 eV and 1.62 eV for a double-junction tandem is hard to realize practically, among all mature photovoltaic systems, Cu(In,Ga)Se2 (CIGSe) can provide the closest bandgap of 1.00 eV for the bottom sub-cell by adjusting its composition. However, pure CuInSe2 (CISe) solar cell suffers strong interfacial carrier recombination. We hereby present approaches to introduce appropriate Ga gradients in both the back and front parts of absorber while maintaining the absorption spectrum close to CISe. With an appropriate front Ga gradient, the open circuit voltage can be enhanced by ~30 mV. With a pre-deposited CIGSe layer and a high copper excess deposition during absorber growth, the Ga diffusion can be well suppressed and a wide U-shaped Ga grading with a minimum bandgap of 1.01 eV has been created. Our optimized narrow-bandgap CIGSe solar cell has achieved a certified record PCE of 20.26%, with a record-low open circuit voltage deficit of 368 mV and a record-high contribution of 10% absolute efficiency to a four-terminal tandem. This work demonstrates the potential of controlling gallium diffusion to improve the performance of narrow bandgap CIGSe solar cells for tandem applications.

Electronic and optical properties of Sb2Se3 and Sb2S3: theoretical investigations

Abstract In recent developments in solar energy research, Sb2Se3 and Sb2S3 emerge as environment friendly photovoltaic absorber materials, distinguished by their narrow bandgap and high absorption coefficient. Theoretical investigations to determine the electronic structure, effective density of states, dielectric function, and absorption coefficient of Sb2Se3 and Sb2S3 crystals have been performed using first-principle methods. The results reveal band gap values of about 0.822 and 1.757 eV (PBE method), 1.114 and 1.778 eV (HSE06 method) for Sb2Se3 and Sb2S3, respectively. The valence band and conduction band edges are primarily formed by Se 4p, S 3p, and Sb 5p hybridized orbitals. The effective density of states (DOS) exhibit magnitudes on the order of 1019 cm−3. Notably, anisotropic characteristics are observed in the real and imaginary parts of the dielectric function. Furthermore, the absorption coefficient surpasses 105 cm−1 at 1 and 1.2 eV for both Sb2Se3 and Sb2S3. The result indicates that these highly efficient absorber materials are suitable in collecting solar energy.

Effect of Hydrostatic Pressure and Temperature on Thermodynamic Properties of Electron Gas in Narrow Bandgap Semiconductor Nanowires

Effect of Hydrostatic Pressure and Temperature on Thermodynamic Properties of Electron Gas in Narrow Bandgap Semiconductor Nanowires

Tuning Electronic Properties of II–VI and III–V Narrow Band Gap Nanocrystals through Exposure to Alkali

Tuning Electronic Properties of II–VI and III–V Narrow Band Gap Nanocrystals through Exposure to Alkali

Group-IV Pentaoctite: A New 2D Material Family

Abstract This study investigates the structural, mechanical, and electronic properties of novel two-
dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-
Ge, and PO-Sn) using first-principles calculations. Stability is explored through phonon spectra and
ab initio molecular dynamics simulations, confirming that all proposed structures are dynamically
and thermally stable. Mechanical analysis shows that PO-C monolayers exhibit exceptional rigidity,
while the others demonstrate greater flexibility, making them suitable for applications in foldable
materials. The electronic properties show semimetallic behavior for PO-C and metallic behavior for
PO-Si, while PO-Ge and PO-Sn possess narrow band gaps, positioning them as promising candi-
dates for semiconductor applications. Additionally, PO-C exhibits potential as an efficient catalyst
for the hydrogen evolution reaction (HER), with strain engineering further enhancing its catalytic
performance. These findings suggest a wide range of technological applications, from nanoelectronics
and nanomechanics to metal-free catalysis in sustainable energy production.

Visible-Light-Activated TiO2-Based Photocatalysts for the Inactivation of Pathogenic Bacteria

Pathogenic bacteria in the environment pose a significant threat to public health. Titanium dioxide (TiO2)-based photocatalysts have emerged as a promising solution due to their potent antimicrobial effects under visible light and their generally eco-friendly properties. This review focuses on the antibacterial properties of visible-light-activated, TiO2-based photocatalysts against pathogenic bacteria and explores the factors influencing their efficacy. Various TiO2 modification strategies are discussed, including doping with non-metals, creating structure defects, combining narrow-banded semiconductors, etc., to extend the light absorption spectrum from the UV to the visible light region. The factors affecting bacterial inactivation, and the underlying mechanisms are elucidated. Although certain modified TiO2 nanoparticles (NPs) show antibacterial activities in the dark, they exhibit much higher antibacterial efficacies under visible light, especially with higher light intensity. Doping TiO2 with elements such as N, S, Ce, Bi, etc., or introducing surface defects in TiO2 NPs without doping, can effectively inactivate various pathogenic bacteria, including multidrug-resistant bacteria, under visible light. These surface modifications are advantageous in their simplicity and cost-effectiveness in synthesis. Additionally, TiO2 can be coupled with narrow-banded semiconductors, resulting in narrower band gaps and enhanced photocatalytic efficiency and antibacterial activities under visible light. This information aids in understanding the current technologies for developing visible-light-driven, TiO2-based photocatalysts and their application in inactivating pathogenic bacteria in the environment.

NIR Diradical-Featured Croconaine Nanoagent for Cancer Photoacoustic Imaging and Photothermal Therapy.

Radical-featured organic materials usually demonstrate significantly narrower bandgap than that of regular organic materials, which is beneficial for near-infrared (NIR) absorption and non-radiative decay process, making them good candidates for photothermal agents (PTAs) of photothermal therapy (PTT). However, most organic radicals are too short-lived to be separated and stable. Herein, a stable pyrylium-croconaine (CR) dye CR845 with high diradical character was synthesized and assembled into CR845 nanoparticles (NPs) to explore the photoacoustic imaging (PAI) and photothermal therapeutic performance under NIR irradiation in vitroand in vivo. CR845 exhibited a stable NIR absorption at 845 nm (ε= 3.37 × 105L mol-1cm-1) and a relatively high photothermal conversion efficiency (PCE) of 58.8%. When assembled into nanoparticles, CR845 NPs showed good photostability, good biocompatibility, favorable NIR photoacoustic potential, effective cancer cell killing and complete tumor elimination upon 850 nm laser irradiation. The work demonstrates a diradical-featured CR PTA with favorable PAI/PTT effects, which can help to provide new ideas for the development of NIR PTAs, and further promote the application of organic radical materials in the field of biomedicine.

Bio-Inspired P-type TeSeOx Synaptic Transistor Based on Multispectral Sensing for Neuromorphic Visual Multilevel Nociceptor.

The development of neuromorphic color vision has significant research implications in the fields of machine vision and artificial intelligence. By mimicking the processing mechanisms of energy-efficient biological visual systems, it offers a unique potential for real-time color environment perception and dynamic adaptability. This paper reports on a multispectral color sensing synaptic device based on a novel p-type TeSeOx transistor, applied to a neuromorphic visual multilevel nociceptor. Due to the intrinsic properties of TeSeOx, its narrow bandgap allows for multi-wavelength (405, 532, 655 nm) response, and its oxide semiconductor-based persistent photoconductivity converts optical signals into stored electrical signals, successfully emulating key synaptic characteristics such as excitatory postsynaptic current (EPSC), multi-pulse facilitation, and the transition from short-term to long-term memory. Additionally, it simulates learning, forgetting, and relearning behaviors, as well as image memory under tricolor light. Finally, using optical signals as a pain stimulus, the fundamental functions of a nociceptor are realized, including "threshold," "non-adaptation," "relaxation," and "nociceptive sensitization". More importantly, by using tricolor light, multilevel pain perception is acheived. These results have the potential to advance fields such as autonomous driving, machine vision, and intelligent alert systems.

Vacancy and bonding engineering of rhenium (Re)-based dichalcogenides materials in photoelectrodes: From design and construction to properties

The development of new photoactive materials is of great practical significance for the construction of high-performance photoanodes to achieve highly efficient photoelectrochemical (PEC) water decomposition. Herein, we develop a facile ethanol-assisted hydrothermal method for in-situ growth of chalcogen vacancy-rich (VX, X: S/Se/Te)ReX2on carbon cloth to construct novel self-supporting ReX2-nphotoanodes. PEC tests coupled with ultrafast transient absorption spectroscopy investigated the mechanism by which VXregulates the charge decay dynamics of ReX2-nphotoanode and revealed the effective trapping behavior of VXon the microsecond scale after being excited by light. ReS2-n, ReSe2-n and ReTe2-n photoanodes achieve high photocurrent densities and the optimization effect of VX engineering on carrier transport has been validated by both DFT calculations and experimental results, with the introduced trap states addressing the ultrafast relaxation of photogenerated carriers caused by the narrow band gap. The research provides a novel strategy for the design and synthesis of ReX2 nanomaterials, decodes the carrier dynamics behind the enhancement of PEC activity of photoanodes modified by vacancy engineering, and provides valuable guidance for realizing high-efficiency PEC water oxidation, and which will greatly enrich the application of ReX2 in nanoelectronics, optoelectronics, and energy environmental devices.

Simulation of peak properties in thermoluminescence dosimeters with the potential stimulation of all electron traps

In thermoluminescence (TL) models, the competition between energy levels for electron trapping is a direct consequence of conduction band mediation in electron transport. From a theoretical perspective, these competitive effects are considered responsible for many TL phenomena. Furthermore, while they are easily detectable in simulation studies, there are no clear and reliable criteria for their experimental verification. In the present work, it is suggested that in certain materials with narrow band gap energies, existing electron traps can be accessed by thermal stimulation up to 500 °C. It is possible to predict properties through simulation that can then be verified experimentally. The simulation is applied to a complex TL glow curve consisting of four electron trapping levels and one luminescence center. With the appropriate selection of simulation parameter values, the competition is limited solely to electron transport, rather than to significant differences in parameter values. The simulation indicated that the last peak serves as the primary competitor. Furthermore, the shape of the TL glow curve depends on the strength of the competition. When the competitor is strong, the lower temperature peaks behave as first-order peaks, and the shape of the glow curve remains stable as a function of dose. The last peak, which acts as the final competitor, exhibits behavior similar to that of the peak derived from the one trap, one recombination (OTOR) model. This OTOR-like behavior provides an excellent experimental test for the simulation results and, consequently, for the model used. The validity of the simulation was assessed by comparing the input values of kinetic parameters with the output values obtained from computerized glow curve deconvolution (CGCD) analysis for each TL glow curve.

Novel Single Perovskite Material for Visible-Light Photocatalytic CO2 Reduction via Joint Experimental and DFT Study.

Developing advanced and economically viable technologies for the capture and utilization of carbon dioxide (CO2) is crucial for sustainable energy production from fossil fuels. Converting CO2 into valuable chemicals and fuels is a promising approach to mitigate atmospheric CO2 levels. Among various methods, photocatalytic reduction stands out for its potential to reduce emissions and produce useful products. Here, novel perovskite ZnMoFeO3 (ZMFO) nanosheets are presented as promising semiconductor photocatalysts for CO2 reduction. Experimental results show that ZMFO has a narrow bandgap, exceptional visible light response, large specific surface area, high crystallinity, and various surface-active sites, leading to an impressive photocatalytic CO2 reduction activity of 24.87 µmolg-1h-1 and strong stability. Theoretical calculations reveal that CO2 conversion into CO and CH4 on the ZMFO surface follows formaldehyde and carbine pathways. This study provides significant insights into designing innovative perovskite oxide-based photocatalysts for economical and efficient CO2 reduction systems.