Carrier Lifetime Research Articles

Optoelectronic properties of perovskite thin films derived from lead sulfide via radio frequency magnetron sputtering: effect of the substrate temperature

Methylammonium lead iodide (CH3NH3PbI3; MAPbI3) films were fabricated from sputtered lead sulfide (PbS) films prepared at various substrate temperatures according to the Thornton structural zone model. PbS films were converted to lead iodide (PbI2) and finally to MAPbI3 in a two-step gas-phase reaction. The increase in substrate temperature caused the morphology to change to fibrous interconnected grains, which played an important role in improving the optoelectrical properties of perovskite films. Moreover, enhanced charge transport of MAPbI3 films was observed owing to the fibrous interconnected PbI2 precursor, which was confirmed by a higher absorption coefficient and longer carrier lifetime.

Preparation of SnOx/N-GQDs composites with oxygen-rich vacancies for enhanced photoelectric properties

SnOx with oxygen-rich vacancies and SnOx/N-GQDs (Nitrogen-doped graphene quantum dots) composites were prepared by high temperature annealing and hydrothermal method, respectively. The annealing process introduced a large number of oxygen vacancies and produced defect energy levels in the band gap. The existence of the defect level effectively reduced the band gap of SnOx, enlarged the optical absorption range, and improved the light utilization. The introduction of N-GQDs also improved the carrier density and electron transport rate, and extended the carrier lifetime (τ = 7.44 ms). I-T (Transient photocurrent response) analysis results showed that when the mass ratio of Sn/SnO2 was 1:4 and N-GQDs doping content was 1 wt%, the transient photocurrent response of SnOx/N-GQDs could reach 5.51 × 10−4 A/cm2, which was 25 times higher than that of pure SnO2, and the photocurrent response value maintained 80.1 % within 500 s. EIS (Electrochemical impedance) and M-S (Mott-Schottky) analyses indicated that the appropriate amount of oxygen vacancies and N-GQDs were beneficial to reducing the charge transport resistance, inhibiting the electron-hole pair recombination, and increasing the carrier density of SnOx. The results show that SnOx/N-GQDs composites present the improved photoelectric properties with the addition of oxygen vacancies and N-GQDs, which provides a new idea for promoting the properties of semiconductors.

Efficient Charge Separation in Ag/PCN/UPDI Ternary Heterojunction for Optimized Photothermal-Photocatalytic Performance via Tandem Electric Fields.

Charge separation driven by the internal electric field is a research hotspot in photocatalysis. However, it remains challenging to accurately control the electric field to continuously accelerate the charge transfer. Herein, a strategy of constructing a tandem electric field to continuously accelerate charge transfer in photocatalysts is proposed. The plasma electric field, interface electric field, and intramolecular electric field are integrated into the Ag/g-C3N4/urea perylene imide (Ag/PCN/UPDI) ternary heterojunction to achieve faster charge separation and longer carrier lifetime. The triple electric fields function as three accelerators on the charge transport path, promoting the separation of electron-hole pairs, accelerating charge transfer, enhancing light absorption, and increasing the concentration of energetic electrons on the catalyst. The H2 evolution rate of Ag/PCN/UPDI is 16.8 times higher than that of pristine PDI, while the degradation rate of oxytetracycline is increased by 4.5 times. This new strategy will provide a groundbreaking idea for the development of high-efficiency photocatalysts.

Defect Passivation and Crystallization Regulation for Efficient and Stable Formamidinium Lead Iodide Solar Cells with Multifunctional Amidino Additive.

Amidino-based additives show great potential in high-performance perovskite solar cells (PSCs). However, the role of different functional groups in amidino-based additives have not been well elucidated. Herein, two multifunctional amidino additives 4-amidinobenzoic acid hydrochloride (ABAc) and 4-amidinobenzamide hydrochloride (ABAm) are employed to improve the film quality of formamidinium lead iodide (FAPbI3) perovskites. Compared with ABAc, the amide group imparts ABAm with larger dipole moment and thus stronger interactions with the perovskite components, i.e., the hydrogen bonds between N…H and I- anion and coordination bonds between C = O and Pb2+ cation. It strengthens the passivation effect of iodine vacancy defect and slows down the crystallization process of α-FAPbI3, resulting in the significantly reduced non-radiative recombination, long carrier lifetime of 1.7 µs, uniformly large crystalline grains, and enhances hydrophobicity. Profiting from the improved film quality, the ABAm-treated PSC achieves a high efficiency of 24.60%, and maintains 93% of the initial efficiency after storage in ambient environment for 1200 hours. This work provides new insights for rational design of multifunctional additives regarding of defect passivation and crystallization control toward highly efficient and stable PSCs.

Ni-NCDs promoted photocatalytic benzylamine oxidation coupled hydrogen production in Cu-In-Zn-S/WO3·H2O Z-scheme heterojunction

The construction of Z-scheme heterojunction is important for efficient photocatalytic organic oxidation coupled hydrogen production. However, current methods suffer from poor synergy of charge extraction and surface reactions. In this study, we combined Cu-In-Zn-S (CIZS) quantum dots with WO3·H2O (WO) nanosheets to form a Z-scheme heterojunction, which was further modified with bifunctional N-doped carbon dots (NCDs) to improve charge extraction and abundant Ni sites for hydrogen evolution. The unique 0D/2D/0D CIZS/WO/Ni-NCDs heterojunction resulted in a hydrogen production rate of 4.261 mmol g−1 h−1, with ascorbic acid, 8.06 times higher than that of CIZS. In addition, the selectivity of N-benzylidenebenzylamine from benzylamine oxidation reaction has been increased from 31.65 % to 73.34 %. This improvement can be attributed to the efficient charge separation, transfer, and surface reactions accelerated by the multifunctional Ni-NCDs. A series of photoelectrochemical tests and radical scavenging experiments confirmed the Z-scheme photocatalytic process and the important roles of superoxide radicals and holes. Photo-induced electrocatalysis tests further confirmed the accelerated hydrogen evolution reaction in the presence of Ni-NCDs. Furthermore, time-resolved photoluminescence test demonstrated that the synergies of NCDs and Ni significantly extended the charge carrier lifetime. These findings provide valuable insights into efficient hydrogen production through the modulation of Z-scheme heterojunctions using bifunctional metal-carbon dots.

Boosting photoelectron transfer by Fermi and doping levels regulation in carbon nitride towards efficient solar-driven hydrogen production

The exploration of efficient photosystems with fast carrier dynamics is an important pursuit for solar conversion into hydrogen energy, while tremendous challenges remain since the intrinsic relationship between the band structure and the charge transfer behavior in semiconductors is still elusive. Towards this, P doped graphitic carbon nitride (P-g-C3N4) is fabricated as a prototype photocatalyst with P existing in P − N = C state. Through tuning the content of P to modulate the electronic donor concentration, the Fermi level of g-C3N4 is unidirectionally regulated from below to above the doping level induced by P. And it is revealed that the relative position of Fermi level vs. doping level plays a crucial role in determining the charge migration dynamics, where only a doping state near the Fermi level can act as the most efficient electron trap to prolong carrier lifetime. Accordingly, the precisely tailored P-g-C3N4 achieves a superior apparent quantum efficiency (AQE) of 5.7 % at 420 nm in overall water splitting that is among the highest levels of current photosystems. Our findings offer an innovative strategy for band structure regulation toward efficient photocatalysis.

Photocatalytic degradation of ternary dye mixture using RGO, γ-Fe2O3 and ZnO based binary and ternary nanocomposites

In this work, we report on the improved photocatalytic degradation of a ternary dye mixture of Malachite green (MG), Methyl orange (MO), and Rhodamine B (RhB), by RGO-based binary (RGO/γ-Fe2O3) and ternary (RGO/γ-Fe2O3/ZnO) nanocomposites (NCs). These NCs are synthesized with a green, facile, and rapid microwave irradiation route using Mangifera Indica leaf extract as a reducing agent. X-ray diffraction (XRD) and scanning electron microscopy (SEM) give clear insight into the phase purity and uniform growth of γ-Fe2O3 and γ-Fe2O3-ZnO nanoparticles over the RGO sheets which confirms the reduction of iron and zinc precursors, and graphene oxide via Mangifera to form NCs. The binary and ternary NCs show 100 % degradation of ternary dye mixture in 40 min and 21 min, respectively, under UV irradiation. UV–Visible spectra confirm a reduced energy band gap, 1.96 eV for ternary NCs, and 2 eV for binary NCs as compared to 2.3 eV for γ-Fe2O3. The reduction in band gap and synergism amid RGO and nanoparticles of γ-Fe2O3 and ZnO presents that suppressed charge carrier recombination, enhanced charge carrier lifetime, improved interfacial charge transfer and availability of more active sites in RGO/γ-Fe2O3/ZnO ternary NCs are responsible for highly efficient photocatalytic activities. Reaction kinetics analysis reveals the suitability of the pseudo first-order kinetics and Freundlich model for dye degradation.

Polarization dependent exciton-plasmon coupling in PEA2PbI4/Al and its application to perovskite solar cell.

This paper reports the strong coupling between Al nanostructure and two-dimensional (2D) layered perovskite PEA2PbI4 (PEPI) films. The high exciton binding energy of 118 meV and long carrier lifetime of 216 ps are characterized from the 2D PEA2PbI4 film, which indicates that the excitons in perovskite are robust and can couple to metal plasmons. The ordinary and extraordinary optical dispersions are revealed from the anisotropic 2D perovskite. The transmission spectra of PEA2PbI4/Al nanoparticle arrays are simulated under different polarization excitations, and the typical anti-crossing behaviors originating from exciton-plasmon strong coupling are demonstrated. We found that compared with transverse magnetic (TM) polarization, transverse electric (TE) polarization excitation is more conducive to the realization of exciton-plasmon coupling with a larger Rabi splitting. Furthermore, the PEA2PbI4/Al nanoparticle arrays are proposed, which present polarization-dependent local electrical field enhancement due to the exciton-local surface plasmon polariton coupling. Additionally, it is noticed that the proposed plasmonic structure increases the photo-generation rate inside the active material with improved current density. Therefore, the 2D proposed plasmonic design increases the power conversion efficiency (PCE) with an enhancement of 3.3% and 1.3% relative to the planar structures for TE and TM polarizations, respectively. This study provides a deeper understanding of polarized exciton-plasmon coupling properties, promoting the development of the field of plasmon and providing guidance for the design and preparation of efficient optoelectronic devices.

Combining Trivalent Ion-Doping with Halide Alloying to Increase the Efficiency of Tin Perovskites.

Tin-halide perovskites (THP) are emerging materials for photovoltaics with optoelectronic properties potentially rivaling lead-based analoges. Their efficiencies in solar cells are, however, severely limited by the high sensitivity of tin to oxygen and the heavy p-doping natively present in the material. While the effects of oxygen can be mitigated by using reducing agents upon the synthesis and by encapsulating the device, the native p-doping caused by the high density of acceptor defects remains a challenge to be further addressed for prolonging carrier lifetimes and, consequently, device efficiency. In this work, potential compositional engineering strategies aimed at reducing the p-doping of this class of materials and increasing their efficiency in solar cells are investigated. Based on density functional theory simulations it is demonstrated that THP doping with d1s2 trivalent ions effectively decreases the hole background density and the density of the deep defects responsible for the non-radiative recombination in these materials. This effect is enhanced by alloying iodide with small fractions of bromide, up to 33%. Higher bromide fractions, instead, are detrimental due to the increased non-radiative recombination. These results may provide useful guidelines to experimentalists for improving the optoelectronic quality of THPs and consequently of the ensuing devices.

Construction Au/FAPbI3 Schottky Heterojunction towards a High-Speed Electron Transfer Channel for High-Performance Perovskite Quantum Dot Solar Cells.

Formamidinium lead triiodide quantum dot (FAPbI3 QD) exhibits substantial potential in solar cells due to its suitable band gap, extended carrier lifetime, and superior phase stability. However, despite great attempts toward reconfiguring the surface chemical environment of FAPbI3 QDs, achieving the optimal efficiency of charge carrier extraction and transfer in cells remains a challenge. To circumvent this problem, we selectively introduced Au/FAPbI3 Schottky heterojunctions by reducing Au+ to Au0 and subsequently anchoring them on the surface of FAPbI3 QDs, which acts as a light-harvesting layer and establishes high-speed electron transfer channels (Au dot ↔ Au dot). As a result, the champion photoelectric conversion efficiency of solar cells reached 13.68%, a significant improvement over 11.19% of that of FAPbI3-based solar cells. The enhancement is attributed to efficient and directed electron transfer as well as a more aligned energy level arrangement. This work constructed Au/FAPbI3 QD Schottky heterojunctions, providing a viable strategy to enhance QD electron coupling for high-performance optoelectronic applications.

The influence of organic molecular rotation on carrier Dynamics: A case of MAPbI3

At room temperature, organic molecules undergo continuous rotation, driven by rotational barriers lower than kBT. However, consensus regarding the impact of organic molecule rotation on carrier dynamics remains elusive, as conventional research methods struggle to distinguish between organic molecule rotation and inorganic frame vibrations. This study successfully achieved the goal of modulating the rotation rate of organic molecules by adjusting the relative atomic mass of nitrogen atoms. In the investigation of carrier dynamics, the rotational rate of organic molecules served as the sole independent variable. The findings indicate that a slower rotation rate correlates with an extended carrier lifetime. This correlation is attributed to the heightened charge separation and reduced motion of nuclei. This research provides valuable insights for prolonging the carrier lifetime of organic–inorganic hybrid perovskites.

Double-diode model carrier lifetime-based internal recombination parameter analysis and efficiency prediction of crystalline Si solar cells

With the continuous and significant advancements in the performance of crystalline silicon (c-Si) solar cells, an effective method for a detailed analysis of the efficiency loss factors is increasingly important. Specifically, a detailed analysis of recombination parameter (J0) is crucial for devising strategies to approach the theoretical efficiency limit. In this study, we propose an analysis method that utilizes minority carrier lifetime based on the double-diode model and predicts the performance efficiency of c-Si solar cells. The analysis, conducted through the p-PERC structure, examines the contributions to J0 from different recombination areas. The advantages of this method include: (i) its relative simplicity and reliance on non-destructive analysis techniques; (ii) its capability to extract internal recombination parameters, such as J0,total emitter, J0,rear, and J02, from a fully assembled solar cell with metal contacts. Furthermore, this method serves as a diagnostic tool to identify the sequence in which parameters should be adjusted to enhance solar cell efficiency effectively and to pinpoint areas within the solar cell that significantly limit performance efficiency. Using this method, the diagnosis of the p-PERC cell revealed that the main cause of performance limitation was the emitter in the front region. The carrier lifetime analysis showed that for overcoming cell performance limitations, it is more effective to design process improvements in the following order: i) front emitter region (J0,em), ii) space charge region (J02), iii) rear surface region (J0r).

Comparative analysis of microstructure, electrical and optical performance in sidewall etching process for GaN-based green micro-LED

Micro-LEDs show the size-dependent external quantum efficiency (EQE) reduction problem, mainly owing to increased non-radiative recombination loss at the sidewall for smaller chip size. In this work, the evolution of microstructure, surface potential and optical performance of the green micro-LED sidewall was investigated comparatively after inductively coupled plasma (ICP) and tetramethylammonium hydroxide (TMAH) etching through transmission electron microscopy (TEM), Kelvin probe force microscope (KPFM), cathodoluminescence (CL) and time-resolved photoluminescence (TRPL). As confirmed by TEM and geometric phase analysis (GPA), ICP etching causes sidewalls to form atomically rough semi-polar surfaces and increases 25% compressive strain at the sidewall compared to the inside. TMAH solution introduces new sidewall defects due to excessive etching of three atomic layers of InGaN. Holes accumulate at the surface because of build-in electric field as showed by KPFM. The sidewall defects lead to a decrease in carrier lifetime resulting in uneven luminescence of micro-LED mesa. TMAH treatment removes the damaged layer and reduces the non-radiative recombination rate. ICP causes damage to the nanoscale structure, however the influence of sidewall defects on the carrier behavior is in the micron range due to unavoidable surface dangling bonds and surface lattice relaxation. A non-radiative recombination mechanism is proposed based on strain relaxation.

Ultrafast Hot‐Electron Transfer and Plasmonic Coupling Enable Au/MXene Nanohybrids with Broadband Excellent Nonlinear Absorption

AbstractAchieving coupling between plasma oscillators can significantly modulate their intrinsic optical characteristics. In this paper, strong coupling generated by the surface plasma of MXene and Au nanobipyramids (NBPs) for broadband ultrafast nonlinear optical modulation is reported. The femtosecond transient absorption spectra reveal that the ultrafast hot electron transfer occurred in the Au/MXene nanohybrids at <200 fs. Au/Ta4C3Tx nanohybrids outperform the outstanding broadband saturable absorption (SA), with a saturation intensity 106 times less than that of the initial MXene. Laser excitation at 1100 nm results in reverse saturable absorption for Ta4C3Tx nanosheets and a strong SA for Au/Ta4C3Tx nanohybrids, which extends the range of SA. Theoretical calculations indicate that excellent nonlinearity is synergistically achieved via hot electron transfer and plasmon coupling. Femtosecond transient absorption spectra reveal that Au NBPs offer the additional occupied state for carriers through the transfer process and extend the carrier lifetime considerably. This study provides theoretical guidance for the exploration of remarkable novel nonlinear‐active 2D layer‐based materials and candidates for the practical applications of saturable absorbers.

Simultaneously Improving Stretchability and Efficiency of Flexible Organic Solar Cells by Incorporating a Copolymer Interlayer in Active Layer

AbstractMechanical stretchability is a vital criterion for the wearable application of organic solar cells (OSCs), while the excessive rigidity of fused‐ring small molecular acceptors make the photovoltaic film hard to meet the stretchable requirements. Herein, an effective strategy is developed to construct an intrinsically stretchable active layer by inserting copolymer PM6‐b‐PYSe as an interlayer between layer‐by‐layer processed D18 and BTP‐eC9. The copolymer interlayer shunts the penetration of BTP‐eC9 and facilitates an appropriate phase separation, favoring the enhanced crack onset strain of 17.69% compared to the D18/BTP‐eC9 film (9.67%). Combining with the optimal energy levels, prolonged carrier lifetime, and suppressed bimolecular recombination aroused by the incorporation of PM6‐b‐PYSe, the D18/PM6‐b‐PYSe/BTP‐eC9‐based OSC yields an encouraging efficiency of 17.97%. In particular, the device demonstrates excellent mechanical property, which can retain over 80% after 4000 bending cycles. This work provides an effective strategy to simultaneously enhance the intrinsic mechanical stretchability and photovoltaic performance of flexible OSCs.

Optimizing inorganic SnS/ZrS2 heterojunction solar cells: Numerical analysis and performance insights

The SnS and ZrS2 have emerged as promising photovoltaic materials. This paper gives the first numerical analysis of inorganic SnS/ZrS2 heterojunction solar cells using SCAPS-1D. The study focuses on the effect of several parameters, such as thickness, doping charge carrier concentration, and energy bandgap, on fundamental solar cell properties in both the window and active layers. Our findings show that a variety of parameters influence solar cell performance, including built-in voltage, minority charge carrier lifetime, depletion breadth, charge carrier collection length, photogenerated current, and recombination rate. The maximum efficiency (η) attained in our simulated devices was 32.13 %, with FF of 84.51 % and Voc of 0.796 V. To achieve this efficiency, particular SnS parameters were used, such as a band gap of 1.00 eV, thickness of 5.0 μm, and doping charge carrier concentration of 1020 cm−3. In ZrS2, characteristics such as a band gap of 1.2 eV, thickness of 0.2 μm, and doping charge carrier content optimized 1020 cm−3 contribute to the observed efficiency. Our simulation results indicate that inorganic SnS/ZrS2 heterojunction devices have potential for solar device production that is cost-effective, large-scale, and high-efficiency. High performance enables a new path toward clean energy.

Auto-combustion synthesis and characterization of La2CrMnO6/g-C3N4 nanocomposites in the presence trimesic acid as organic fuel with enhanced photocatalytic activity towards removal of toxic contaminates

Constructing semiconductor materials based on layered graphitic carbon nitride (g-C3N4) and metal oxides can help in extending the lifetime of charge carriers and aid in resolving the low number of active sites on their surface for light-driven processes. Herein, we initially designed La2CrMnO6 nanostructures through trimesic acid-assisted auto-combustion route and subsequently, La2CrMnO6/g-C3N4 nanocomposites were prepared by ultrasonic-assisted co-precipitation method with improved UV-catalytic performance. The shape, size distribution and various properties of nano-sized products were measured via diverse description systems of microscopic and spectroscopic. The photocatalytic performances of the La2CrMnO6 nanoparticles and La2CrMnO6/g-C3N4 nanocomposites were compared by degradation of artificial dyes under the UV-light region. Besides, the impacts of dye type, diverse weight percentages of g-C3N4:La2CrMnO6 in composite, scavenger kind and dye solution concentration were studied on modifying ability of nano-catalyst utility. The outcomes manifested La2CrMnO6/g-C3N4 (80:20) nanocomposites have the greatest efficiency, where the highest MO decomposition of 80.98 % was achieved at 10 ppm within 90 min of irradiation. Moreover, the feasible mechanism of MO elimination by UV catalytic purpose was considered.

Large and Small Polarons in Highly Efficient and Stable Organic‐Inorganic Lead Halide Perovskite Solar Cells: A Review

Polarons, which arise from the intricate interplay between excess electrons and/or holes and lattice vibrations (phonons), represent quasiparticles pivotal to the electronic behavior of materials. This review reaffirms the established classification of small and large polarons, emphasizing its relevance in the context of recent advances in understanding lead halide perovskites' behavior. The distinct characteristics of large and small polarons stem from the electron–phonon interaction range, which exerts a profound influence on materials’ characteristics and functionalities. Concurrently, lead halides have emerged with exceptional opto‐electronic properties, featuring prolonged carrier lifetimes, low recombination rates, high defect tolerance, and moderate charge carrier mobilities; these characteristics make them a compelling contender for integration of optoelectronic devices. In this review, the formation of both small and large polarons within the lattice of lead halide perovskites, elucidating their role in protecting photogenerated charge carriers from recombination processes, is discussed. As optoelectronic devices continue to advance, this review underscores the importance of unraveling polaron dynamics to pave the way for innovative strategies for enhancing the performance of next‐generation photovoltaic technologies. Future research should explore novel polaronic effects using advanced computational and experimental techniques, enhancing our understanding and unlocking new applications in materials science and device engineering.

Wide-Range and Multistate Work Functions of Organometallic Halide Perovskite Films Regulated by Ferroelectric Substrates.

Work function of organometallic halide perovskite (OHP) films is one of the most crucial photoelectric properties, which dominates the carrier dynamics in OHP-based devices. Despite surface treatments by additives being widely used to promote crystallization and passivate defects in OHP films, these chemical strategies for modulation of work functions face two trade-offs: homogeneity on the surface versus along the thickness; the range versus the accuracy of modulation. Herein, by using ferroelectric substrates of uniform polarization and subnanometer roughness, homogeneous CH3NH3PbI3 films are fabricated with five states of work functions with large spanning (∼0.8 eV) and high precision (sd ∼ 0.01 eV). We reveal that the ferroelectric polarizations and the smooth surfaces regulate CH3NH3+ orientations and suppress distortions of PbI6 octahedrons. The wide-range and multistate work functions originate from the ordered CH3NH3+ orientations and PbI6 octahedrons, which result in intensity enhancements and wavelength shifts in photoluminescence with a 30-fold increase of photoexcited carrier lifetime.

Investigation into the synergistic roles of exposed crystal planes and S vacancies during the photo-Fenton degradation of sulfadiazine via pyrite with three different morphologies

The synergistic effect of photocatalysis on pyrite (FeS2) Fenton process largely depends on its morphology. However, the relationship between morphology and performance remains unclear. The study aims to investigate how different morphologies FeS2 (cube, octahedron and sphere) affects the photo-Fenton degradation of sulfadiazine (SDZ) by considering crystal planes exposure and sulfur (S) vacancy. Results demonstrated octahedral FeS2 exhibited highest efficiency in photo-Fenton degradation (93.4 %) and mineralization (82.3 %) of SDZ. The synergistic effect of photocatalysis on Fenton process of octahedral FeS2 was particularly notable. The unique characteristics of octahedral morphology accelerated the Fe3+ to Fe2+ cycle and various active species generation (·OH, h+, ·O2– and ·SO4-). Specifically, the exposed crystal planes and S vacancies was the key reason influencing the photocatalytic synergy of FeS2. The octahedron with exposed crystal planes (200) exhibited strongest crystallographic energies, larger specific surface area with sharp corners and edges. These features improved adsorption performance and increased the release of Fe2+. Furthermore, the crystal planes narrowed the band gap of octahedral FeS2, facilitating the generation of more photo-generated carriers. The higher concentrations of S vacancies on octahedral FeS2 provided more active sites, reducing the band gap, and extending the carrier lifetime. Given the increasing demand for practical applications of the FeS2 photo-Fenton in pollutant treatment, this study establishes a solid theoretical foundation for the design and optimization of high-efficiency and low-cost catalysts.