Visible Light Absorption Research Articles

Surface Hydroxyl‐Assisted BiOBr Nanostructure Evolution for Remarkable Visible Light Photocatalytic Capability

Herein, various BiOBr nanostructures are successfully synthesized using a facile solvothermal method. A series of structural and morphological analyses clearly indicate that due to the nucleation protection provided by KOH and the presence of surface‐absorbed hydroxyl groups, BiOBr transforms from nanosheet microspheres to nanopillow aggregations (BNP) and finally to nanoneedle matrix. The open‐porous nanostructure of the BiOBr nanopillows (BNPs), along with their enhanced visible light absorption capacity and the presence of surface hydroxyls, enables them to adsorb nearly 100% of organic dyes, including rhodamine B (RhB), methylene blue, and methyl red. Furthermore, the BNP exhibits remarkable visible light photocatalytic activity, degrading higher concentrations of RhB in ≈20 min.

Oxygen Vacancy Sites Enable Efficient Photocatalytic Oxidation of Nitric Oxide: The Role of W/Mo Valence Transition in Bi2W(Mo)O6‐x

AbstractOxygen vacancy (Ov) sites play a critical role in the activation and deep oxidation of nitric oxide (NO). However, controlling the concentration and type of Ov remains a significant challenge. In this study, Bi2W(Mo)O6‐x is investigated as a model system and demonstrates that increasing the concentration of Ov substantially enhances the efficiency of air NO removal. Increasing the Ov concentrations in Bi2WO6‐x and Bi2MoO6‐x improves NO removal efficiency ≈12‐ and 11‐fold, respectively, compared to their low‐Ov counterparts. This enhancement is attributed to improved adsorption and activation of NO/O2 molecules, better separation and transfer of photogenerated carriers, and increased visible light absorption. Notably, Bi2WO6‐x remains highly stable over ten recycling tests for continuous air NO deep photooxidation, while Bi2MoO6‐x shows a 43.5% decrease in efficiency after ten runs. This sustained performance is attributed to stable Ovs without changes in metal ion valence, unlike Bi2MoO6‐x, where instability arises from the reduction of Mo6+ to Mo4+. In situ DRIFTS reveals possible pathways for the deep photooxidation of NO to nitrate (NO3−). This study provides valuable insights into designing high‐performance, durable catalysts by effectively controlling Ov concentration and type, paving the way for efficient photocatalytic air purification technologies.

Highly Elastic Full Hydrocarbon Ultralong RTP Polymers with Visible Light Excitable S0→T1 Population

AbstractHighly elastic ultralong organic room temperature phosphorescence (RTP) polymers are highly desired in wearable optoelectronic fields, but they are hardly realized in rubbers since chain segment motions deactivate triplet excitons. In the current work, it is revealed that polystyrene (PS) can inhibit triplet thermal deactivation of coronene (Cor), and it is the serious oxygen diffusion and quenching that disables RTP emission of Cor/polymers. In view of oxygen barrier function of rubbers, PS−polyisoprene−PS tri‐block elastomers (SIS) are used as Cor's doping matrices. The results show that Cor/SIS sheets show bright and ultralong afterglow with RTP lifetime up to 3.64 s in air after brief 365 nm light excitation. More impressively, Cor/SIS and its red fluorescent dye doped sheets all exhibit ultralong room temperature afterglow under large dynamic elastic deformation. Further, all these sheets exhibit long‐wave blue light excited afterglow despite Cor/SIS having no visible light absorption band, and the unique photoexcitation and emission mechanism is verified. This work not only provides the development strategy of the latest elastic RTP materials, but also will evoke a fresh understanding on organic doped RTP polymers.

AIE-derived fluorescent silsesquioxane-based hybrid aerogel for light-enhanced gold recovery

In this work, two aggregation-induced emission (AIE)-active organic fluorescent monomers (TPV, TPC) were synthesized by Knoevenagel reaction of 2,2′-([1,1′-biphenyl]-4,4′-diyl)diacetonitrile with benzaldehyde and 4-bromobenzaldehyde, respectively. Subsequently, two fluorescent hybrid porous polymers with semiconductor performance (PCS-TPV, PCS-TPC) were prepared successfully by connecting octavinyl silsesquioxane (OVS) with TPV and TPC through Friedel-Crafts reaction and Heck coupling, respectively. Among them, PCS-TPV with a hyper-crosslinked structure offered a specific surface area of up to 1165 m2 g−1; PCS-TPC was the first AIE-derived fluorescent hybrid silsesquioxane-based semiconductor polymer with 3-D conjugated structure. Compared with PCS-TPV, PCS-TPC exhibited stronger visible light absorption, higher fluorescent performance and quantum yield due to its high AIE-active unit content. Besides, PCS-TPC exhibited a remarkable gold recovery capacity (Qm = 2728 mg g−1) when exposed to visible light irradiation. Adsorption mechanism revealed that the photoelectrons produced by PCS-TPC under visible light irradiation reduced all adsorbed Au(III) to Au(I) and Au(0). Furthermore, a hybrid aerogel was prepared through physical blending of PCS-TPC with chitosan, overcoming the limitation that insoluble powder was difficult to process and recycle. This work provided a very efficient, sustainable, and industrially feasible way for gold recovery in e-waste.

Plasmonic Nanocomposite for Visible Light‐Modulated Bimorph‐Actuator

AbstractSoft actuators have great potential applications in sophisticated movement and sensitive devices due to their flexible nature, good interaction, and precise control. However, existing carbon‐based optical actuators are limited in their response under visible light irradiation. The limited visible light absorbance of the carbon nanostructure brought the metallic nanoparticle into the soft actuators that can absorb visible light. This study introduces a new type of plasmonic photothermal‐bimorph actuator, using graphene oxide (GO), reduced graphene oxide (rGO), and silver nanorods (Ag NRs) to overcome the limitations of traditional optical actuators. The bimorph film is actuated by visible and near‐infrared light stimuli with various power densities showing reversible deformation behavior. The actuator shows significant bending associated with a ≈50° change in bending angle under visible light irradiation with a response time of ≈5 ± 1 sec. Furthermore, a smart photo‐controlled non‐contact switch is fabricated based on photo‐thermal conversion properties, demonstrating perfect integration of plasmonic bimorph actuators. The density functional theory based molecular dynamics calculations provide an additional understanding of the bending of actuators under external stimulus. Using illustrative demonstrations of actuators, these results hint at a method for generating multipurpose visible light‐based soft robots, supporting a new approach to developing an optical locking system.

Synthesis and Binding Properties of High-Affinity Histidine-Bearing Polymers for Wood Lignin.

The pursuit of molecules capable of binding to wood lignin is pivotal for advancing lignin degradation technology, particularly when combined with lignin degradation catalysts. In this study, synthetic polymers bearing histidine moieties, demonstrating remarkable affinity for wood lignin are reported. These polymers, featuring varying degrees of histidine substitution in the form of histidine methyl esters, are synthesized through controlled radical polymerization of an activated ester-bearing monomer, employing a fluorescein-labeled chain transfer agent and subsequent postpolymerization amidation with histidine methyl ester. The binding properties of these histidine-bearing polymers with milled wood lignin under aqueous conditions are investigated. Qualitative assessment of lignin-binding capabilities involve spectroscopic analysis of changes in absorbance of visible light and fluorescence intensity. Furthermore, quantitative evaluation is conducted through surface plasmon resonance measurements to determine the binding parameters of the polymers with wood lignin. Notably, polymers with higher histidine substitution exhibit enhanced binding affinity compared to those with lower histidine substitution levels.

Photocatalyst for Antibiotics Degradation by In Situ Growth of Direct Z-Type Bi2S3/Bi4Ti3O12 Heterojunction.

Effective removal of antibiotics from aqueous solutions has emerged as a hot research topic in wastewater treatment. Photocatalytic degradation of antibiotics is one of the most effective methods to reduce ecological damage and environmental pollution. In this work, a novel photocatalyst consisting of Z-type heterojunction Bi2S3/Bi4Ti3O12 (BS/BTO) with visible light responses was prepared by an in situ growth method, and the obtained material was used for the degradation of tetracycline hydrochloride (TC). The best performing photocatalyst was BS/BTO-2, which exhibited high photocatalytic activity. The rates of TC degradation reached 97.9% within 40 min of illumination. The photocatalyst demonstrated a high stability and reproducibility even after 5 cycles. Electron spin resonance (EPR) tests and quenching experiments established that ·O2- and h+ were the main species responsible for the elimination of TC. On the basis of theoretical calculations and experimental data, a possible mechanism for the photocatalytic degradation of TC has been proposed. The heterojunction structure, which effectively increases the visible light absorption range and decreases the compounding efficiency of photogenerated electrons and holes, is principally responsible for the photocatalytic performance of BS/BTO. Additionally, liquid chromatography-mass spectrometry (LC-MS) was utilized to investigate the formation and degradation of reaction intermediates. The nontoxicity of the solution after tetracycline degradation was verified by cultivating wheat seeds. This work offers guidance for bismuth-based photocatalysts in the field of sustainable wastewater treatments.

A sustainable pathway for the photodegradation of Rhodamine B dye using Mn-doped CaFe2O4 anchored on citrus fruit peel-derived biochar matrix

This report details the synthesis of Mn-doped CaFe2O4 nanoparticles supported on biochar. We evaluate the photocatalytic activity of the resulting nanocomposite towards the degradation of Rhodamine B (RhB) dye, a well-known environmental pollutant. Doping CaFe2O4 with Mn and subsequently incorporating it onto biochar results in enhanced visible light absorption and diminished photoluminescence (PL) intensity. The photocatalyst Mn-doped CaFe2O4/Biochar was synthesized via a hydrothermal method. The morphology and photocatalytic characteristics of the synthesized catalyst were comprehensively scrutinized through powder X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), ultraviolet–visible diffuse reflectance spectroscopy (UV-DRS), and photoluminescence (PL) investigations. The photocatalytic properties of the catalyst were further assessed through the degradation of RhB dye, revealing a degradation efficiency of 97.31% within a 70-minute timeframe. The photocatalyst exhibits reusability for up to five cycles while maintaining a photocatalytic efficiency of more than 80%.

Theoretical design of Z-scheme photocatalyst for water splitting with excellent catalytic performance: GeSe/PtS2 heterojunction

In the face of the urgent need for energy transition, Z-scheme heterojunctions are considered highly suitable candidates for future photocatalytic applications, owing to their exceptional optoelectronic characteristics and high catalytic efficiency. This paper systematically investigates the geometric structure, optoelectronic properties, and catalytic efficiency of the GeSe/PtS2 heterojunction through detailed first-principles calculations. The findings indicate that the band structure of the GeSe/PtS2 heterojunction presents a staggered Type-Ⅱ band alignment and exhibits an indirect band gap measuring 1.75 eV. Charge transfer analysis reveals that under the interplay of an intrinsic electric field directed from GeSe to PtS2 and the band bending occurring at the heterojunction interface, the GeSe/PtS2 heterojunction conforms to the obvious Z-scheme electron transfer mechanism characteristics. This facilitates the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) to proceed smoothly on opposite sides of the heterojunction. Across the pH range of 0 to 14, the heterojunction's band edge positions successfully span the redox potentials of water, and can still meet the hydrolysis potential requirements under strain. In addition, the GeSe/PtS2 heterojunction not only effectively compensates for the poor absorption of PtS2 monolayer to visible light, but also achieves a wider visible light absorption range through the strain-induced redshift in the spectrum. At the same time, the solar to hydrogen (STH) efficiency of up to 15.56% further underscores the substantial catalytic potential of the GeSe/PtS2 heterojunction, offering promising design strategies for a technological revolution in the field of photocatalysis.

A comparative study of BiFeO3-based compounds for enhanced hydrogen evolution reaction

We present a comprehensive study, combining experimental and theoretical approaches, to assess the hydrogen evolution reaction (HER) efficiency of BiFeO3-based solid solutions. Initially, we investigate the electronic and optical properties of these compounds, with a particular focus on band edge alignment relative to water redox potentials. Our findings show that the materials exhibit optimal band gaps of approximately 2.0 eV, indicative of enhanced visible light absorption and favorable energetic alignment to drive efficient hydrogen generation. To corroborate our theoretical predictions, we perform photoelectrochemical measurements on selected BiFeO3-based compounds synthesized via the solid-state method. Our experimental results reveal a high hydrogen yield, with BiFeO3-SrTiO3 achieving a production rate of ∼114 µmol/L in 30 min, outperforming BiFeO3-BaTiO3 (∼70 µmol/L) and pristine BiFeO3 (∼61 µmol/L). These findings validate our theoretical assumptions and demonstrate the superior HER performance of BiFeO3-SrTiO3, positioning it as a highly promising candidate for sustainable hydrogen production.

In Situ Self-Inflating-Modeled Giant-Vesicle-Like Quantum Dot Assembly for Biomimetic Artificial Photosynthesis.

The study of biomimetic self-assembly is crucial for scientists aiming to understand the origin of life and construct biomimetic functional structures. In our endeavor to create a biomimetic photosynthetic assembly, we discover a self-inflation behavior that drives the components, MPA-CdSe quantum dots (QDs) and a solid cationic polyelectrolyte, CPPA, to form a giant-vesicle-like (GVL) architecture, termed GVL-QDs@CPPA. The in situ generation of osmotic pressure during the self-assembly of QDs onto swollen CPPA in water was found to cause this self-inflation process. The resulting vesicle-like structure exhibits spatial characteristics similar to those of natural photosynthetic cells, with QDs acting as pigments uniformly distributed on the CPPA membranes, which have embedded cobalt catalytic centers. This architecture ensures optimal absorption of visible light and facilitates efficient electron transfer between the QDs and catalytic centers. As a result, GVL-QDs@CPPA assemblies efficiently harness photogenerated electrons and holes to convert protons and isopropanol into hydrogen (H2) and acetone, respectively, achieving a nearly 1:1 ratio of the reduction product (H2) to the oxidation product (acetone).

Colloidal Quantum Dots‐Based Photoelectrochemical‐Type Optoelectronic Synapse

AbstractCurrent artificial neuromorphic systems are mainly constructed using solid‐state optoelectronic synaptic devices, limiting their potential artificial intelligence applications in liquid medium. Here, colloidal CuInGaSe/ZnSe quantum dots (QDs) with environment‐benign feature and broad visible light absorption are prepared to fabricate a photoelectrochemical (PEC)‐type optoelectronic synaptic device operating in aqueous electrolyte, enabling unique biological synaptic behaviors including paired‐pulse facilitation (PPF), short‐term plasticity (STP), long‐term plasticity (LTP) and learning‐forgetting‐relearning process when simulated by optical pulses with various wavelength, pulse number, frequency, power density, and applied voltage. These results demonstrate the feasibility of building PEC‐type optoelectronic synapses using colloidal QDs, paving the way to realize available optoelectronic synaptic devices for prospective underwater artificial intelligence technology.

Modulation of the Microstructure and Enhancement of the Photocatalytic Performance of g-C3N4 by Thermal Exfoliation

This work explores the impact of reaction temperature during thermal exfoliation treatment of bulk-g-C3N4 in the air atmosphere on the structure and performance of the resulting CN photocatalyst. The analysis conducted using XRD, FT-IR, XPS, SEM, and elements mapping tests, illustrated an increase in nitrogen-vacancy and oxygen content on the surface of the CN photocatalyst, resulting in a porous and sparse structure, changes in crystal size, and improved visible light absorption performance. The photocatalytic reduction experiments of hexavalent chromium (Cr(VI)) showed that the CN-540 showed the highest reduction rate of 96.9%, with a reaction rate constant 6.21 times that of bulk-g-C3N4. After 100 min of illumination, the photocatalytic degradation rates of CN-540 for TC-HCl and RhB were 66.7% and 60.6%, respectively. The TOC test results indicated mineralization rates of 51.5% for TC-HCl and 46.6% for RhB. Room temperature fluorescence spectroscopy (PL), transient photocurrent response (TPC), and electrochemical impedance spectroscopy (EIS) measurements confirmed the excellent photogenerated charge carrier separation and transport efficiency of CN-540. The photocatalytic mechanism for reducing Cr(VI) by CN-540 was elucidated based on the active species •OH and •O2– and Mott-Schottky (M-S) tests. This study provides experimental data for optimizing the photocatalytic performance of g-C3N4 and paves a new way for developing efficient photocatalysts. Copyright © 2024 by Authors, Published by BCREC Publishing Group. This is an open access article under the CC BY-SA License (https://creativecommons.org/licenses/by-sa/4.0).

Multifunctional Conductive MOFs Enhance the Photocatalytic Hydrogen Evolution Efficiency of S-Type Ni3(HITP)2/TiO2 Heterojunctions.

Despite their high surface area, remarkable porosity, and efficient charge transfer mechanisms, conductive MOFs have found limited utilization within the domain of photocatalysis. In this study, we synthesized a cutting-edge S-type Ni3(HITP)2/TiO2 heterojunction photocatalyst exhibiting outstanding light harvesting and prolonged lifetime of photogenerated electrons through an in situ synthesis approach. Compared with TiO2, the composite materials not only significantly increase the specific surface area by 4.07 times but also expand the visible light absorption edge from 400 to 1100 nm. The hydrogen production rate of Ti/Ni-3 reached 4.927 mmol·g-1·h-1, which is 4.51 times that of TiO2. The S-type interface charge transfer pathway of the Ni3(HITP)2/TiO2 composite material was inferred by band structure, in situ XPS, SPV, and free radical capture, which improves charge separation and extends the carrier lifetime to undergo directional migration driven by an IEF. This is the main reason for the improved photocatalytic performance of Ni3(HITP)2/TiO2 composite materials.

Facile solvothermal approach to design synergetic effect between the BiVO4 and TiS2 to boost up the Z-scheme photocatalytic performance for water treatment and hydrogen production

An innovative and economically practical method was developed to create unique BiVO4/TiS2 structures in an ecologically friendly way. Novel BiVO4/TiS2 composites are created by combining as synthesized BiVO4 and freshly prepared titanium disulfide (TiS2). The BiVO4/TiS2 composites were thoroughly evaluated to investigate their physical, optical, morphological, and photochemical characteristics. Pure BiVO4 material, TiS2 nanostructures, and BiVO4/TiS2 nanocomposites were evaluated for their photocatalytic capabilities by observing the deterioration of MB beneath natural solar irradiation. The BiVO4/TiS2@50 % composite exhibited highly improved sunlight-striving photocatalytic activities. The cycle stability of the as-produced BiVO4/TiS2@50 % photocatalyst material and active species effects that areparticipating in the photocatalytic coursehave also been studied. The decrease in charge recombination time and increased visible light absorption of the BiVO4/TiS2@50 % may be the causes of the enriched photocatalytic activity. A thorough examination encompassing empirical evidence and theoretical computations, culminated in developing a Z scheme photocatalytic mechanism. The results obtained from repeated cycling experiments and electrochemical impedance spectroscopy provided additional support for this mechanism. Furthermore, after five consecutive cycles, BiVO4/TiS2@50 % photocatalyst sample exhibited commendable stability in an aqueous environment. Utilizing a highly efficient photocatalyst material (BiVO4/TiS2@50 %) further elucidates the degradation mechanism and scavenging effect of MB dyes. The BiVO4/TiS2@50 % photocatalyst achieved a hydrogen production rate of 15.5 mmolg−1h−1, which is higher than the single BiVO4 and TiS2 and other prepared composites. The excellent reductive and oxidative capabilities of our best material (BiVO4/TiS2@50 %) and its superior stability due to the Z scheme operation significantly enhance its potential for practical implementations in photocatalysis and hydrogen production.

MgCo2O4@g‐C3N4 Composite Induced Peroxymonosulfate Activation for Effective Degradation of Tetracycline Under Visible Light

AbstractThe composite Fenton catalyst was prepared by attaching MgCo2O4 to the surface of g‐C3N4 using a one‐pot method after preparing MgCo2O4 through co‐precipitation. The microstructure of the composites was analyzed using X‐ray diffraction (XRD) and other characterization methods. The catalytic activity of the composites towards tetracycline (TC) was studied, and a possible catalytic mechanism was proposed. The experimental results indicate that the degradation of TC by MgCo2O4@g‐C3N4 reached almost 99.0 % within 30 min in the presence of PMS and visible light. The combination of MgCo2O4 and g‐C3N4 improved the absorption of visible light, and the energy level‐matched heterojunction facilitated the separation of photogenerated electrons and holes, accelerating the redox cycle of ≡Co3+/≡Co2+. The free radical quenching experiment confirmed that the main active substances were free radical ⋅O2− and 1O2. The one‐step synthesis of composite catalysts exhibits high catalytic performance and good stability, offering a potential solution for the efficient treatment of tetracycline wastewater.

Black Jamun Fruit Peel Extract Modified Gum Acacia Biopolymer Suitable for Energy Device Applications via Charge Transfer Enhancement

The visible light absorption capabilities, along with its electrical characteristics, of a low-cost, plant-based, biopolymer, gum acacia, have been chemically modified by tailoring its defect concentrations via pH modification, where the acid solvent of fruit (peel) extracts of jamun was used to influence the chemical structure by reactive modification. Ultraviolet-visible and photoluminescence spectroscopy of the gum acacia biopolymer treated with the extracted anthocyanin from jamun peel showed a prominent, characteristic red shift in the visible spectrum range. Impedance spectroscopy analysis showed the occurrence of localized ionic conduction. The bulk conductivity of the modified specimens increased due to the profound release of conducting ions in the water-swollen network. The reactively modified biopolymer could be used in multiple fields of material science, specifically in energy device applications, viz., photovoltaics (PV), by utilizing its cost effectiveness and photolytic effectiveness. 2nd, as a polymer electrolyte and dye-sensitised solar cells (DSSCs) material by utilizing its capacity of gel formation. In our research described in this article, the underlying charge transfer mechanism for such responses was examined after crosslinking in the organic dyes extracted from the peel of jamun fruit with gum acacia.

Plasmonic Silver Nanoparticles Facilitate Electron Emission from Diamond upon Sun‐like Excitation

The development of a stable, non‐toxic material that emits electrons following absorption of visible light may have a major impact on the solar photocatalysis of difficult reactions such as CO$_2$ and N$_2$ reduction, as well as for targeted chemical transformations in general. Diamond is a good candidate, however it is a wide bandgap material requiring deep UV photons (λ < 227 nm) to promote electrons from the valence band into the conduction band. Embedding silver nanoparticles under the diamond surface allows the photoconductivity of the diamond in the spectral region of the surface plasmon resonance to be increased, while also leading to an enhancement of visible light photoemission. Considering the low intensity of the light sources used in this work and the spectral properties of the enhanced photoconductivity and photoemission a mechanism based on plasmonically enhanced photoconductivity which in turn allows surface states emptied by photoemission to be recharged thus leading to enhanced photoemission in the visible range is proposed.

Ultrawhite and ultrablack asymmetric coatings for radiative cooling and solar heating

Passive daytime radiative cooling, a zero-energy and zero‑carbon cooling technology, has significant potential to substantially reduce reliance on compression-based cooling systems, combat the urban heat island effect, and mitigate global warming. However, current radiative cooling materials either exhibit low efficiency or are susceptible to overcooling, resulting in cooling penalties on winter days. In this work, we designed and fabricated the ultrawhite and ultrablack asymmetric coatings. The top-layer, designed for efficient radiative cooling, consists of a porous polymethyl methacrylate and hollow silica microspheres composite. The underlayer, tailored for solar heating, is composed of a carbon nanotubes and carbon black composite. The cooling side with an exceptional solar reflectivity of 0.98 and a mid-infrared emissivity of 0.97 achieves a comparable daytime subambient cooling of 7.6 °C, with a theoretical net cooling power of 98.8 W/m2. Conversely, the heating side with a solar absorptivity of 0.96, a ultra-high visible light absorptivity of 0.985, and a mid-infrared emissivity of 0.97, results in a daytime above-ambient heating of 12.8 °C, corresponding to a theoretical net heating power of 745 W/m2. Promisingly, our ultrawhite and ultrablack asymmetric coatings hold the promise of addressing the long-standing challenge of all-season temperature regulation, offering significant potential for electricity savings and CO2 emission reduction.

Effect of Vacancy Defects on the Electronic Structure and Optical Properties of Bi4O5Br2: First-Principles Calculations

First-principles calculations based on density functional theory are employed to investigate the impact of vacancy defects on the optoelectronic properties of Bi4O5Br2. The results indicate that vacancy defects induce minimal lattice distortion in Bi4O5Br2 without compromising its structural stability. Oxygen or bromine vacancies are more likely to occur than bismuth vacancies. The introduction of a bismuth vacancy leads to n-type semiconductor behavior in the Bi4O5Br2 system, while the creation of an oxygen vacancy reduces the bandgap and enhances the light absorption capacity. Bi4O5Br2 with three coordinated oxygen vacancies exhibits a higher effective electron–hole pair mass ratio, which is advantageous for the efficient separation of electron–hole pairs. Bi4O5Br2 with three coordinated oxygen vacancies exhibits enhanced absorption and reflection coefficients in the visible-light region compared to other systems, indicating that oxygen vacancy defects significantly promote visible-light absorption and electron–hole separation. This research provides new theoretical insights for understanding and optimizing the performance of photocatalysts based on Bi4O5Br2.