{"title":"Ab Initio investigation of the structural, mechanical, electronic, optical, and thermoelectric properties of novel A2NaAsBr6 (A = Rb, Cs) halide double perovskites for optoelectronic and thermoelectric applications","authors":"Houda Mansour, Messaoud Caid, Habib Rached, Djamel Rached, Mohamed Hichem Elahmar, Youcef Rached","doi":"10.1007/s11082-026-09148-w","DOIUrl":"10.1007/s11082-026-09148-w","url":null,"abstract":"<div><p>In this study, the double perovskites A<sub>2</sub>NaAsBr<sub>6</sub> (A = Rb, Cs) were investigated using density functional theory (DFT). The electronic structure was examined using both the generalized gradient approximation (GGA) and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential to improve the accuracy of the calculated band gaps. The calculated elastic properties confirm the mechanical stability and ductile behavior of both compounds. Band structure calculations reveal indirect band gaps (W–L) of 2.08 eV for Rb<sub>2</sub>NaAsBr<sub>6</sub> and 2.45 eV for Cs<sub>2</sub>NaAsBr<sub>6</sub> within GGA, which increase to 2.86 eV and 3.07 eV, respectively, when using the TB-mBJ potential. Optical investigations, including the dielectric function, absorption coefficient, reflectivity, and refractive index, indicate their potential for near-UV/UV optoelectronic and photodetection applications. Moreover, the electronic transport calculations indicate favorable Seebeck coefficients and power factors, with an electronic contribution to the thermoelectric figure of merit (<i>ZT</i><sub><i>e</i></sub>) approaching unity under the adopted CRTA and <i>κ</i><sub><i>l</i></sub> = 0 approximation. Since the lattice thermal conductivity (<i>κ</i><sub><i>l</i></sub>) is not included in the present calculations, the actual total <i>ZT</i> may be substantially lower than the calculated <i>ZT</i><sub><i>e</i></sub>. These results indicate favorable electronic transport characteristics of A<sub>2</sub>NaAsBr<sub>6</sub> (A = Rb, Cs), while further assessment of their overall thermoelectric performance requires the evaluation of <i>κ</i><sub><i>l</i></sub>.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Plasma‑assisted surface engineering of nanostructured TiO2/PbS quantum dot heterojunction solar cells with Cd‑based surface passivation","authors":"Zeynab Kiamehr","doi":"10.1007/s11082-026-09147-x","DOIUrl":"10.1007/s11082-026-09147-x","url":null,"abstract":"<div><p>Colloidal lead sulfide (PbS) quantum dot (QD) solar cells offer strong near-infrared light harvesting capabilities; however, their performance is often limited by inefficient charge transport and severe interfacial recombination. In this work, these challenges are addressed through an integrated device design combining hydrothermally grown rutile TiO<sub>2</sub> nanorod arrays, PbS QDs with Cd-based surface passivation, and mild atmospheric-pressure argon plasma surface engineering. The vertically aligned TiO<sub>2</sub> nanorods serve as efficient electron-transporting scaffolds, with their geometry controlled by the hydrothermal growth duration, providing continuous carrier extraction pathways and a high interfacial contact area. The Cd-based passivation, introduced via a post-synthetic cation exchange protocol, is employed to suppress surface defects and improve environmental stability. As a key innovation, a low-power atmospheric plasma treatment is utilized to precisely tailor the surface chemistry and interfacial energetics of the QD films at room temperature without inducing structural degradation. Structural and spectroscopic characterizations support the successful formation of the TiO<sub>2</sub>/PbS hybrid architecture, although the ultra-small crystallite size and thin loading of the QD layer yield no distinct PbS diffraction peaks in XRD, and direct particle size distributions remain unverified in the absence of TEM/HRTEM imaging. Device-level characterization demonstrates that the plasma-treated TiO<sub>2</sub>/PbS QD heterojunction solar cell achieves an initial power conversion efficiency (PCE) of approximately 10.8%, representing a notable improvement over the 9.6% obtained for the pristine control device. Furthermore, the plasma-treated device exhibits enhanced ambient stability, retaining approximately 80.5% of its initial performance (from 10.8% to 8.7%) over an 11-day testing period, compared to a 72.9% retention (from 9.6% to 7.0%) for the pristine device. This performance enhancement is corroborated by electroluminescence analysis showing significant quenching of radiative recombination, indicating more efficient charge separation and extraction at the heterojunction interface. This work highlights room-temperature plasma-assisted surface engineering as an effective and scalable strategy to overcome transport and interfacial limitations in near-infrared quantum dot solar cells.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986694","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mengting Yang, Qingmin Liu, Shanglin Hou, Caijian Xie, Gang Wu, Zuyong Yan
{"title":"Design of a gold-nanowire embedded ZBLAN PCF-SPR for ultra-low refractive index sensing","authors":"Mengting Yang, Qingmin Liu, Shanglin Hou, Caijian Xie, Gang Wu, Zuyong Yan","doi":"10.1007/s11082-026-09158-8","DOIUrl":"10.1007/s11082-026-09158-8","url":null,"abstract":"<div><p>An advanced ZBLAN photonic crystal fiber utilizing surface plasmon resonance (SPR) sensor based on (PCF) for sensing ultra-low refractive index is theoretically investigated in this paper. The structural parameters were optimized by the finite element method. The results demonstrate that this sensor can detect variations of the refractive index ranging from 1.00 to 1.15, which is as low as the air refractive index at wavelength range of 665 nm to 1137 nm. The proposed sensor exhibits maximum wavelength sensitivity of 10,800 nm/RIU and maximum amplitude sensitivity of 229.71 RIU<sup>−1</sup>. The sensor ensures excellent detection accuracy featuring a minimal wavelength resolution of 9.26 × 10<sup>−6</sup> RIU. Additionally, the sensor provides a significant figure of merit of approximately 104.21 RIU<sup>−1</sup>. This refractive index sensor is a promising candidate for broad application prospects in fields such as chemical sensing, biomedical detection, and environmental monitoring.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148987076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"GaAs solar cell with hole-transport-layer-free architecture and hollow graphene nanotube front contacts: a mechanism-resolved optical assessment","authors":"Najmedin Shahverdi, Reza Talebzadeh","doi":"10.1007/s11082-026-09133-3","DOIUrl":"10.1007/s11082-026-09133-3","url":null,"abstract":"<div><p>This study evaluates a hole-transport-layer-free GaAs photovoltaic architecture employing a periodic hollow graphene nanotube (HGN) front-contact concept, focusing on optical mechanism and model validity rather than record efficiency. MATLAB was used for equation-based grating/Rayleigh screening; Ansys Lumerical FDTD for HGN-specific full-wave power accounting, graphene-loss controls, diffraction-order analysis, and surface-mode tests; and Silvaco ATLAS for an independently audited planar semiconductor-transport reference. The screened optical geometry uses a 250 nm period and a 40 × 30 nm HGN envelope. Kubo-based anisotropic equivalent-shell calculations with numerical shell thicknesses of 2–4 nm show maximum power-closure errors near 0.36%. Under matched optical conditions, the ideal electrode-free planar reference gives Jsc, opt = 20.0003 mA cm<sup>−2</sup>, whereas the HGN case gives 19.9390 mA cm<sup>−2</sup> (− 0.3068%). At 462.08 nm, suppressing graphene dissipation nearly recovers the planar useful absorption, indicating that carbon loss dominates the residual penalty. A distinct angular redistribution occurs near the + 1 Rayleigh transition at 704 nm and θs ≈ 10.456°, but the useful-absorption differential remains negative. Broadband phase, confinement, harmonic, and Kubo-momentum tests do not support a strong graphene surface-plasmon polariton in the GaAs solar band. The audited planar ATLAS baseline yields Jsc = 16.729 mA cm<sup>−2</sup>, Voc = 0.6908 V, FF = 82.67%, and PCE = 9.55%. The HGN architecture is therefore interpreted as a low-shading front-contact/light-management concept that requires future comparison with realistic metal-grid contacts and multidimensional electrical transport.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148987075","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Broadband graphene anchored perturbed Koch fractal metamaterial absorber for THz applications","authors":"Sayani Bindai, Abhik Gorai, Sapana Ranwa, Rowdra Ghatak","doi":"10.1007/s11082-026-09141-3","DOIUrl":"10.1007/s11082-026-09141-3","url":null,"abstract":"<div><p>In this paper, a broadband graphene augmented perturbed Koch fractal patterned terahertz metamaterial absorber (MMA) is proposed. The designed metamaterial absorber structure comprises of a top patterned graphene layer over a polytetrafluoroethylene (PTFE) dielectric substrate with a thin gold (Au) bottom layer. The evolved perturbed Koch fractal-patterned graphene exhibits wideband absorption. The detailed evolution of the Koch fractal-patterned graphene absorber has been studied. The tunability of the THz-wideband absorption spectrum can be achieved by varying the Fermi potential of the designed Koch fractal graphene absorber. The absorption spectrum of the Koch fractal absorber has been studied and optimized as a function of polarization (TE, TM), incident angle, relaxation time. The designed absorber demonstrates similar behaviour under TE and TM polarization, indicating polarization insensitivity. The designed Koch fractal absorber exhibits a broadband absorption above 90% in the frequency range of 1.37 THz to 3.40 THz with a bandwidth of 2.03 THz, at a Fermi level (<i>E</i><sub><i>f</i></sub>) of 1.0 eV. The interference theory model has been invoked to model the absorption mechanism, which closely follows the result obtained from numerical simulation. The exhibited characteristics demonstrate its potential application in THz sensor and wideband signal attenuation applications.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ruchi Bhati, Neeraj Panwar, Manmohan Singh Shishodia, Anil K. Malik
{"title":"Compact dual-resonator terahertz metasurface exhibiting plasmon-induced transparency and slow-light response","authors":"Ruchi Bhati, Neeraj Panwar, Manmohan Singh Shishodia, Anil K. Malik","doi":"10.1007/s11082-026-09139-x","DOIUrl":"10.1007/s11082-026-09139-x","url":null,"abstract":"<div><p>A compact terahertz (THz) metasurface exhibiting plasmon-induced transparency (PIT) based on bright–quasi–dark mode coupling is proposed and numerically investigated. The metasurface comprises a dual split square ring resonator (DSSRR) coupled with a closed square ring resonator (CSRR), where strong near-field coupling produces a pronounced transparency window centered at 0.78 THz. Modulation of the PIT response is achieved by varying the coupling distance between the resonators, providing efficient control of the transmission characteristics without the need for active materials or external biasing. To provide physical insight into the resonant behavior, an equivalent circuit model is developed and validated against full-wave electromagnetic simulations. The PIT mechanism is further elucidated through electric-field and surface-current distributions. Furthermore, the phase response and group-delay characteristics are investigated to evaluate the slow-light performance of the proposed metasurface. A group delay of approximately 3.24ps is obtained at the PIT transparency peak, confirming the slow-light characteristics of the proposed metasurface. The proposed metasurface combines a compact geometry, passive tunability, and slow-light characteristics, making it a promising candidate for terahertz filtering, sensing, and integrated photonic devices.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Tuning the optoelectronic properties of MASnI3 perovskite via Br and Cl doping and Br/Cl co-doping: a first principles DFT study","authors":"Abdelmounaim Laassouli, Abdelhafid Najim, Lhouceine Moulaoui, Anass Bakour, Omar Bajjou","doi":"10.1007/s11082-026-09156-w","DOIUrl":"10.1007/s11082-026-09156-w","url":null,"abstract":"<div><p>Lead-free tin-based halide perovskites are promising light-absorbing materials for photovoltaic and optoelectronic applications, but their electronic structures and optical responses require further optimization. Using first-principles density functional theory (DFT) calculations performed with the CASTEP code, employing the GGA-PBE exchange-correlation functional, on-the-fly generated ultrasoft pseudopotentials, a 550 eV plane-wave cutoff, and a 2 × 4 × 2 Gamma-centered Monkhorst-Pack k-point mesh, this work systematically investigates the effect of Br and Cl substitution on the electronic and optical properties of CH<sub>3</sub>NH<sub>3</sub>SnI<sub>3</sub> (MASnI<sub>3</sub>). Pristine, Br-doped, Cl-doped, and Br/Cl co-doped MASnI<sub>3</sub> are found to exhibit direct band gaps of 1.055, 0.675, 0.714, and 0.722 eV, respectively. The total and partial densities of states show that substitution of I by Br and Cl redistributes the electronic states and modifies the orbital contributions near the band edges. Br and Cl incorporation also shifts the principal optical response toward longer wavelengths, reduces the ultraviolet response, and enhances absorption in the visible region, with consistent changes observed in the dielectric function, complex refractive index, optical conductivity, and energy-loss function. These results indicate that Br and Cl substitution is an effective strategy for tuning the optoelectronic properties of MASnI<sub>3</sub>, supporting its further evaluation as a lead-free absorber material for photovoltaic and photodetector applications.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986282","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Synthesis and TD-DFT investigation on optoelectronic properties of bis-boron/nitrogen-doped azaullazines as organic light-emitting diodes (OLEDs)","authors":"Nosrat Madadi Mahani, Fatemeh Mostaghni","doi":"10.1007/s11082-026-09151-1","DOIUrl":"10.1007/s11082-026-09151-1","url":null,"abstract":"<div><p>This study explores the synthesis and the optoelectronic, electrochemical, and charge transport properties of dual Boron/Nitrogen-doped azaullazine (ZAU) derivatives using time dependent-density functional theory (TD-DFT). These derivatives are being developed for next-generation organic electronics. Quantum chemical simulations indicate that this change lowers LUMO level, reducing the electronic bandgap from 4.42 eV in ZAU1 to 4.05 eV in ZAU3. While HOMO remains in the central rigid core for both molecules, ZAU3’s LUMO shifts to the ester arms, significantly altering the spatial structure. This reduces the electron exchange integral, establishing conditions for a small singlet-triplet energy gap in thermally activated delayed fluorescence (TADF) host architectures. However, this change decreases the vertical transition probability (f = 0.0653; LHE = 14.0%) compared to ZAU1 (f = 0.1095; LHE = 22.3%). Analysis using Marcus electron-transfer theory shows that ZAU3 achieves better charge-transport kinetics in the solid-state, with low hole and electron reorganization energies by limiting structural relaxation. Moreover, ester functionalization alters the adiabatic ionization potential (IP<sub>a</sub> = 5.86 eV) and electron affinity (EA<sub>a</sub> = 1.79 eV), reducing interfacial injection barriers. Molecular electrostatic potential (MEP) surfaces reveal a substantial increase in ZAU3’s permanent dipole moment (3.87 D vs. 1.62 D for ZAU1). Additionally, 2D Reduced Density Gradient (RDG) and Non-Covalent Interaction (NCI) plots verify that the extended molecular structures are stabilized by widespread weak van der Waals interactions. This intricate balance between spatial orbital separation and internal reorganization is crucial, positioning ZAU1 as ideal for emissive layers or light harvesting. At the same time, ZAU3 is suitable as a high-mobility charge-transport matrix or ambipolar interlayer and a potential TADF host. This research provides valuable insights into the design principles of heteroatom-doped luminescent materials and makes a significant contribution to the development of OLED materials.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148985382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Engineering-limited quantum advantage: a cross-platform review of squeezed light from precision metrology to biomedical imaging","authors":"Tariq Shamim Khwaja, Hyunmin Kim","doi":"10.1007/s11082-026-09084-9","DOIUrl":"10.1007/s11082-026-09084-9","url":null,"abstract":"<div><p>The generation of squeezed states of light has evolved from a foundational quantum optics experiment into a critical enabling technology for precision measurement across vastly different physical platforms. By redistributing quantum uncertainty between conjugate quadratures, squeezed light enables measurements beyond the standard quantum limit (SQL), offering tangible advantages in gravitational wave detection, atomic systems, and quantum-enhanced imaging. This review traces the technological and conceptual evolution of squeezed light generation across these domains, highlighting the distinct physical constraints and the solutions that have arisen in each implementation. While the nonlinear mechanisms—four-wave mixing in atomic vapors and parametric down-conversion in <span>(chi ^{(2)})</span> crystals—differ in detail, a unifying theme emerges: the ultimate performance of squeezed light systems is not limited by the nonlinear process itself, but by engineering constraints such as optical loss, phase instability, backscatter, and most critically, spatial mode matching. Through an examination of developments in gravitational wave observatories, atomic vapor systems, and biomedical quantum imaging, we identify common technical bottlenecks that determine real-world quantum advantage. We argue that future advances in squeezed light performance will rely less on stronger nonlinearities and more on precision optical engineering, stability control, and system-level integration.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148985384","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Muhammad Abaid Ullah, Muhammad Rizwan, Khalid Nadeem Riaz, Muhammad Hasnain Jameel, Faisal Alresheedi, Hafiz Farooq Alam
{"title":"Photocatalytic harvesting in Mo-modified KMgO3 for efficient H2 evolution and CO2 photoreduction: a DFT insight","authors":"Muhammad Abaid Ullah, Muhammad Rizwan, Khalid Nadeem Riaz, Muhammad Hasnain Jameel, Faisal Alresheedi, Hafiz Farooq Alam","doi":"10.1007/s11082-026-09149-9","DOIUrl":"10.1007/s11082-026-09149-9","url":null,"abstract":"<div><p>To maximize the solar-to-hydrogen fuel conversion efficiency, a visible-light-active photocatalyst is essential. A density functional theory (DFT) study was performed on molybdenum (Mo) substituted KMgO<sub>3</sub> to satisfy the basic need for a solar-driven catalyst. KMgO<sub>3</sub> has an ultrawide bandgap, and this restricts visible light absorption. The incorporation of Mo at the Mg-site via orbital hybridization (Mo-4d/O-2p) improves the optoelectronic properties, narrows the band gap, and dramatically enhances the visible-spectrum capture. The variations of KMg<sub>1−x</sub>Mo<sub>x</sub>O<sub>3</sub> (x = 0.25, 0.5) blended with Mo/Mg exhibit excellent thermodynamic and mechanical stability, as indicated by the results of formation enthalpy calculations and the Born’s conditions assessment. By adding Mo atoms to the lattice sites, the rigidity and flexural capacity are balanced with high ductility and anisotropy, which are critical to the durability of the photocatalyst. The band-edge positions are quite compatible for H<sup>+</sup>/H<sub>2</sub> and O<sub>2</sub>/H<sub>2</sub>O for overall water splitting. The two Mo-modified materials also exhibit suitable conduction-band positions for thermodynamically feasible CO<sub>2</sub> reduction, indicating potential bifunctionality for water splitting and CO<sub>2</sub> conversion under appropriate and separately optimized reaction conditions. Moreover, intense dielectric polarization, high absorption capacity, and low reflection are strongly associated with high photon-electron coupling. The best composition (KMg<sub>0.75</sub>Mo<sub>0.25</sub>O<sub>3</sub>) showed better optical activation, electronic conductivity, and structural flexibility. This research is a promising start toward developing efficient, low-cost solar-driven photocatalysts for water splitting and CO<sub>2</sub> reduction.</p></div>","PeriodicalId":720,"journal":{"name":"Optical and Quantum Electronics","volume":"58 11","pages":""},"PeriodicalIF":4.0,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148986157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}