Self-powered detection and near-infrared optical communication achieved with Bi₂Se₃/Si broadband photodetectors.

Accurate prediction of electronic band gaps from chemical composition alone remains a formidable challenge in materials informatics, with existing approaches often limited by reliance on internal validation or computational targets that inherit density functional theory's systematic errors. Here, we present a machine learning framework that achieves high accuracy in predicting experimental band gaps using only compositional features. Through rigorous Bayesian optimization and zero-overlap external validation, our XGBoost model attains a mean absolute error of 0.424 eV on 1885 completely unseen compounds, demonstrating robust generalization beyond its training distribution. Comprehensive learning curve analysis reveals remarkable data efficiency, with the model achieving useful performance (MAE < 0.5 eV) with only 1381 training samples and showing near-linear computational scaling. SHAP interpretability analysis confirms the model captures physically meaningful relationships, with valence electron configuration emerging as the dominant predictor, aligning with established band structure principles. This work establishes composition-based machine learning as a powerful tool for high-throughput materials screening, accelerating the discovery of functional materials for energy conversion and electronic applications. • Achieves 0.42 eV MAE for experimental band gap prediction from composition alone. • Demonstrates robust generalization via rigorous zero-overlap external validation. • Model shows high data efficiency, reaching useful accuracy with only ∼1400 samples. • SHAP analysis confirms physically meaningful, interpretable model decisions. • Enables millisecond, experimental-quality screening for novel materials discovery.

Transition from indirect to direct band gap in two-dimensional BP/SiC heterojunctions: A first-principles study

Effects of ply parameters on band gap behavior in lightweight periodically layered CFRP laminates

Various light sources-assisted photodegradation of Rhodamine B using magnetically separable and reusable MnFe2O4/Cdots synthesized utilizing Moringa oleifera leaf extract and watermelon peel.

A bilirubin-gold nanoconjugate photosensitizer for photothermal/photodynamic therapy of HeLa cells through glutathione depletion and ROS generation.

Pressure-induced bandgap engineering, optical and mechanical properties of chlorine-doped CsSnI3: A first-principles roadmap for high-efficiency solar cells

AI-driven bandgap engineering of Mg–Ca Co-doped HgS semiconductors: A hybrid ML–DL–DFT+U framework for next-generation solar energy materials

CuO/TiO₂ nanocomposites were synthesized using an economical drop-casting method and subsequently irradiated with high-energy C⁺ ions at fluence levels of 1 × 10¹⁴, 1 × 10¹⁵, 1 × 10¹⁶, and 1 × 10¹⁷ ions cm⁻². While ion irradiation of metal oxide materials is well established, the systematic investigation of C⁺ ion effects on the structural and optical properties of CuO/TiO₂ nanocomposites under these specific fluence conditions has been limited. This study therefore contributes new insight into how controlled C⁺ irradiation can tailor the behavior of this composite. These un-irradiated and irradiated nanocomposites were characterized using various techniques such as Energy Dispersive X-Ray Spectroscopy (EDX), Raman Spectroscopy, Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), Photoluminescence (PL) Spectroscopy and Diffuse Reflectance Spectroscopy (DRS) to analyze structural, morphological and optical properties of these nanocomposites. The Raman and EDX analysis confirmed the formation of pure CuO/TiO 2 nanocomposites. The SEM results represent the spherical morphology of these nanocomposites in aggregated form. PL spectra’s depicted the pure and C + ions irradiated nanocomposites were the same before and after C + irradiation in the Photoluminescence emission. DRS results indicated that band gap energy was decreased as the fluence rate of C + ions increased up to 1 × 10 17 ions cm -2 .

In the quest for advanced resistive memory devices, the rational design of π-conjugated small molecules is increasingly recognized as an effective approach to achieving high-performance, non-volatile data storage. Herein, we report the design and synthesis of a series of D-A-D' and D-π-A-π-D' type molecules featuring dibenzothiophene sulfone as the central acceptor, marking its debut application in organic resistive memory device applications. The molecules were unsymmetrically functionalized through the incorporation of different donor units such as tert- butylphenyl, triphenylamine, and methoxyphenyl units. Furthermore, the incorporation of acetylene bridges enhanced π-conjugation and facilitated intramolecular charge transfer. Photophysical and electrochemical studies revealed intramolecular charge-transfer characteristics and band gap values in the range of 3.0-3.8eV. All fabricated devices displayed non-volatile binary WORM memory behavior with ON/OFF ratios up to 104, low threshold voltages as low as -1.52V, and substantial stability over 100 cycles with retention time of 4000s. Notably, asymmetric compounds containing triphenylamine donor exhibited superior memory performance. Density functional theory studies further validated the proposed charge transfer and charge trapping mechanism. These results establish dibenzothiophene sulfone-based donor-acceptor systems as promising candidates for next-generation organic memory technologies.

During the operation of insulation equipment, arc discharge can induce the thermal decomposition of SF6, resulting in the formation of various sulfur-containing byproducts. Monitoring of these SF6 decomposition products (SDPs (SO2, H2S, SOF2, and SO2F2)) using gas sensors offers an effective approach for diagnosing the operational state of insulation systems. In this study, density functional theory (DFT) calculations were performed to systematically investigate the adsorption mechanisms and sensing properties of transition metal-doped F-diamane (TM/F-diamane, where TM = Rh, Ni, or Co) with respect to the four SDPs. The results indicate that TM doping markedly enhances the adsorption capability of F-diamane for SDPs. Specifically, Rh/F-diamane exhibits strong adsorption toward SO2 and H2S, while Ni/F-diamane further strengthens the interaction with SOF2. In contrast, Co/F-diamane displays robust chemisorption in all four SDPs. These findings are further validated by analyses of the electron density difference, density of states, and charge transfer. Furthermore, evaluations of the work function, band gap, and sensing response reveal that Rh/F-diamane is exclusively highly sensitive to SO2, whereas Ni- and Co-doped F-diamane show superior sensitivity to all SDPs. Finally, the relative energy and theoretical recovery times of each adsorption system at different temperatures and pressures are also discussed. The results suggest that Ni/F-diamane can serve as a reusable SO2F2 gas-sensing material at room temperature, while Co/F-diamane is suitable for high-temperature detection of H2S and SO2F2. Overall, this study provides a solid theoretical basis for the design and development of high-performance F-diamane-based gas sensors or scavengers for the SDPs.

Carbon nitride (CN) has been recognized as a promising photocatalyst for sustainable energy conversion and environmental remediation due to its moderate band gap (2.7-2.8 eV), facile synthesis, favorable band-edge positions, and high physicochemical stability. Despite numerous efforts in defect engineering, the development of CN-based photocatalysts still lacks unified design principles that correlate defect types and configurations with photocatalytic performance across different reactions. In addition to summarizing recent progress, this review emphasizes emerging design paradigms that elevate defect engineering from trial-and-error optimization to descriptor-driven and predictive strategies for next-generation CN-based photocatalysts. A comprehensive overview of defect-engineering strategies is put forward, including vacancy formation, cyano and amino modifications, as well as interstitial, substitutional, and anti-site defects, and how these structural modifications regulate the electronic structure and local coordination environment of CN is discussed. The influence of defects on key photocatalytic processes, light absorption, charge separation and transport, and surface redox reactions, is systematically analyzed, revealing how defect-induced electronic descriptors govern catalytic activity. Representative applications, such as hydrogen evolution, CO2 reduction, and organic pollutant degradation, are discussed to illustrate the structure-activity relationships. Insights into the advances and challenges of this promising metal-free photocatalyst are provided, along with approaches for further exploring the immense potential to develop efficient CN-based photocatalysts.

Two-dimensional (2D) organic-inorganic hybrid halide materials have garnered significant research attention due to their tunable structural features and versatile photophysical properties. However, the significant enhancement of photoluminescence (PL) performance by modulating the composition of inorganic frameworks has rarely been reported, despite great efforts. Herein, we have successfully prepared two novel 2D hybrid lead halide compounds by regulating the halogen cation, namely, (DFCBA)2PbX4 (1 and 2, DFCBA = 3,3-difluorocyclobutylamine, X = I and Br). Interestingly, a blue shift of PL with giant quantum yield enhancement ratio of ∼4900% in these homologs was observed from 1 to 2. Optical characterization reveals that their experimental band gap increases from 2.37 to 3.07 eV, which is consistent with the observed changes in PL emission. In addition, Compounds 1 and 2 crystallize in the polar Cc space group at room temperature, and both undergo temperature-induced reversible structural phase transitions, with transition temperatures of 331 and 336 K, respectively. These results demonstrate that the halogen modulation strategy can controllably tune the evolution of structure and optical properties in 2D organic-inorganic hybrid halides, highlighting the potential of these materials for applications in tunable optoelectronic devices.

Metal corrosion in marine environments poses a formidable challenge. Photogenerated cathodic protection technology harnesses solar energy and semiconductor materials to generate photoelectrons for metal protection, offering broad application prospects. However, it currently suffers from limitations such as low photoelectric conversion efficiency, poor photoanode stability, and the inability to provide protection in the dark. Here, a BiVO4/MoS2/Bi2S3 composite was successfully synthesized and utilized to construct highly efficient photocathodic protection coatings. BiVO4/MoS2/Bi2S3 exhibited a band gap of 1.138 eV (a 2.5 eV band gap for BiVO4), the lowest open-circuit potential of 0.53 V vs AgCl/Cl, and a maximum photocurrent density of 128 μA·cm-2 (approximately 35 times that of pure BiVO4) because the p-n heterojunction structure formed by the BiVO4/MoS2/Bi2S3 composite effectively reduces electron-hole recombination rates. Furthermore, the BiVO4/MoS2/Bi2S3 composite displayed outstanding energy storage properties, sustaining electron supply for hours after light exposure had ceased and enabling efficient photogenerated cathodic protection in dark environments. Notably, the epoxy composite coating incorporating 1 wt % BiVO4/MoS2/Bi2S3 (1% BiVO4/MoS2/Bi2S3/EP) demonstrated the superior corrosion resistance stability. After 40 days of immersion in a 3.5 wt % NaCl solution, the impedance modulus at 0.01 Hz (|Z|0.01Hz) decreased by only 1 order of magnitude. This work provides an innovative strategy for addressing marine corrosion challenges by introducing an energy-storable BiVO4/MoS2/Bi2S3 composite into epoxy resin coatings.

Perovskite-based photoelectrodes have a high light absorption coefficient, long carrier diffusion length, and adjustable band gap, making them a hotspot in the field of green hydrogen production. By optimizing the behavior of photogenerated carriers and the kinetics of interfacial reactions, we form a complementary mechanism, which can significantly enhance the overall performance. Using rubidium fluoride (RbF) to enhance electron mobility and carrier lifetime and octylammonium iodide (OAI) to suppress carrier recombination at the hole transport layer (HTL)/perovskite (PVK) interface and on the hydrophobic perovskite surface can improve the intrinsic recombination losses. The average photogenerated carrier lifetime has been increased from 126 to 238 ns. Moreover, the effective passivation of defects in target perovskite solar cells (PSCs) leads to a reduction in defect density. Depositing a NiFe catalyst to promote the transfer of charges to the electrolyte can improve the interface's reaction losses. During the oxygen evolution reaction, the overpotential is 220 mV at a current density of 10 mA cm-2. Subsequent encapsulation and integration of the catalyst with the PSCs enable dual strategies for carrier management and interfacial catalysis, synergistically enhancing the water-splitting performance. Finally, a system with parallel illumination of perovskite photoanodes and photocathodes achieves an unassisted solar-to-hydrogen (STH) efficiency of 13.7%. This work provides an important strategy for controlling the photogenerated carrier loss in photoelectrodes that can effectively enhance the STH efficiency of the photoelectrodes.

Germanate-based compounds are emerging as highly appealing candidates for nonlinear optical (NLO) applications due to their favorable electronic configurations, robust structural frameworks, and wide optical transparency. However, germanate NLO crystals with a short ultraviolet (UV) cutoff edge and high second-harmonic generation (SHG) response are urgently demanded. Here, a new noncentrosymmetric rare-earth germanate, K3YGe3O9 (KYGO), was successfully prepared via the spontaneous crystallization technique. KYGO crystallizes in the triclinic P1 space group and features a three-dimensional framework constructed from corner-sharing [GeO4] tetrahedra and [YO6] octahedra, with K+ cations filling the interstitial channels to ensure charge balance and structural stability. KYGO possesses a remarkably short UV absorption edge at 210 nm, corresponding to a substantial band gap of 5.36 eV, and exhibits a broad transparency window extending into the mid-infrared region. Thermal analysis reveals a negligible mass loss of up to 1400 °C and an endothermic peak at 1225 °C, indicative of a superior thermal stability. KYGO displays phase-matching behavior and a strong SHG response of 1.1 × KDP under 1064 nm laser irradiation. First-principles calculations further elucidate that the NLO activity predominantly originates from the cooperative electronic distortions of [GeO4] tetrahedra and slightly distorted [YO6] octahedra. These findings highlight KYGO as a promising candidate for NLO applications and offer a potential avenue for fabricating short-wavelength germanate NLO materials.

Electrocatalytic CO2 reduction (eCO2R) to high-value multicarbon (C2+) hydrocarbons such as ethylene and acetamide via C-C/N coupling is an attractive and effective technique for achieving zero carbon emissions and advancing renewable energy. Recent studies report the use of engineered microenvironments formed via imidazolium salts (ionic liquids) to establish an electric double-layer (EDL) interfacial Helmholtz layer at the Cu-based catalyst interface. However, monometallic Cu catalysts exhibit low activity and poor Faradaic efficiency (selectivity) for hydrocarbon products, limiting their commercial application. Herein, we demonstrated targeted delivery of CuAg nanoparticles (NPs) and Ag single atoms (SA) tandem on the Cu(111) facet. The improved chemical properties of bimetallic nanocrystals arise from the synergistic interaction between Cu and Ag metals, enabling this tandem catalyst system (with Ag active sites) to catalyze CO2 to CO and subsequently convert CO into (C2+) hydrocarbon intermediates via C-C coupling on Cu sites. Furthermore, the reduction of CO2 to CCO on Cu sites and subsequent conversion to acetamide via C-N coupling between CCO and NH3 on Ag sites are achieved. Our results suggest that C-C couplings between *CO and *CO or *CH and *CH are the most favorable for the formation of ethylene. Specifically, 1-butyl-3-methylimidazolium tetrafluoroborate (B2195) and 1-butyl-3-methylimidazolium hexafluorophosphate (B2320) salts decrease the maximum limiting potential (Umax(η)) to -0.84 and -1.00 V, respectively, positioning them as promising ionic liquids for eCO2R. To understand EDL effects in eCO2R at the molecular scale, we employed ab initio molecular dynamics simulation, focusing on hydrogen-bond networks and cation effects through a multiscale approach. Furthermore, this design strategy incorporated regression machine learning (ML) using the extreme gradient boosting regression model and the sure independence screening and sparsifying operator approach to identify key features influencing the target property Umax(η) serving as the ML input data. Results show that the coupling energy (Ecplg) and the average deviation in ground-state band gaps of constituent elements (AvgDev_GSgap) are the most important features for both ethylene and acetamide synthesis, with B2195 and B2320 imidazolium salts efficiently activating CO2 and driving electroreduction to ethylene with optimized Umax(η).

ABSTRACT The Mn0.25Fe2.75O4/ZnO/PVP/PANI has been successfully synthesized using the sol-gel and spin-coating methods to investigate the effect of ZnO concentration on the optoelectronic performance. The XRD characterization results showed diffraction patterns indicating the cubic spinel structure of Fe₃O₄ and the hexagonal structure of ZnO. SEM characterization reveals a solid surface morphology with particle sizes ranging from 40 to 90 nm. Results of UV–Vis analysis showed that the composite’s band gap energy ranged from 3.57 to 3.64 eV, indicating its ability to absorb UV light. Photoresponse measurements showed that the MZPP 0.5 sample exhibited the highest photoresponse among the investigated compositions, with a ΔV value of 0.2139 nV, a sensitivity of 73.16, and relatively fast rise and fall times of 1.25 and 2.8 seconds, respectively. These results demonstrate the potential of the Mn0.25Fe2.75O4/ZnO/PVP/PANI composite thin films as active materials for future UV photodetector development.

We introduce CG-Vec, a crystal graph-to-vector framework that replaces iterative message passing with compact, interpretable descriptors coupled to conventional machine learning. Across diverse datasets, CG-Vec matches the accuracy of deep graph networks on large datasets but substantially outperforms them in data-scarce regimes. The advantage is most pronounced for magnetic properties, where existing approaches have struggled: CG-Vec delivers reliable predictions of magnetization in both ferromagnetic and ferrimagnetic systems and of Curie temperature. Beyond magnetism, CG-Vec performs competitively for formation energy and band gap, demonstrating broad applicability. These results establish vectorized representations as a practical and scalable alternative to deep architectures, enabling efficient and interpretable modeling of complex material properties.

The emerging chemodynamic therapy (CDT), which leverages tumour microenvironment (TME)-specific conversion of H₂O₂ into cytotoxic reactive oxygen species (ROS), suffers from limited efficacy due to low-level endogenous H₂O₂, inefficient ROS generation, and oxidative stress adaptation. Herein, we develop self-reporting CuFe nanodetonators (CuFe NCs) as 'nanocluster bomb' to integrate multi-pathway therapeutics for enhanced cancer treatment. Such NCs encapsulate oxygen-vacancy-mediated bandgap engineered CuFe peroxides within TME-responsive shells, which triggers controllable release of peroxides into the tumour cells, enabling high-level endogenous H₂O₂. ROS generation is then amplified through the robust and sustained Cu-Fe dual redox cycling and laser-assisted photothermal effect. CuFe NCs enable trimodal therapy and significantly enhance therapeutic efficacy by 198.8%. Moreover, integrated with dihydrorhodamine 123 (DHR123) as a fluorescence self-reporter, the system allows dynamic intracellular ROS monitoring and precise activation of PTT/PDT. In vitro MDA-MB-468 cells and in vivo BALB/c nude mice validations demonstrate that CuFe NCs potentiate anticancer outcomes through downregulation of Fe-S cluster proteins, upregulation of iron metabolism proteins, and elevated ACSL4 protein levels. This study presents a multivalent dual metal ion-mediated bandgap engineering approach to amplify CDT efficacy and highlights the multi-mechanistic potential of CuFe-based nanotherapeutics.