Solids, Volume 6, Issue 3 (September 2025) – 24 articles

Dynamic behavior of coaxial axisymmetric planar cracks in the transversely isotropic magneto-electro-elastic (MEE) material in transient in-plane magneto-electro-mechanical loading is studied. Magneto-electrically impermeable as well as permeable cracks are assumed for crack surfaces. In the first step, considering prismatic and radial dynamic dislocations, electric and magnetic jumps are obtained through Laplace and Hankel transforms. These solutions are utilized to derive singular integral equations in the Laplace domain for the axisymmetric penny-shaped and annular cracks. Derived Cauchy singular type integral equations are solved to obtain the density of dislocation on the crack surfaces. Dislocation densities are utilized in computation of the dynamic stress intensity factors, electric displacement, and magnetic induction in the vicinity tips of crack tips. Finally, some numerical case studies of single and multiple cracks are presented. The effect of system parameters on the results is then discussed. Full article

Mg₂TiO₄:Mn⁴⁺ (MTO:Mn⁴⁺) red phosphor has important applications in areas such as red LEDs and forensic science, but the preparation of MTO:Mn⁴⁺ through the solid-state reaction method requires a high sintering temperature. Herein, MTO:Mn⁴⁺ red phosphor was synthesized using the solid-state reaction method with LiCl flux, and its crystallographic structure and photoluminescence properties were studied to determine the influence of experimental parameters like the amount of fluxing agent added and sintering temperature in producing a bright red phosphor suitable for LEDs. The experimental results showed that samples with added LiCl could form pure MTO after sintering at 950 °C, whereas those without LiCl still contained a mixture of MTO and MgTiO₃, even when sintered at 1400 °C. The optimal performance was achieved with a sample doped with 0.2 mol% Mn⁴⁺, synthesized using 50 wt% LiCl flux and sintered at 950 °C for 12 h. This sample exhibited a broad excitation band and a narrow red emission band peaking at 662 nm, confirming its excellent luminescence properties. Furthermore, a prototype red LED fabricated with a 377 nm chip and MTO:0.2% Mn⁴⁺ phosphor achieved photoelectric conversion efficiency of 78.5% at a 100 mA drive current, confirming its viability for high-performance red LED manufacturing. Full article

Gallium Nitride (GaN) is a wide-bandgap semiconductor that has revolutionized optoelectronic applications, enabling blue/white light-emitting devices and high-power electronics. Point defects in GaN strongly influence its optical and electronic properties, producing both beneficial and detrimental effects. This review provides a comprehensive update on the current understanding of point defects in GaN and their impact on photoluminescence (PL). Since our earlier review (Reshchikov and Morkoç, J. Appl. Phys. 2005, 97, 061301), substantial progress has been made in this field. PL bands associated with major intrinsic and extrinsic defects in GaN are now much better understood, and several defects in undoped GaN (arising from unintentional impurities or specific growth conditions) have been identified. Notably, the long-debated origin of the yellow luminescence band in GaN has been resolved, and the roles of Ga and N vacancies in the optical properties of GaN have been revised. Zero-phonon lines have been discovered for several defects. Key parameters, such as electron- and hole-capture coefficients, phonon energies, electron–phonon coupling strength, thermodynamic charge transition levels, and the presence of excited states, have been determined or refined. Despite these advances, several puzzles associated with PL remain unsolved, highlighting areas for future investigation. Full article

We theoretically studied the control of the extraction of anti-Stokes photoluminescence using photonic crystal (PhC) nanocavities. Our fabricated (erbium,oxygen)-codoped GaAs PhC nanocavity showed a positive feedback gain of heating through the excitation of the GaAs host, which suggests the possibility of higher laser-cooling efficiencies at lower temperatures in such systems. Based on this result, we constructed a theoretical framework of laser cooling in PhC nanocavities. The predicted laser cooling efficiency of a PhC nanocavity is six to eight times higher than that of the corresponding bulk system, and we predict that more than 24% can be achieved at 100 K using holmium-doped materials. Full article

An improved Mass–Spring Model (iMSM) is developed by adding central springs to the conventional Mass–Spring Models (MSMs) of tubular structures. This improvement is necessary to model fibers that have enough stiffness so that they do not collapse under transverse loading. Such is the case with many pulp fibers used in papermaking. Four different types of pulp fibers (Aspen CTMP, Aspen BCTMP, Birch BCTMP, and Spruce BKP) were simulated in the study. A geometric model and iMSM of a single fiber were developed, in which the topological structure of iMSM is explained in detail. The mass of mass points and the elastic coefficient of different springs in iMSM were calculated using axial tensile and torsional responses. A dynamic simulation of transverse bending of the fiber over a rigid cylinder and subjected to a transverse pressure was used to determine the effective elastic modulus for four different single fibers and compared to experimental values with an average relative error of 8.49%. The dynamic simulations were completed in 1.04–2.64 min for the four different paper fibers representing sufficient speeds to meet the needs of most real application scenarios. The acceptable accuracy and the fast simulation speed with the developed iMSM fiber model demonstrate the feasibility of the methodology in analyzing paper structures as well as similar fiber-based materials. Full article

As a vital transition metal species, cobalt ions (Co²⁺) play a critical role in industrial and medical fields. However, uncontrolled release into ecosystems via industrial effluents presents significant environmental risks. To address this, a prism-coupled surface plasmon resonance (SPR) sensor chip was developed which enables simultaneous high sensitivity, wide detection range, and rapid detection of Co²⁺ under ultra-low detection limit conditions. By depositing a 50 nm Au film and AuNPs on a glass substrate, and integrating carboxyl-functionalized carbon quantum dots (CQDs), the chip achieved the detection range of 10⁻²⁰ mol/L to 10⁻⁴ mol/L, and the response time was reduced from 21 min to 11 min under optimal electric field conditions (1.2 V, 0.15 mol/L electrolyte concentration). The sensor exhibits high selectivity, repeatability, and stability. It can be integrated with optofluidic technology to enable high-throughput microfluidic analysis, thereby facilitating further advancements in related research. Full article

Hydrogen generation has become a popular research subject in light of currently pressing issues, such as the rapidly increasing environmental pollution, the depleting fossil fuel reserves, and the looming energy crisis. Sustainable electrochemical water splitting is regarded as one of the most desirable methods for obtaining green hydrogen. Considering this state of affairs, the water splitting electrocatalytic activity of glassy carbon electrodes modified with birnessite-type K₂Mn₄O₈ and mixed-valence iron phosphate Fe₃(PO₃OH)₄(H₂O)₄ materials were evaluated in electrolyte solutions having different pH values. Both compounds were characterized by X-ray diffraction and FT-IR spectroscopy in order to analyze their phase purity and their structural features. The most catalytically active birnessite-type K₂Mn₄O₈-based electrode was manufactured using a catalyst ink containing only the electrocatalyst dispersed in ethanol and Nafion solution. In 0.1 M H₂SO₄, it exhibited an oxygen evolution reaction (OER) overpotential of 1.07 V and a hydrogen evolution reaction (HER) overpotential of 0.957 V. The Tafel slopes obtained in the OER and HER experiments were 0.180 and 0.142 V/dec, respectively. The most catalytically active mixed-valence iron phosphate Fe₃(PO₃OH)₄(H₂O)₄-based electrode was obtained with a catalyst ink containing the specified material mixed with carbon black and dispersed in ethanol and Nafion solution. In a strongly alkaline medium, it displayed a HER overpotential of 0.515 V and a Tafel slope value of 0.122 V/dec. The two electrocatalysts have not been previously investigated in this way, and the acquired data provide insights into their electrocatalytic activity and improve the scientific understanding of their properties and applicative potential. Full article

Despite notable advancements in lithium-ion battery (LIB) technology, growing industrialization, rising energy demands, and evolving consumer electronics continue to raise performance requirements. As the primary determinant of battery performance, cathode materials have become a central research focus. Among emerging candidates, iron-based fluorides show great promise due to their high theoretical specific capacities, elevated operating voltages, low cost (owing to abundant iron and fluorine), and structurally diverse crystalline forms such as pyrochlore and tungsten bronze types. These features make them strong contenders for next-generation high-energy, low-cost LIBs. This review highlights recent progress in iron-based fluoride cathode materials, with an emphasis on structural regulation and performance enhancement strategies. Using pyrochlore-type hydrated iron trifluoride (Fe₂F₅·H₂O), synthesized via ionic liquids like BmimBF₄, as a representative example, we discuss key methods for tuning physicochemical properties—such as electronic conductivity, ion diffusion, and structural stability—via doping, compositing, nanostructuring, and surface engineering. Advanced characterization tools (XRD, SEM/TEM, XPS, Raman, synchrotron radiation) and electrochemical analyses are used to reveal structure–property–performance relationships. Finally, we explore current challenges and future directions to guide the practical deployment of iron-based fluorides in LIBs. This review provides theoretical insights for designing high-performance, cost-effective cathode materials. Full article

This study investigates the influence of key heat treatment parameters on the microstructure and mechanical properties of the powder metallurgy tool steel Vanadis 60. A fractional factorial design of experiments was applied to evaluate the effects of austenitising temperature, quenching medium, tempering temperature, and number of tempering cycles on hardness, flexural strength, and microstructure, using detailed phase characterisation by X-ray diffraction. The results reveal two distinct processing routes tailored to different performance objectives. Maximum hardness was achieved by combining austenitisation at 1180 °C, rapid oil quenching, and tempering at 560 °C. These conditions enhance the solubility of carbon and other alloying elements, promote secondary hardening, and reduce retained austenite. Conversely, higher toughness and ductility were obtained by austenitising at 1020 °C, air cooling, and tempering at 560 °C. These parameters favour the formation of a bainitic microstructure, together with lower martensite tetragonality and minimal retained austenite. A statistically significant interaction was identified between the austenitising temperature and the number of tempering cycles; three temperings were sufficient to compensate for the lower hardness associated with reduced austenitising temperatures. The results provide a robust guidance for optimising thermal processing in highly alloyed tool steels, enabling the precise tailoring of microstructure and properties in accordance with specific mechanical service requirements. Full article

Due to its unique layered structure that facilitates ion intercalation and deintercalation, δ-MnO₂ has emerged as a promising cathode material for aqueous zinc-ion batteries (ZIBs). However, its structural collapse and Mn dissolution during prolonged cycling significantly limit its practical application. In this study, we demonstrate that metal ion doping, particularly with Fe³⁺, can effectively stabilize the δ-MnO₂ structure and enhance its electrochemical performance. Through a hydrothermal synthesis approach, δ-MnO₂ materials with varying Fe³⁺ doping ratios are prepared and systematically investigated. Among them, the sample with a Mn:Fe molar ratio of 20:1 exhibits the best performance, maintaining the layered δ-MnO₂ phase while significantly increasing Mn³⁺ content and promoting the formation of oxygen vacancies. At a current density of 0.5 A·g⁻¹, the iron-doped sample exhibited an initial specific capacity of 116.24 mAh·g⁻¹, with a capacity retention rate of 41.7% after 200 cycles. In contrast, the undoped δ-MnO₂ showed an initial specific capacity of only 85.15 mAh·g⁻¹, with a capacity retention rate of merely 19.9% after 200 cycles. The results suggest that Fe³⁺ doping not only suppresses Mn dissolution but also improves structural stability and Zn²⁺ transport kinetics. This work provides new insights into the development of durable Mn-based cathode materials for aqueous ZIBs. Full article

Aging studies of lithium-ion batteries are essential for understanding material degradation, which impacts performance and, consequently, battery lifespan. In this paper, we propose the use of electrochemical impedance spectroscopy, differential capacity analysis, and electrochemical noise measurements to evaluate the effects of different C-rates (2C, C/2, and C/20) on a cell. We study aging up to 800 charge/discharge cycles. We demonstrate that aging is associated with a linear increase in electrode resistance, which correlates with capacity fading. Additionally, noise measurements indicate a rise in noise levels at low frequencies following a ${1/f}^{\gamma }$ trend with $1<\gamma <2$. Full article

Shape memory alloys (SMAs) are known for their exceptional mechanical properties, particularly their superior wear resistance compared to conventional alloys with similar surface hardness. Rare earth oxides are often used as additives to further improve these characteristics. This study investigates the effects of different CeO₂ (cerium dioxide) concentrations (0.01 wt.%, 0.1 wt.%, 0.5 wt.%, and 1.0 wt.%) on the properties of CuAlMnFe alloys produced via powder metallurgy (PM). Various analyses were performed, including scanning electron microscopy (SEM), Energy Dispersive Spectroscopy (EDS), X-ray diffraction (XRD), as well as hardness, wear, and corrosion tests. The increase in wear rate is closely related to the formation of precipitates from CeO₂ addition. Improvements in wear resistance and hardness are attributed to the effects of grain refinement and solid solution strengthening due to CeO₂. Specifically, the wear rate increased from 1.5 × 10⁻³ mm³/(Nm) to 3.4 × 10⁻³ mm³/(Nm) with higher CeO₂ content. Additionally, the friction coefficient of the CuAlMnFe alloy was reduced with CeO₂ addition, indicating enhanced frictional properties. The optimal CeO₂ concentration of 0.5% was found to improve grain uniformity, resulting in better wear resistance. Incorporating CeO₂ particles into CuAlMnFe alloy enhances hardness and reduces wear rate when used in appropriate amounts. Additionally, it exhibits superior corrosion resistance, as evidenced by a positive shift in corrosion potential in Tafel measurements in solutions and a decrease in corrosion current density. The C0.5 specimen showed the highest corrosion potential (E_corr, −588 V) and the lowest corrosion current density (i_corr, 6.17 μA/cm²) during electrochemical corrosion in 3.5 wt.% NaCl solution. Full article

Ag₂Se has attracted significant attention as a promising alternative to Bi₂Te₃ for near-room-temperature thermoelectric (TE) applications. In this study, flexible Ag₂Se thin films were fabricated via magnetron sputtering under different sputtering power settings, followed by post-deposition annealing to optimize their TE properties. Structural and compositional analyses confirmed the successful synthesis of Ag₂Se films with high crystallinity. Additionally, tuning the sputtering power and annealing temperatures can effectively enhance the electrical conductivity, Seebeck coefficient, and overall power factor. A significant power factor of ~17.4 µW·cm⁻¹·K⁻² at 100 °C was achieved in the 30 W sputtering power and 300 °C annealing sample, pointing out the huge potential of Ag₂Se thin films as self-powered flexible devices. Full article

MXenes, a class of two-dimensional transition metal carbides and nitrides, emerged as a promising material for next-generation energy storage and corresponding applications due to their unique combination of high electrical conductivity, tunable surface chemistry, and lamellar structure. This review highlights recent advances in MXene-based composites, focusing on their integration into electrode architectures for the development of supercapacitors, batteries, and multifunctional devices, including triboelectric nanogenerators. It serves as a comprehensive overview of the multifunctional capabilities of MXene-based composites and their role in advancing efficient, flexible, and sustainable energy and sensing technologies, outlining how MXene-based systems are poised to redefine multifunctional energy platforms. Electrochemical performance optimization strategies are discussed by considering surface functionalization, interlayer engineering, scalable synthesis techniques, and integration with advanced electrolytes, with particular attention paid to the development of hybrid supercapacitors, triboelectric nanogenerators (TENGs), and wearable sensors. These applications are favored due to improved charge storage capability, mechanical properties, and the multifunctionality of MXenes. Despite these aspects, challenges related to long-term stability, sustainable large-scale production, and environmental degradation must still be addressed. Emerging approaches such as three-dimensional self-assembly and artificial intelligence-assisted design are identified as key challenges for overcoming these issues. Full article

Noncoplanar spin textures give rise not only to unusual magnetic structures but also to emergent electromagnetic responses stemming from scalar spin chirality, such as the topological Hall effect. In this study, we theoretically investigate nonreciprocal transport phenomena induced by noncoplanar magnetic orderings through microscopic model analyses. By focusing on meron–antimeron spin textures that exhibit local scalar spin chirality while maintaining vanishing global chirality, we demonstrate that the electronic band structure becomes asymmetrically modulated, which leads to the emergence of nonreciprocal transport. The present mechanism arises purely from the noncoplanar magnetic texture itself and requires neither net magnetization nor relativistic spin–orbit coupling. We further discuss the potential relevance of our findings to the compound Gd₂PdSi₃, which has been suggested to host a meron–antimeron crystal phase at low temperatures. Full article

Tungsten and tungsten alloys are widely used in important industrial fields due to their high density, hardness, melting point, and corrosion resistance. However, machining often leaves processing marks on their surface, significantly affecting the surface quality of precision components in industrial applications. Electrolytic polishing offers high efficiency, low workpiece wear, and simple processing. In this study, an electrolytic polishing method is adopted and a novel trisodium phosphate–sodium hydroxide electrolytic polishing electrolyte is developed to study the effects of temperature, voltage, polishing time, and solution composition on the surface roughness of a tungsten–nickel–iron alloy. The optimal voltage, temperature, and polishing time are determined to be 15 V, 55 °C, and 35 s, respectively, when the concentrations of trisodium phosphate and sodium hydroxide are 100 g·L⁻¹ and 6 g·L⁻¹. In addition, glycerol is introduced into the electrolyte as an additive. The calculated LUMO value of glycerol is −5.90 eV and the HOMO value is 0.40 eV. Moreover, electron enrichment in the hydroxyl region of glycerol can form an adsorption layer on the surface of the tungsten alloy, inhibit the formation of micro-pits, balance ion diffusion, and thus promote the formation of a smooth surface. At 100 mL·L⁻¹ of glycerol, the roughness of the tungsten–nickel–iron alloy decreases significantly from 1.134 μm to 0.582 μm. The electrochemical polishing mechanism of the tungsten alloy in a trisodium phosphate electrolyte is further investigated and explained according to viscous film theory. This study demonstrates that the trisodium phosphate–sodium hydroxide–glycerol electrolyte is suitable for electropolishing tungsten–nickel–iron alloys. Overall, the results support the application of tungsten–nickel–iron alloy in the electronics, medical, and atomic energy industries. Full article

Two-dimensional (2D) crystals which present unconventional stoichiometries on graphene surfaces in ambient conditions, such as Na₂Cl, Na₃Cl, and CaCl, have attracted significant attention in recent years due to their electronic structures and abnormal cation–anion ratios, which differ from those of conventional three-dimensional crystals. This unconventional crystallization is attributed to the cation–π interaction between ions and the π-conjugated system of the graphene surface. Consequently, their physical and chemical properties—including their electrical, optical, magnetic, and mechanical characteristics—often differ markedly from those of conventional crystals. This review summarizes the recent progress made in the fabrication and analysis of the structures, distinctive features, and applications of these 2D unconventional stoichiometry crystals on graphene surfaces in ambient conditions. Their special properties, including their piezoelectricity, metallicity, heterojunction, and room-temperature ferromagnetism, are given particularly close attention. Finally, some significant prospects and further developments in this exciting interdisciplinary field are proposed. Full article

Polylactic acid (PLA) fabrics exhibit significant sunlight reflectivity and high emissivity within the atmospheric window, making them suitable as the foundational material for this study. This research involves the modification of one side of the fabric with hydrophilic agents and titanium dioxide (TiO₂), while the opposite side is treated with MXene and subsequently coated with polydimethylsiloxane (PDMS) to inhibit oxidation of the MXene. Through these surface modifications, a thermal management fabric based on PLA was successfully developed, capable of passively regulating temperature in response to environmental conditions and user requirements. The study discusses the optimal concentrations of TiO₂ and MXene for the fabric, and characterizes and evaluates the functional surface of the PLA. Surface morphology analyses and tests indicate that the resulting functional PLA fabrics possess excellent ultraviolet (UV) resistance, favorable air permeability, high sunlight reflectivity on the TiO₂-treated side, and superior photothermal conversion capabilities on the MXene-treated side. Furthermore, photothermal effect tests conducted under a light intensity of 1000 W/m² reveal that the MXene-treated fabric exhibits a heating effect of approximately 25 °C, while the TiO₂-treated side demonstrates a cooling effect exceeding 5 °C. This study developed PLA functional fabrics with heating and cooling capabilities. Full article

This study employs molecular dynamics (MD) simulations to investigate the mechanical response and fracture behavior of penta-graphene, a novel two-dimensional carbon allotrope composed entirely of pentagonal rings with mixed sp²–sp³ hybridization and pronounced mechanical anisotropy. Atomistic simulations are carried out to evaluate the impact of structural defects on mechanical performance and to elucidate crack propagation mechanisms. The results reveal that void defects involving sp³-hybridized carbon atoms cause a more significant degradation in mechanical strength compared to those involving sp² atoms. During fracture, local atomic rearrangements and bond reconstructions lead to the formation of energetically favorable ring structures—such as hexagons and octagons—at the crack tip, promoting enhanced energy dissipation and fracture resistance. A central focus of this work is the evaluation of the critical stress intensity factor (SIF) under mixed-mode (I/II) loading conditions. The simulations demonstrate that the critical SIF is influenced by the loading phase angle, with pure mode I exhibiting a higher SIF than pure mode II. Notably, penta-graphene shows a critical SIF significantly higher than that of graphene, indicating exceptional fracture toughness that is rare among ultra-thin two-dimensional materials. This enhanced toughness is primarily attributed to penta-graphene’s capacity for substantial out-of-plane deformation prior to failure, which redistributes stress near the crack tip, delays crack initiation, and increases energy absorption. Additionally, the study examines crack growth paths as a function of loading phase angle, revealing that branching and kinking can occur even under pure mode I loading. Full article

The cements industry is increasingly under pressure to reduce carbon emissions while maintaining performance standards. Limestone calcined clay cement (LC³) presents a promising low-carbon alternative; however, its performance depends significantly on the type and reactivity of clay used. This study investigates the effect of three common low-grade clay minerals—kaolinite, montmorillonite, and illite—on the behavior of LC³ blends. The clays were thermally activated and characterized using X-ray diffraction (XRD), thermogravimetric analysis (TGA), X-ray fluorescence spectroscopy (XRF), and Blaine air permeability testing to evaluate their mineralogical composition, thermal behavior, chemical content, and fineness. Pozzolanic reactivity was assessed using the modified Chapelle test. Microstructural development was examined through scanning electron microscopy (SEM) of the hydrated specimens at 28 days. The results confirmed a strong correlation between clay reactivity and hydration performance. Kaolinite showed the highest reactivity and fineness, contributing to a dense microstructure with reduced portlandite and enhanced formation of calcium silicate hydrate. Montmorillonite demonstrated comparable strength and favorable hydration characteristics, while illite, though less reactive initially, showed acceptable long-term behavior. Although kaolinite delivered the best overall performance, its limited availability and higher cost suggest that montmorillonite and illite represent viable and cost-effective alternatives, particularly in regions where kaolinite is scarce. This study highlights the suitability of regionally available, low-grade clays for use in LC³ systems, supporting sustainable and economically viable cement production. Full article

Perovskite bionic eyes have emerged as highly promising candidates for photodetection applications to their wide-angle imaging capabilities, high external quantum efficiency(EQE), and low-cost fabrication and integration. Since their initial exploration in 2015, significant advancements have been achieved in this field, with their EQE reaching 27%. Nevertheless, intrinsic challenges such as the oxidation susceptibility of perovskites and difficulties in curved surface growth hinder their further development. Addressing these issues necessitates a comprehensive and systematic understanding of the preparation mechanisms for hemispherical perovskite, as well as the development of effective mitigation strategies. In this review, a review published provides a detailed overview of the research progress in hemispherical perovskite photodetectors, with a particular focus on the fundamental properties and fabrication pathways of hemispherical perovskites. Furthermore, various strategies to enhance the performance of hemispherical perovskite and overcome preparation challenges are thoroughly discussed. Finally, existing challenges and perspectives are presented to further advance the development of eco-friendly hemispherical perovskite. Full article

With a low surface recombination velocity, it is possible to increase the efficiency of solar cells as the thickness is decreased. A maximum appearing in the efficiency versus thickness curve is mostly due to the same trend in the short-circuit current versus thickness curve. The trend of the short-circuit current versus thickness curve will be clearly discussed based on the view of competition between generation and recombination rates near the rear surface. If surface passivation can be well introduced, the win-win situation for the material cost and efficiency can be achieved based on our results. Full article

Understanding how crystal structure influences electronic properties is crucial for discovering new functional materials. In this study, we utilized Kernel Principal Component Analysis (KPCA) to classify and analyze the Density of States (DOS) of transition metal sulfide (TMS) compounds, particularly copper-based sulfides. By mapping high-dimensional DOS data into a lower-dimensional space, we identify clusters corresponding to different crystal systems and detect outliers with significant deviations from their expected groups. These outliers exhibit unusual electronic configurations, suggesting potential applications in semiconductors, thermoelectric devices, and optoelectronic devices. Projected Density of States (PDOS) analysis further reveals how orbital hybridization governs the electronic structure of these materials, highlighting key differences between structurally similar compounds. Additionally, we analyze phase stability through inter-cluster distance measurements, identifying potential phase transformations between closely related structures. The implications for this work in terms of modifying chemistries and generalized DOS predictions are discussed. Full article

This study presents the first comprehensive theoretical investigation utilizing SCAPS-1D simulation to systematically evaluate eight hole transport materials for CsPbI₂Br perovskite solar cells under authentic indoor LED conditions (560 lux, 5700 K color temperature). Unlike previous studies employing simplified illumination assumptions, our work establishes fundamental design principles for indoor photovoltaics through rigorous material property correlations. The investigation explores the influence of layer thickness and defect concentration on performance to identify optimal parameters. Through detailed energy band alignment analysis, we demonstrate that CuI achieves superior performance (PCE: 23.66%) over materials with significantly higher mobility, revealing that optimal band alignment supersedes carrier mobility under low-light conditions. Analysis of HTL and absorber layer thickness, bulk defect concentration, interface defect density, and an HTL-free scenario showed that interface defect concentration and absorber layer parameters have greater influence than HTL thickness. Remarkably, ultra-thin HTL layers (0.04 μm) maintain >99% efficiency, offering substantial cost reduction potential for large-scale manufacturing. Under optimized conditions of a 0.87 μm absorber layer thickness, defect concentration of 10¹⁵ cm⁻³, interface defect concentration of 10⁹ cm⁻³, and CuI doping concentration of 10¹⁷ cm⁻³, PCE reached 28.57%, while the HTL-free structure achieved 17.6%. This study establishes new theoretical foundations for indoor photovoltaics, demonstrating that material selection criteria differ fundamentally from outdoor applications. Full article