Journal of Physics and Chemistry of Solids最新文献

{"title":"Strain-driven electronic and thermoelectric modulation in Cs2CuMoX6 (X = Cl, Br) halide double perovskites","authors":"Ghulam M. Mustafa ,&nbsp;Samia Shahzadi ,&nbsp;Huda A. Alburaih ,&nbsp;Muhammad Furqan ,&nbsp;N.A. Noor ,&nbsp;A. Laref ,&nbsp;Sohail Mumtaz","doi":"10.1016/j.jpcs.2025.113007","DOIUrl":"10.1016/j.jpcs.2025.113007","url":null,"abstract":"<div><div>Halide-based double perovskites under biaxial strain propose a profound insight into their electronic and magnetic characteristics and emerge as a potential aspirant for spintronic applications. In this examination, the structural, electronic, magnetic, optoelectronic, and thermoelectric characteristics of Cs₂CuMo (Cl/Br)₆ have been studied under biaxial strain by employing the WIEN2k software. The lattice constant value has been enhanced from 10.01 to 10.53 Å by substituting Cl with Br for an optimized FCC lattice. Their thermodynamic stability is affirmed by the computed values of enthalpy of formation i.e., −1.46 eV for Cs₂CuMoCl₆ and -1.33 eV for Cs₂CuMoBr₆. The bandgap value is noticed as 0.94 and 0.32 eV for Cs₂CuMoCl₆ and Cs₂CuMoBr_6, respectively, when calculated using GGA, and this bandgap increased to 2.25 and 0.93 eV when computed using GGA + mBJ. The integration of Hubbard's potential in the range of 1–5 eV further improves their bandgap to 2.38 eV (@1eV) to 2.58 eV (@5eV) for Cs₂CuMoCl₆ and 0.96 eV (@1eV) to 1.09 eV (@5eV) for Cs₂CuMoBr₆. The compressive strain consistently reduces the bandgap, whereas tensile strain widens the bandgap till 3 %, which reduces on further increment of tensile strain to 5 % for Cs₂CuMoCl₆. The Mo magnetic moments and spin magnetization density at iso-value ±0.05 eÅ slightly vary under strain. The biaxial strain ranging from 0 to 4 % has been employed along with the GGA + mBJ potential to compute the optoelectronic and thermoelectric characteristics, underscoring their potential for transport and energy harvesting implementations.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113007"},"PeriodicalIF":4.3,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanochemical synthesis of AgI–BiOI@g-C3N4 heterojunction for the efficient degradation of cationic dye RhB under visible light irradiation","authors":"Wail El Mouhri,&nbsp;Iliass Nadif,&nbsp;Naoual Tajat,&nbsp;Widad El Hayaoui,&nbsp;Abderrahim Idlahcen,&nbsp;Jamal Talebi,&nbsp;Idriss Bakas,&nbsp;Samir Qourzal,&nbsp;Ali Assabbane,&nbsp;Malika Tamimi","doi":"10.1016/j.jpcs.2025.113013","DOIUrl":"10.1016/j.jpcs.2025.113013","url":null,"abstract":"<div><div>The direct release of large quantities of textile dyes into natural water highlights the urgent need for effective pollution treatment strategies. In this situation, photodegradation emerges as a crucial and environmentally friendly technique for protecting the environment. In this study, a simple mechanochemical synthesis protocol was used for the preparation of a heterojunction based on the combination of AgI–BiOI and g-C₃N₄. The heterojunction was characterized using X-ray Diffraction (XRD), Scanning Electron Microscopy combined with Energy Dispersive X-ray Spectroscopy (SEM/EDX), Fourier Transform Infrared Spectroscopy (FTIR), and Diffuse Reflectance Spectroscopy (DRS). The results of these studies demonstrated the successful formation of the heterojunction, which had excellent structural, textural, and optical properties. To better understand the degradation process of RhB dye over the photocatalyst, a thorough investigation of key parameters such as catalyst dosage, pH, initial dye concentration, scavenger, and reutilization was carried out. The heterojunction with the ratio (AgI–BiOI/g-C₃N₄ = 0.8) demonstrated remarkable efficiency in the degradation of RhB dye. Notably, the apparent degradation rate was found to be 14.5 times greater than that reached with the g-C₃N₄ alone. This significant enhancement in degradation performance suggests the potential of the synthesized heterojunction as an effective catalyst for environmental remediation applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113013"},"PeriodicalIF":4.3,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144589321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Enhancement of p-NiO/i-ZnO nanorods/n-ZnO ultraviolet detectors through the incorporation of ZnO nanorods","authors":"Shu-Yi Tsai ,&nbsp;Kuan-Zong Fung","doi":"10.1016/j.jpcs.2025.113015","DOIUrl":"10.1016/j.jpcs.2025.113015","url":null,"abstract":"<div><div>An optically transparent <em>p</em>-NiO/i-ZnO nanorods/n-ZnO heterojunction device was been successfully constructed to be ultraviolet (UV) photodiodes by r.f. magnetron sputtering system. The ZnO nanorods, which are distinguished by their clearly defined hexagonal facets aligned with the (002) crystallographic direction, demonstrated a growth pattern that is nearly vertical when deposited on the ZnO films. The current-voltage (I–V) demonstrate a rectifying behavior that is characteristic of diode operation. The turn-on voltage and reverse leakage current density of the <em>p</em>-NiO/n-ZnO heterojunction are approximately 0.53 V and 3.03 × 10⁻⁸ A/cm² at a reverse bias of −1 V, respectively. When employing ZnO nanorods as the intrinsic layer, the measured turn-on voltage is 1.79 V, while the reverse leakage current density is recorded as 1.01 × 10⁻⁹ A/cm².The diminished dark current and improved photosensitivity noted in the <em>p</em>-NiO/i-ZnO nanorods/n-ZnO heterojunction device can be ascribed to the elevated surface-to-volume ratio of the ZnO nanorods. The results indicate that this particular structure is appropriate for applications involving ultraviolet detection.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113015"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597315","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical optimization of eco-friendly Ba3NCl3 perovskite solar cells with CeOX ETL and V2O5 HTL","authors":"Hend I. Alkhammash ,&nbsp;Md. Mahfuzul Haque","doi":"10.1016/j.jpcs.2025.113008","DOIUrl":"10.1016/j.jpcs.2025.113008","url":null,"abstract":"<div><div>Nowadays, perovskite material is dominating the photovoltaic (PV) research sector. However, the researchers' primary concerns are the hazardous nature and stability issue of commonly used lead-based perovskites. Recently, a Pb-free perovskite family, A₃BX₃ (A = Mg²⁺, Ca²⁺, Sr²⁺, Ba²⁺, B<img>N³⁻, As³⁻, P^3–, Sb³⁻, and X = halide ions) has gained popularity for its direct bandgap, electrical characteristics, durability, etc. Among these materials, Ba₃NCl₃ has garnered particular interest due to its exceptional optoelectronic properties and stability, with an energy bandgap of 1.2 eV. Through numerical simulation, the performance of Ba₃NCl₃-based PSCs with TiO₂ and CeO_<em>X</em> as the electron transport layers (ETLs) for nine different hole transport layers (HTLs), has been thoroughly examined in this study. V₂O₅ has demonstrated the best performance among these HTLs, whereas CeO_<em>X</em> has overperformed TiO₂ as ETL. The optimal values of the Ba₃NCl₃'s thickness and defect density, the CeO_<em>X</em>/Ba₃NCl₃ and Ba₃NCl₃/V₂O₅ interface defect densities, the energy band positions and bandgaps of CeO_<em>X</em> and V₂O₅, the carrier density of Ba₃NCl₃, and cell's series resistance have been achieved through a series of simulations. As a result, the optimized PSC has recorded a V_OC of 0.951 V, J_SC of 25.28 mA/cm², FF of 82.4 %, and PCE of 19.81 %. These findings pave the way for the proposal that Ba₃NCl₃-based perovskite solar cells could significantly contribute to the PV research industry, especially in light of stability, environmental concerns, and the global push for clean energy as outlined in the United Nations' Sustainable Development Goal 7 (SDG 7). Moreover, CeO_<em>X</em> and V₂O₅ have demonstrated as promising ETL and HTL, respectively.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113008"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597316","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of the surface structure and atomic termination on the surface dipole and work function of La3Te4","authors":"Trinh Vo ,&nbsp;Kalyn Luong ,&nbsp;Paul von Allmen ,&nbsp;Dean Cheikh ,&nbsp;Sabah Bux ,&nbsp;Jean-Pierre Fleurial","doi":"10.1016/j.jpcs.2025.113006","DOIUrl":"10.1016/j.jpcs.2025.113006","url":null,"abstract":"<div><div>The work function is a key surface property that plays a prominent role in electronic transport and the thermoelectric (TE) properties of a TE material. For TE nanocomposite materials, the jump in the work function at the interface of the constituent materials can impact the figure of merit (<em>ZT</em>) of the system. The work function in turn is sensitive to the interfacial surface structure. In this work, the effects of the surface structure and atomic termination on the surface dipole and work function of various La₃Te₄ slab structures were investigated using first-principles electronic structure calculations. The computed surface dipole and work function of La₃Te₄ slabs are found to depend not only on the atomic surface structure, growth direction, and termination, but also on the composition of each surface component (Te-rich or La-rich). We also discovered that while the surface electron density can explain the trends in the work function with modifications of La-rich surfaces, it fails to do so in the case of Te-rich surfaces. On the other hand, changes in the work function can be explained by the electronic dipole density at the surface. We also propose a new way to estimate the surface dipole using first principles calculations, and the relationship between the work function and <em>ZT</em> of the two nanocomposite systems La₃Te₄–Ni and La₃Te₄–Ca is discussed.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113006"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604245","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design, synthesis, and photo physical characterization of Phenyl-(Benzo) phenothiazine-based organic photosensitizes for dye-sensitized solar cells","authors":"M. Elanthendral ,&nbsp;P. Vennila ,&nbsp;G. Venkatesh","doi":"10.1016/j.jpcs.2025.113010","DOIUrl":"10.1016/j.jpcs.2025.113010","url":null,"abstract":"<div><div>The present study explores the synthesis and structural characterization of two novel organic photosensitizers. PBP-A and PBP-B, designed for DSSC applications. These sensitizers incorporate a thiophene core as a π-spacer, a phenyl-(benzo)phenothiazine moiety as the donor, and cyanoacrylic acid or rhodanine-3-acetic acid as the acceptor. The synthesized compounds’ (PBP-A and PBP-B) molecular structure were characterized using UV–Vis, NMR and FT-IR spectroscopy. The dyes' photophysical properties have been examined using UV–Vis spectroscopy, photocurrent density measurements, incident photon-to-current efficiency (IPCE), cyclic voltammetry (CV), and electrochemical impedance spectroscopy. PBP-A and PBP-B dye-sensitized solar cells (DSSCs) had short-circuit current densities (Jsc) of 11.21 mA/cm⁻² and 11.94 mA/cm⁻², resulting in power conversion efficiencies (η) of 5.63 % and 5.79 %, respectively. Furthermore, EIS analysis was used to assess the charge transfer characteristics at the electrode-electrolyte interface. The geometrical structures, optoelectronic properties, electron injection driving force (ΔG^inject), light-harvesting efficiency (LHE), excitation lifetime (τ), and other physicochemical characteristics were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) computational approaches.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113010"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604244","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Advancing green energy: Sustainable power generation via NBT-based sodium-substituted ferrite nanocomposites","authors":"Monika Dhall ,&nbsp;Vishal Jakhar ,&nbsp;Satish Khasa ,&nbsp;Ashima Hooda ,&nbsp;Jyoti Shah ,&nbsp;R.K. Kotnala","doi":"10.1016/j.jpcs.2025.112984","DOIUrl":"10.1016/j.jpcs.2025.112984","url":null,"abstract":"<div><div>In the quest for sustainable energy, Hydroelectric cells (HECs) have emerged as a groundbreaking alternative to fuel cells and solar cells, offering a cost-effective and eco-friendly route to electricity generation. This study presents a novel approach to engineering high-performance HECs using (1-<em>x</em>) Na_0.5Bi_0.5TiO₃ - <em>x</em> Na_0.2Mg_0.8Fe₂O₄, (NBT-NMFO) nanocomposites, synthesized via the solid-state reaction method. By strategically tuning oxygen vacancies through compositional variations, a remarkable enhancement in water dissociation efficiency is achieved. Lattice mismatch and ionic radius disparities induced substantial strain and structural defects, creating active sites for water molecule adsorption and dissociation. These modifications were systematically analyzed using X-ray diffraction (XRD), Williamson-Hall (WH) analysis, High-resolution transmission electron microscopy (HRTEM), photoluminescence (PL), and X-ray photoelectron spectroscopy (XPS), confirming a progressive rise in defect density and oxygen vacancies with increasing NMFO content. Field-emission scanning electron microscopy (FESEM) and Brunauer–Emmett–Teller (BET) confirmed the porous morphology of the synthesized nanocomposites. Dielectric and conductivity analyses in the wet state highlighted their potential for hydroelectric cell (HEC) applications. Electrochemical impedance spectroscopy (EIS) and Nyquist plot modeling revealed a significant reduction in charge transfer resistance, particularly in Na-substituted magnesium ferrite. Notably, Na_0.2Mg_0.8Fe₂O₄-based HEC (2 × 2 cm²) achieved the highest offload current, soaring from 1.05 mA (NBT) to 14.65 mA (NMFO), attributed to minimal charge transfer resistance (0.022 Ω), pronounced lattice strain (2.82 × 10⁻³), enhanced nanoporosity, and abundant defect states. These results establish HECs as a transformative technology for next-generation clean energy and a promising step toward sustainable energy independence.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112984"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144581274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Novel synthesis of MnOx catalyst with enhanced ultra-low-temperature activity and SO2 resistance for NH3-SCR","authors":"Zhenzhao Pei,&nbsp;Shu Bu,&nbsp;Jiaqi Xu,&nbsp;Haipeng Wang,&nbsp;Runkang Dong,&nbsp;Haiyang Zhao","doi":"10.1016/j.jpcs.2025.113011","DOIUrl":"10.1016/j.jpcs.2025.113011","url":null,"abstract":"<div><div>Ultra-low-temperature denitrification catalysts (below 150 °C) for low-temperature NH₃-SCR are today's research hotspot. In this study, an efficient ultra-low temperature denitrification manganese oxide catalyst was prepared by ultrasonic-assisted potassium permanganate redox precipitation method using lactic acid as a reducing agent. By controlling the amount of sodium carbonate added to the solution and the different order of addition of sodium carbonate and lactic acid, the catalysts showed different properties. The best First-1.5 catalyst obtained an extremely 210.00 m²/g high specific surface area, an increased content of chemisorbed oxygen (O_α), and exhibited excellent redox performance, which achieved complete conversion of nitrogen oxides within the temperature range of 60–180 °C. In the presence of 200 ppm high concentration sulfur dioxide gas, the catalyst still maintained an outstanding conversion rate higher than 90 % for 157 min, demonstrating excellent sulfur resistance. This is attributed to the fact that adjusting the reaction system to different alkaline states by modulating the amount of pre-added sodium carbonate solution leads to a change in the reaction rate. The change in reaction rate leads to different nucleation rate, which affects the catalyst structure, specific surface area, and the amount of chemisorbed oxygen, thus modulating the performance of the catalyst.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113011"},"PeriodicalIF":4.3,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144589322","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study of La and Mg doped/co-doped TiO2 for tailoring trap states in the electron transport layer of perovskite solar cells","authors":"Yashas Balasooriya ,&nbsp;Piyasiri Ekanayake ,&nbsp;Narayan Prasad Adhikari ,&nbsp;James R. Jennings ,&nbsp;Roshan Thotagamuge","doi":"10.1016/j.jpcs.2025.113004","DOIUrl":"10.1016/j.jpcs.2025.113004","url":null,"abstract":"<div><div>Doping TiO₂ with La and Mg shows promise in enhancing its performance as an electron transport layer (ETL) in perovskite solar cells. Yet, a comprehensive understanding of the specific contributions of these dopants to TiO₂ properties remains elusive. In the present study, we employ density functional theory calculations with the Hubbard U correction (DFT + U) to explore the structural and electronic characteristics of La-doped TiO₂ and two structural variants co-doped with La and Mg. In one of the two co-doped materials, La and Mg atoms replace O and Ti, respectively (TiO₂–La₍₁₎-Mg₍₁₎), while in the other, La and Mg substitute for two Ti atoms (TiO₂–La₍₂₎-Mg₍₁₎). The singularly La-doped material, TiO₂–La₍₃₎, is formed by replacing one Ti atom with an La atom. Our comprehensive analysis, formation energy and Koopman's calculations, aimed to determine structural stability. The results indicate that under O-rich or Ti-rich conditions, TiO₂–La₍₂₎-Mg₍₁₎ shows the most promising characteristics. Assessment of the electronic structure reveals that TiO₂–La₍₂₎-Mg₍₁₎ and TiO₂–La₍₃₎ have a lower density of trap states compared to TiO₂–La₍₁₎-Mg₍₁₎. Analysis of the optical spectrum indicates that TiO₂–La₍₂₎-Mg₍₁₎ exhibits the highest absorption ability in visible range, closely followed by TiO₂–La₍₁₎-Mg₍₁₎ and TiO₂–La₍₃₎, respectively. In conclusion TiO₂–La₍₂₎-Mg₍₁₎ and TiO₂–La₍₃₎ are identified as the most promising structures, emphasizing the importance of striking a balance between trap states and a narrowed band gap to achieve optimal performance. Furthermore, our findings suggest the potential for efficient TiO₂ co-doped structures under specific growth conditions, highlighting a novel avenue for exploration in both theoretical and experimental domains.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113004"},"PeriodicalIF":4.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144581273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of strong electron correlations and van der Waals interactions in the physical properties of bulk and 2D FeCl2","authors":"Sinhué López-Moreno ,&nbsp;Andres Tellez-Mora ,&nbsp;Jose Mejía-López ,&nbsp;Esther Elena Hernández-Vázquez ,&nbsp;Aldo H. Romero ,&nbsp;Jose Luis Morán-López","doi":"10.1016/j.jpcs.2025.112965","DOIUrl":"10.1016/j.jpcs.2025.112965","url":null,"abstract":"<div><div>We conducted a first-principles study of FeCl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, focusing on the significance of strong electron correlations using the GGA+<span><math><mi>U</mi></math></span> approximation and van der Waals (vdW) interactions to enhance the description of its physicochemical properties. Our results provide an excellent characterization of both the bulk CdCl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>-type structure and the 2D phase 1T crystal structure. We found that both phases were elastically and dynamically stable, showing good agreement with the experimental data from IR, Raman, inelastic neutron scattering, and magnetic measurements. The impact of the FeCl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> dimensionality is discussed in detail. Additionally, we investigated the less-explored distorted 1T phase (1T’), where structural distortions introduce anisotropies that notably affect its properties. Moreover, our analysis of the magnon spectrum aligns with the recently characterized magnetic properties of the FM 1T phase. Simultaneously, magnetic anisotropy calculations revealed that the 1T’ configuration exhibits greater stability in the presence of an external magnetic field.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112965"},"PeriodicalIF":4.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144597317","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}