Journal of Physics and Chemistry of Solids最新文献

{"title":"Ab-Initio investigation of the structural, elastic, electronic, magnetic and optical properties of Mn-doped ZnSe wurtzite: Application in solar cells","authors":"Mohamed Benkhali , Walid Chatar , Jaouad Kharbach , Mohammed Ouazzani Jamil , Abdellah Rezzouk","doi":"10.1016/j.jpcs.2025.113253","DOIUrl":"10.1016/j.jpcs.2025.113253","url":null,"abstract":"<div><div>This research proposes a comprehensive ab initio study of the structural, electronic, mechanical, magnetic, and optical properties of pure ZnSe and Mn-doped ZnSe at different concentrations using density functional theory (DFT) according to the GGA-PBE+U approximation. Examination of the electronic band structure reveals that pure ZnSe exhibits a direct band gap of 2.69 eV at the <span><math><mi>Γ</mi></math></span> point, which agrees well with experimental data. Our results demonstrate that the integration of Mn systematically modifies the fundamental characteristics of ZnSe. Structurally, the addition of Mn causes a lattice expansion: for a Mn content of 16.66%, the lattice parameters extend to a = 4.034 Å and c = 6.610 Å, which indicates a lattice expansion while preserving mechanical stability (Young’s modulus <span><math><mo>≈</mo></math></span> 137.7 GPa, Poisson’s ratio <span><math><mrow><mi>ν</mi><mo>≈</mo></mrow></math></span> 0.29, B/G <span><math><mo>≈</mo></math></span> 2.03). Electronically, the energy gap gradually decreases from 2.51 eV at 6.25% Mn to 1.89 eV at 16.66% Mn, due to Mn 3d-Se 4s hybridization, which is confirmed by density of states and charge density analyses. In terms of magnetism, Mn elicits ferromagnetism with local magnetic moments of about 5 <span><math><mi>μ</mi></math></span>B per Mn atom; the ferromagnetic phase is energetically preferential (<span><math><mrow><mi>Δ</mi><msub><mrow><mi>E</mi></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> = 0.0482 eV/supercell), whereas the non-magnetic phase is significantly less stable (<span><math><mrow><mi>Δ</mi><msub><mrow><mi>E</mi></mrow><mrow><mn>1</mn></mrow></msub></mrow></math></span> = 0.8003 eV). The exchange constants (<span><math><mrow><msub><mrow><mi>N</mi></mrow><mrow><mn>0</mn></mrow></msub><mi>α</mi><mo>≈</mo></mrow></math></span> 0.19 eV; <span><math><mrow><msub><mrow><mi>N</mi></mrow><mrow><mn>0</mn></mrow></msub><mi>β</mi></mrow></math></span> = 1.3–2.0 eV) indicate predominant ferromagnetic interactions. Mn doping significantly enhances optical properties: absorption in the visible and infrared regions increases, reflectivity increases in the infrared and low-visible region while decreasing in the UV, and transmission increases in the IR region. These changes show a quantitative correlation with Mn concentration, illustrating tunable optoelectronic behavior. Photovoltaic simulations also show optimal device performance with 16.66% Mn doping, displaying a Voc of 0.8849 V, a Jsc of 16.90 mA/cm<sup>2</sup>, a fill factor FF of 87.06%, and a PCE energy conversion efficiency of 13.03%, more than double compared to pure ZnSe (6.44%). The external quantum efficiency reaches 100% in the 400–550 nm range and remains high up to 690 nm, with an optimal absorber thickness of approximately <span><math><mrow><mn>1</mn><mo>.</mo><mn>8</mn><mspace></mspace><mi>μ</mi><mi>m</mi></mrow></math></span>. In summary, our research quantitatively establishe","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113253"},"PeriodicalIF":4.9,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270315","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":"Engineering (Ge/Sn)-Mn halide double perovskites for spintronics, optoelectronics, and energy conversion","authors":"M. Ayad ,&nbsp;C. Kasbaoui ,&nbsp;L.B. Drissi ,&nbsp;M. El Yadri","doi":"10.1016/j.jpcs.2025.113254","DOIUrl":"10.1016/j.jpcs.2025.113254","url":null,"abstract":"<div><div>In this study, we perform a comprehensive first-principles investigation of the structural, electronic, magnetic, and optical properties of Mn-based halide double perovskites Cs₂(Ge,Sn)MnX₆ (X = F, Cl, Br, I) using the WIEN2k code. Structural stability is assessed through the Goldschmidt tolerance factor and phonon dispersion, confirming the robustness of their cubic phases. The electronic properties and magnetic properties, including the Curie temperature, total magnetic moment, and polarization, confirm the ferromagnetic semiconducting nature with varying band gaps under the generalized gradient approximation(GGA), the GGA plus Hubbard U correction(GGA+U), and the modified Becke Johnson potential (mBJ) approximations, and demonstrate half-metallic ferromagnetic behavior with 100% spin polarization and a high Curie temperature under the Heyd Scuseria Ernzerhof hybrid functional(HSE) approximation. Furthermore, the presence of halogens enhances the optical properties of these materials, making them highly suitable for high-efficiency energy conversion technologies and optoelectronic devices. Our findings reveal a strong correlation between structure and properties, highlighting the tunability of these materials for a wide range of applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113254"},"PeriodicalIF":4.9,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269281","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":"State-dependent capacitance property and synaptic behavior of memcapacitor based on WS2 nanosheets","authors":"Truong Phi Le ,&nbsp;Phu-Quan Pham ,&nbsp;Tai Anh Van Vo ,&nbsp;Thuy-Anh Tran ,&nbsp;Trung Bao Ngoc Duong ,&nbsp;Juergen Brugger ,&nbsp;Thuy Dieu Thi Ung ,&nbsp;Thang Bach Phan ,&nbsp;Ngoc Kim Pham","doi":"10.1016/j.jpcs.2025.113258","DOIUrl":"10.1016/j.jpcs.2025.113258","url":null,"abstract":"<div><div>The limitations of traditional CMOS technology and the von Neumann architecture have driven the exploration of neuromorphic systems, which emulate biological synapses for energy-efficient and fault-tolerant computing. With their simple structure, non-volatile resistive switching, and tunable synaptic weight modulation, memristors are promising components for such systems. Among candidate materials, transition-metal dichalcogenides (TMDs), particularly tungsten disulfide (WS₂), stand out due to their high carrier mobility, strong light-matter interactions, and stability. Recent studies on WS₂-based devices have demonstrated enhanced neuromorphic functionality, though primarily in three-terminal configurations and composite materials. This work investigates a planar Cr/WS₂/Cr memristive device featuring a WS₂ thin layer prepared by a top-down method. Material characterization revealed a single orientation along the z-axis, contributing to excellent self-rectifying analog switching over 1000 cycles and retention time over 10⁴ s. The device exhibits non-volatile and accumulative properties, enabling synaptic weight modulation under ±3V sweeping and 1 ms–100 ms pulse width signals. Additionally, a triangular waveform revealed nonlinear capacitor behavior under saturation conditions, consistent with memcapacitor functionality. Furthermore, the identification of sulfur vacancies as active sites and their reorganization under the applied field clarifies the microscopic switching mechanism, directly linking defect dynamics to the observed memcapacitive behavior. This work provides fundamental insights into state-dependent capacitance and paves the way for designing and implementing next-generation memristive synaptic devices using 2D materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113258"},"PeriodicalIF":4.9,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223382","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":"Optimization of spiro–OMeTAD as the buffer layer for CH3NH3PbI3 perovskite solar cells using SCAPS","authors":"Anteneh Yesigat ,&nbsp;Chernet Amene Geffe ,&nbsp;Newayemedhin Abera ,&nbsp;Yunxiang Zhang ,&nbsp;Qinfang Zhang","doi":"10.1016/j.jpcs.2025.113250","DOIUrl":"10.1016/j.jpcs.2025.113250","url":null,"abstract":"<div><div>Spiro-OMeTAD, a hole transport material (HTM), has garnered significant attention in perovskite solar cell (PSC) research for enhancing the efficiency and stability of methylammonium lead iodide (CH₃NH₃PbI₃) devices. However, perovskite lead contains material that faces challenges such as thermal instability, lead toxicity, limited power conversion efficiency, and obstacles to the commercialization of PSC devices. In this work, we numerically optimized an inverted device structure (Spiro-OMeTAD/methylammonium lead iodide/PCBM/ZnO/ITO) using the solar cell simulation tool via Solar Cell Capacitance Simulator (SCAPS). Here, the Spiro-OMeTAD material functions as the hole transport layer, while the PCBM and zinc oxide (ZnO) form the electron transport bilayer, with the Indium tin oxide (ITO) serving as the transparent conductive electrode. By carefully adjusting the thickness of buffer layer, charge carrier concentration, and parasitic resistance at varying operating temperatures, we achieved an optimized device that offers an efficiency (<em>PCE</em>) of 22.57 %, an open circuit voltage (<em>V</em>_OC) of 1.0838 V, a fill factor (<em>FF</em>) of 82.72 %, and a short circuit current density (<em>J</em>_SC) of 25.174476 mA/cm². These simulation results will assist in fabricating a perovskite device via Spiro-OMeTAD as the buffer layer to reduce the perovskite grain size. Metallic dopants promote the formation of oxidized radical cations. The buffer layer improves hole mobility, conductivity, and overall device stability by protecting against environmental degradation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113250"},"PeriodicalIF":4.9,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270377","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":"Exploring CuX (X=Br, I) monolayers for energy harvesting applications: A first principles approach","authors":"Rekha Rani ,&nbsp;Poonam Chauhan ,&nbsp;M.M. Sinha","doi":"10.1016/j.jpcs.2025.113255","DOIUrl":"10.1016/j.jpcs.2025.113255","url":null,"abstract":"<div><div>Semiconductor materials with moderate band gap, high carrier mobility can be treated as efficient and sustainable resources of energy. Here a systematic study of CuX (X = Br, I) monolayers have been done by employing the first -principles calculation. Monolayers are found energetically and dynamically stable. After performing the stability analysis, structural, electronic, thermoelectric and optoelectronic properties have been investigated. PBE (HSE06) functional computed electronic band structure indicates the direct band gap semiconducting behaviour of these monolayers. The band gap value for CuX (X = Br, I) monolayers are 1.58 (3.16) eV and 2.04 (3.34) eV respectively. Carrier mobility and relaxation time for monolayers are calculated by using deformation potential theory. High Carrier mobility for electron (hole) 297.5 (76.47) cm²V⁻¹s⁻¹ has been found for tetragonal structured CuBr monolayer. Variation of transport parameters like Seebeck coefficient (S), electrical conductivity (σ) and electronic thermal conductivity (к_e) with respect to the chemical potential have been study by using BoltzTraP code. Thermoelectric properties reveal a high value of power factor 12.18 (4.08) mWm⁻¹K⁻² for n(p) type doping for CuBr monolayer. Electronic thermoelectric figure of merit (ZT_e) for CuX (X = Br, I) monolayers is found to be ∼1 which indicate the potential applications of monolayers in the thermoelectric field. We have also investigated the optoelectronic properties of CuX (X = Br, I) monolayers. Absorbance peak for above mentioned monolayers lies in the UV range which indicates potential application for optoelectronic devices. For the sake of applications in energy harvesting devices, the power conversion efficiency (PCE) for the heterostructure monolayers has been calculated. High power conversion efficiency of 10.92 % has been obtained for the CuBr/CaHI heterostructures monolayer which indicate the potential application in the field of solar cells. The present study indicates the potential application of proposed monolayers in the various energy harvesting applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113255"},"PeriodicalIF":4.9,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223381","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":"Neodymium-substituted nanostructured SrTiO3 nanoparticles with varying molar concentrations for optoelectronic device applications","authors":"L. Sathya Priya ,&nbsp;A. Clara Dhanemozhi ,&nbsp;R. Marnadu","doi":"10.1016/j.jpcs.2025.113244","DOIUrl":"10.1016/j.jpcs.2025.113244","url":null,"abstract":"<div><div>This study presents the synthesis of Strontium Titanate (ST) nanoparticles and Neodymium (Nd)-substituted Strontium Titanate nanoparticles with three distinct molar concentrations (0.02, 0.04, 0.06 mol %) using a versatile hydrothermal approach. The impact of incorporation of Nd ions on the structural, optical, morphological, and elemental properties of bare ST and Nd-substituted ST nanoparticles was systematically investigated through comprehensive characterization studies. X-ray diffraction (XRD) analysis verified that the prepared sample nanoparticles exhibit a well-defined spherical shape crystalline formation, having an average crystallite size decreases from 41 nm to 22 nm. Fourier Transform Infra red spectroscopy (FTIR) confirmed the existence of metal-oxygen bonds. Ultraviolet–visible (UV–Vis) spectral analysis revealed a strong absorption near the fundamental absorption edge at 315 nm, which gradually shifted toward the lower energy region up to 400 nm with increasing neodymium concentration. This shift indicates a decrease in the band gap energy (Eg) from 3.18 eV to 2.92 eV. Furthermore, the electronic band structure of SrTiO₃ nanoparticles was investigated using Density Functional Theory (DFT) calculations with the hybrid PBE functional approach. Field Emission Scanning Electron Microscopy (FESEM) micrograph unveiled nano rod and spherical morphology for bare ST while Nd concentration increases it shows spherical morphology, whereas Energy-Dispersive Spectroscopy (EDS) verified the elemental distribution and purity by confirming the presence of Sr, Ti, O, and Nd elements. High Resolution Transmission Electron Microscopy (HRTEM) and Selected Area Electron Diffraction (SAED) analysis was also confirm the formation of spherical phase nanoparticles. The current-voltage (I–V) behaviour and electrical parameters characteristics of the diode junction, including the ideality factor, barrier height, and reverse bias saturation current were found to be 2.5–3.2, 0.77–0.68 eV and 4.3 × 10⁻⁴ - 8 × 10⁻¹ A. These results underscore the promising potential of Nd-substituted Strontium Titanate nanoparticles as a novel material for multifunctional applications, contributing to advancements in electronic and optoelectronic technologies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113244"},"PeriodicalIF":4.9,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223386","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":"Comparing the optical and magneto-optical characteristics of asymmetrical Gaussian quantum wells in InAs, GaAs, and GaSb caused by intra- and inter-subband transitions","authors":"Huynh Thi Phuong Thuy ,&nbsp;Nguyen Dinh Hien","doi":"10.1016/j.jpcs.2025.113238","DOIUrl":"10.1016/j.jpcs.2025.113238","url":null,"abstract":"<div><div>In this paper, using the operator projection (OP) method and the optically detected magneto-phonon resonance (ODMPR) effect, the optical and magneto-optical (MO) characteristics of asymmetrical Gaussian quantum wells (QWs) made of InAs, GaAs, and GaSb materials are studied. Specifically, the impacts of the electric field <span><math><mi>F</mi></math></span>, electronic concentration <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>e</mi></mrow></msub></math></span>, magnetic field <span><math><mi>B</mi></math></span>, QW barrier height <span><math><msub><mrow><mi>U</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, temperature <span><math><mi>T</mi></math></span>, and QW thickness <span><math><mi>L</mi></math></span> on the intensities and positions of both the intra- and inter-subband transition ODMPR peaks in the asymmetrical Gaussian QWs are thoroughly evaluated. Specially, how the FWHM is dependent on <span><math><mi>F</mi></math></span>, <span><math><msub><mrow><mi>N</mi></mrow><mrow><mi>e</mi></mrow></msub></math></span>, <span><math><mi>B</mi></math></span>, <span><math><msub><mrow><mi>U</mi></mrow><mrow><mn>0</mn></mrow></msub></math></span>, <span><math><mi>T</mi></math></span>, and <span><math><mi>L</mi></math></span> also is completely taken into account. Moreover, the differences in the FWHM of both the intra- and inter-subband transition ODMPR peaks in InAs, GaAs, and GaSb materials are compared. Our findings valuably support the effective selection of materials for optoelectronic device manufacture.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113238"},"PeriodicalIF":4.9,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223462","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":"Investigation of Curie temperature, magnetic, and transport aspects of CaEr2(S/Se)4 chalcogenides for spintronic applications","authors":"Muhammad Amin ,&nbsp;Mohamed Abdel Rafea ,&nbsp;Hala Siddiq ,&nbsp;Q. Mahmood ,&nbsp;Omar Zayed ,&nbsp;Tariq M. Al-Daraghmeh ,&nbsp;Magdi E.A. Zaki ,&nbsp;Sobhi M. Gomha","doi":"10.1016/j.jpcs.2025.113256","DOIUrl":"10.1016/j.jpcs.2025.113256","url":null,"abstract":"<div><div>The control of electrons' spin increases the significance of spintronic technology, which can manipulate, transfer, and store data at high speed and accuracy. Therefore, in search of new advanced spintronic materials, electronic, thermoelectric, and ferromagnetic features of CaEr₂(S/Se)₄ spinels have been investigated comprehensively. The optimization analysis confirms that the ferromagnetic states release larger energy than the antiferromagnetic states and stabilize ferromagnetism. Above room temperature ferromagnetism (at 295K, &amp; 303K) and spin polarization are demonstrated by computing the Curie temperature through the Heisenberg model, band structures, and density of states analysis. Moreover, exchange constants, along with exchange energies, the nature of ferromagnetism, crystal field energy, the double exchange model, and hybridization have been described briefly. The transfer of magnetic moments from Er to Ca and S/Se lattice sites reveals that the existing ferromagnetism is attributed to the spin of electrons instead of the clustering of magnetic ions. Furthermore, thermoelectric features, including conductivity, power factors, and Seebeck coefficient for spin (↑) and spin (↓) states, have been studied to comprehend how thermal parameters affect electrons' spin and energy harvesting.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113256"},"PeriodicalIF":4.9,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223466","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":"Investigation on the hydrogen storage properties of Li -decorated B3N based on the first-principles","authors":"Chao Zhang ,&nbsp;Jing Xiang ,&nbsp;Wenyao Yang ,&nbsp;Haibo Ruan ,&nbsp;Dengmei Zhou ,&nbsp;Xihao Chen ,&nbsp;Liangliang Tian","doi":"10.1016/j.jpcs.2025.113249","DOIUrl":"10.1016/j.jpcs.2025.113249","url":null,"abstract":"<div><div>This research employs first-principles methods to investigate hydrogen storage in lithium-doped two-dimensional B₃N monolayers, which are made of atoms of boron and nitrogen. The researchers confirmed through structural optimizations that when Li atoms attach to the B₃N surface (forming Li@B₃N), the material remains stable at room temperature (300 K) without breaking bonds. Characterized by an average adsorption energy of −2.06 eV, every Li atom adheres firmly to the surface, thereby inhibiting clustering among Li atoms. Charge analysis reveals that Li transfers electrons to the B₃N layer, creating localized electric fields that enhance hydrogen molecule adsorption. PDOS further proves this point, due to significant atomic orbital hybridization among the B (2p), N (2p), and Li (2p) states, resulting directly from charge transfer from the Li atom to the substrate. Simulations of hydrogen adsorption reveal that each lithium atom can stably adsorb up to eight hydrogen molecules, with an average adsorption energy per H₂ molecule ranging from −0.134 eV to −0.167 eV, satisfying criteria for reversible storage. The material achieves a hydrogen storage capacity of 15.1 wt%, and hydrogen release occurs at practical temperatures (172 K ∼ 214 K) near ambient conditions. Molecular dynamics simulations confirmed that the structure of Li@B₃N adsorbed eight hydrogen molecules remained stable at 200 K. This research delivers theoretical direction for creating high-efficiency hydrogen storage materials through metal atom modification of boron nitride sheets, advancing clean energy solutions.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113249"},"PeriodicalIF":4.9,"publicationDate":"2025-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270312","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":"Preparation of iron-containing exfoliated graphite from graphite intercalation compounds with iron chloride treated by liquid ammonia and alkylamines","authors":"Aleksandr D. Muravev,&nbsp;Andrei V. Ivanov,&nbsp;Vladimir A. Mukhanov,&nbsp;Konstantin V. Pokholok,&nbsp;Alexander V. Vasiliev,&nbsp;Pavel E. Kazin,&nbsp;Ksenia R. Stefanidi,&nbsp;Natalia V. Maksimova,&nbsp;Victor V. Avdeev","doi":"10.1016/j.jpcs.2025.113257","DOIUrl":"10.1016/j.jpcs.2025.113257","url":null,"abstract":"<div><div>Composites of exfoliated graphite (EG) with metals are promising magnetic sorbents for oil sorption and recovery. This work presents a method for preparation of iron-containing EG from graphite intercalation compound (GIC) with iron chloride and ammonia/amines complexes. GICs with FeCl₃ were treated by liquid ammonia, methylamine and ethylamine, followed by rapid heat treatment in a nitrogen atmosphere. Thermal decomposition of ammonia-treated adduct resulted in the formation of metallic α-Fe on the EG surface, while methylamine-treated adduct produced a mixture of α-Fe and iron carbide Fe₃C. The structure of both GIC and EG were investigated by XRD analysis and Mössbauer spectroscopy. Ammonia and methylamine react with iron chloride and form the complex compounds within the graphite matrix, whereas ethylamine shows weak reaction with GIC. The presence of alkyl groups in the amines influences both the composition of the iron-containing phase and the EG surface morphology. Iron interacts with carbon to form a γ-(Fe,C) alloy and iron carbide Fe₃C and amorphous carbon coats the EG surface leading to increasing hydrophilicity. The resulting EG/Fe composites exhibited high saturation magnetization (up to 50 emu/g) and exceptional hydrocarbon sorption capacity (up to 30 g/g), demonstrating their potential as efficient magnetic sorbents for oil remediation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"209 ","pages":"Article 113257"},"PeriodicalIF":4.9,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223379","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}