Journal of Physics and Chemistry of Solids最新文献

{"title":"First-principles study on the physical properties of double perovskites LiX3H8 (X = Ni and Mn) for hydrogen storage","authors":"Zakaria El Fatouaki ,&nbsp;Abdellah Tahiri ,&nbsp;Abderrahim Jabar ,&nbsp;Mohamed Idiri","doi":"10.1016/j.jpcs.2025.112867","DOIUrl":"10.1016/j.jpcs.2025.112867","url":null,"abstract":"<div><div>This study explores for the first time the physical properties of novel hydrides LiX₃H₈ (where X = Ni and Mn) as promising candidates for hydrogen storage applications, with particular emphasis on their ionic conductivity behavior under temperature variation. Using density functional theory (DFT)-based simulations, a comprehensive analysis covering structural, electronic, elastic, thermodynamic, ion diffusion, and hydrogen storage properties was performed. The materials exhibit mechanical and thermodynamic stability, as confirmed by phonon spectra (absence of imaginary frequencies), compliance with Born and Huang criteria, and negative formation energies. LiMn₃H₈ demonstrates enhanced mechanical rigidity, with higher compressibility, shear modulus, and Young's modulus compared to LiNi₃H₈. Both compounds show ductile behavior, as revealed by Poisson's ratio and Pugh's B/G ratio, which is desirable for hydrogen storage systems. The hydrogen storage capacities are estimated at 4.23 wt% for LiNi₃H₈ and 4.49 wt% for LiMn₃H₈, with corresponding desorption temperatures of 325.02 K and 325.82 K, respectively. Hydride ion (H⁻) migration barriers are calculated as 0.275 eV for LiNi₃H₈ and 0.299 eV for LiMn₃H₈, indicating efficient diffusion, particularly in LiNi₃H₈. At room temperature (300 K), ionic conductivities reach 0.321 S/cm for LiNi₃H₈ and 0.145 S/cm for LiMn₃H₈, confirming their suitability for fast ion transport. Hydride materials LiX₃H₈ (where X = Ni and Mn) are positioned as attractive materials for next-generation hydrogen storage devices based on these discoveries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112867"},"PeriodicalIF":4.3,"publicationDate":"2025-05-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144083756","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":"Efficient selective separation of dyes by TA-MoS2/Calcium silicate hydrate composite filtration system","authors":"Yulian Bai,&nbsp;Guozhi Jia","doi":"10.1016/j.jpcs.2025.112864","DOIUrl":"10.1016/j.jpcs.2025.112864","url":null,"abstract":"<div><div>The effective separation and resource recovery of composite dye wastewater pose significant challenges in the treatment of organic dye wastewater. Composite dye wastewater treatment faces challenges in separation and resource recovery. We developed a novel filtration system using calcium silicate hydrate and tannic acid-grafted MoS₂ nanosheets. The system achieves high water permeance and exceptional dye separation efficiency. The system attains a water permeance of 1523 L m⁻² h⁻¹·bar⁻¹. Notably, the separation efficiency for methylene blue reaches 99.6 %, while that for methyl orange is only 8.9 %. Importantly, the separation efficiency for composite dyes remains above 94 % after 11 consecutive treatment of simulated dye wastewater. The high water permeance in the composite filtration system is attributed to the synergistic effect between the water transport channels of porous calcium silicate hydrate and the layer spacing of molybdenum disulfide nanosheets, which is regulated by tannic acid. The high filtration efficiency is primarily due to the adjustment of the interlayer spacing and surface charge modification of molybdenum disulfide by tannic acid grafting, as well as the synergistic effect of electrostatic adsorption by the nanofiltration membrane and calcium silicate hydrate. Furthermore, the composite filtration system demonstrates excellent stability, highlighting its potential for repeated use.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112864"},"PeriodicalIF":4.3,"publicationDate":"2025-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072490","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":"Hydrothermally synthesized nickel cobalt layered double hydroxide for efficient oxygen evolution reaction and supercapacitor applications","authors":"P.S. Yadav ,&nbsp;N.S. Yadav ,&nbsp;S.D. Jituri ,&nbsp;K.B. Pisal ,&nbsp;Prashant B. Patil ,&nbsp;Sawanta S. Mali ,&nbsp;Jyoti V. Patil ,&nbsp;Chang Kook Hong ,&nbsp;Hyunsik Im ,&nbsp;Akbar I. Inamdar ,&nbsp;S.H. Mujawar","doi":"10.1016/j.jpcs.2025.112860","DOIUrl":"10.1016/j.jpcs.2025.112860","url":null,"abstract":"<div><div>As fossil fuels deplete and the global population grows, the demand for multifunctional materials has increased significantly. Electrode materials based on nickel (Ni) and cobalt (Co) have attracted considerable attention as multifunctional materials due to their abundance in the Earth's crust, cost-effectiveness, and environmentally friendly properties. Herein, we have synthesized nickel cobalt layered double hydroxide (NiCo LDH) thin film on nickel foam (NF) via a facile one-step hydrothermal method at different reaction times of 4, 8 and 12 h. The NiCo LDH thin films synthesized at 120 °C for 12 h exhibited a highest specific capacitance of 1454 F/g at a current rate of 2 mA/cm² in 1 M KOH electrolyte. It also showed capacitance retention of 62 % after 1000 charge-discharge cycles. Moreover, in case of oxygen evolution reaction (OER) activity, the overpotentials of electrodes fabricated at 8 and 12 h are very close (259 mV and 280 mV, <em>iR corrected</em>) at low current density (10 mA/cm²) whereas it is deviated at higher current range. Thus, the lower Tafel slope of 23 mV/dec of the NiCo LDH fabricated at 12 h is superior to that of the electrode fabricated at 8 h (38 mV/dec) suggesting faster reaction kinetics. It has excellent electrochemical stability of 30 h in alkaline electrolyte without much deviation of overpotential. This result suggests that NiCo LDH can serve as a potential candidate as a multifunctional electrode material for devices like supercapacitors and water electrolyzers.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112860"},"PeriodicalIF":4.3,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072488","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":"Enhanced magnetocaloric properties of Erbium and Aluminum co-doped HoCrO3 orthochromite compound: An experimental and DFT study","authors":"Jolaikha Sultana ,&nbsp;Jemma R. DeFeo ,&nbsp;Rajiv K. Chouhan ,&nbsp;Yenugonda Venkateswara ,&nbsp;Arjun K. Pathak ,&nbsp;Sanjay R. Mishra","doi":"10.1016/j.jpcs.2025.112856","DOIUrl":"10.1016/j.jpcs.2025.112856","url":null,"abstract":"<div><div>This study investigates the microstructural and magnetocaloric characteristics of three orthochromite compounds: HoCrO₃, Ho_0.67Er_0.33CrO₃, and Ho_0.67Er_0.33Cr_0.5Al_0.5O₃, synthesized via a sol-gel autocombustion method. X-ray diffraction confirmed a pure orthorhombic <em>Pbnm</em> structure in all samples. Replacing Ho³⁺ with Er³⁺ leads to a slight decrease in lattice constants due to their similar ionic radii. Substituting Cr³⁺ with the smaller Al³⁺ ion further reduces lattice parameters and unit cell volume. Density functional theory (DFT) calculations indicated that the G-type Antiferromagnetic (AFM-G) configuration is energetically stable for Ho_0.75Er_0.25CrO₃ and HoCrO₃, whereas the A-type Antiferromagnetic (AFM-A) configuration is the lowest energy state for Ho_0.75Er_0.25Cr_0.5Al_0.5O₃. The energy difference between the most stable configuration and ferromagnetic configurations for Ho_0.75Er_0.25Cr_0.5Al_0.5O₃, Ho_0.75Er_0.25CrO_3, and HoCrO₃ is 76.26, 251.07, and 235.42 meV/cell, respectively. It should be noted that adding Al³⁺ to the Cr³⁺ site significantly reduces the total energy gap (E_AFM – E_FM) in the HoCrO₃ compound. This substitution also modified the Cr³⁺-O^2--Cr³⁺ bond angles and lengths, thereby affecting the magnetic and magnetocaloric characteristics of the materials. Temperature-dependent magnetization measurements indicated a reduction in the magnetic transition temperature because of doping, with temperatures decreasing from 141 K for HoCrO₃ to 136 K for Ho_0.67Er_0.33CrO₃ and 120 K for Ho_0.67Er_0.33Cr_0.5Al_0.5O₃. The maximum magnetic entropy change, <em>−ΔS</em>_<em>m</em>, determined from magnetic isotherms, increased with the substitution of Er³⁺ and Al³⁺. The <em>−ΔS</em>_<em>m</em> observed for HoCrO₃, Ho_0.67Er_0.33CrO_3, and Ho_0.67Er_0.33Cr_0.5Al_0.5O₃ was 6.46 Jkg⁻¹K⁻¹, 8.04 Jkg⁻¹K⁻¹, and 9.69 Jkg⁻¹K⁻¹, respectively at a 5T applied field, representing a 30 % enhancement in <em>−ΔS</em>_<em>m</em> for Ho_0.67Er_0.33Cr_0.5Al_0.5O₃ compared to the pure HoCrO₃ compound.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112856"},"PeriodicalIF":4.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144070270","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":"Mixed ionic-electronic conduit of Ca2+ confined by two-dimensional multicomponent boron-carbon layers","authors":"Yang Lv,&nbsp;Jianfu Li,&nbsp;Zhaobin Zhang,&nbsp;Yong Liu,&nbsp;Jianan Yuan,&nbsp;Jiani Lin,&nbsp;Xiaoli Wang","doi":"10.1016/j.jpcs.2025.112842","DOIUrl":"10.1016/j.jpcs.2025.112842","url":null,"abstract":"<div><div>Mixed ionic-electronic conductor (MIEC) materials have widespread applications in fuel cells, all-solid-state battery electrode interface modification materials, and memory devices. Here, we reveal the two-dimensional superionic conduction between graphene-like B–C layers in the Ca–B–C (Ca₂BC₁₁, CaBC₅, CaB₂C₄, and CaB₃C₃) compounds. Through molecular dynamics simulations driven by high-precision machine learning potentials, which can be tuned within the range of 900–2100 K with defect concentrations as high as 4.8 %. We discovered that the vacancy mechanism between the hexagonal prism drives its superionic diffusion. The ratio of B and C within the framework can modify the covalent (ICOHP) and ionic (Bader) interactions between the compound and Ca²⁺, along with the interlayer spacing, thereby significantly influencing the superionic transition temperature. Furthermore, the superionic behavior across multiple phases obviates the need for synthesizing pure-phase materials. With excellent thermal and mechanical stability, these compounds of varying compositions are prospective candidates for high-temperature-resistant electrodes and interface enhancement materials and possess potential applications in many extreme conditions.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112842"},"PeriodicalIF":4.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144072489","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":"Sub-10 nm energy-efficient tunnel FETs based on MoSi2N4 monolayer","authors":"Hamidreza Ghanbari Khorram ,&nbsp;Samad Sheikhaei ,&nbsp;Shoeib Babaee Touski ,&nbsp;Alireza Kokabi","doi":"10.1016/j.jpcs.2025.112796","DOIUrl":"10.1016/j.jpcs.2025.112796","url":null,"abstract":"<div><div>The MoSi<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> monolayer is investigated as a channel material for sub-10 nm Tunnel Field-Effect Transistors (TFETs) to overcome the limitations of CMOS technology in power consumption and scaling. Following the Non-Equilibrium Green’s Function (NEGF) formalism, the study investigates key performance parameters that comprise ON-state current (<span><math><msub><mrow><mi>I</mi></mrow><mrow><mtext>ON</mtext></mrow></msub></math></span>), OFF-state current (<span><math><msub><mrow><mi>I</mi></mrow><mrow><mtext>OFF</mtext></mrow></msub></math></span>), ON/OFF current ratio, and sub-threshold swing (<span><math><mrow><mi>S</mi><mi>S</mi></mrow></math></span>). Tensile strain (+2%) enhances <span><math><msub><mrow><mi>I</mi></mrow><mrow><mtext>ON</mtext></mrow></msub></math></span>, while compressive strain (-2%) reduces <span><math><msub><mrow><mi>I</mi></mrow><mrow><mtext>OFF</mtext></mrow></msub></math></span> significantly, leading to a very high ON/OFF ratio. The <span><math><mrow><mi>S</mi><mi>S</mi></mrow></math></span> is measured around 14 mV/dec below the Boltzmann limit of conventional FETs. The <span><math><mi>n</mi></math></span>-TFET and <span><math><mi>p</mi></math></span>-TFET structures are explored through I–V characteristics, and an inverter gate is examined, demonstrating the potential of the material for logic applications. The obtained low OFF-current and <span><math><mrow><mi>S</mi><mi>S</mi></mrow></math></span> values for sub-10 nm channel length suggest that MoSi<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>N<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>-based TFET is a promising option for the next-generation nanoelectronics with high performance, low static power consumption, and energy efficiency.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112796"},"PeriodicalIF":4.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942483","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":"Significant enhancement of the negative electrocaloric effect in Mn-doped PbHfO3 films","authors":"Yongqing Zhao ,&nbsp;Wenhua Li ,&nbsp;Xingui Tang ,&nbsp;Zhifei Jian ,&nbsp;Yongxi Liang ,&nbsp;Renkai Zhao ,&nbsp;Kaijie Chen ,&nbsp;Yanping Jiang ,&nbsp;Xiaobin Guo ,&nbsp;Kai Yan","doi":"10.1016/j.jpcs.2025.112857","DOIUrl":"10.1016/j.jpcs.2025.112857","url":null,"abstract":"<div><div>With the rapid development of artificial intelligence, the demand for refrigeration in large-scale integrated circuits is steadily increasing. The electrocaloric effect (ECE), recognized as a core mechanism of emerging solid-state refrigeration technologies, has garnered significant attention. In this study, Pb_1-<em>x</em>Mn_<em>x</em>HfO₃ (PMH-100<em>x</em>) films with a high negative electrocaloric effect (NECE) were fabricated. Further research reveals that the enhancement of the NECE in PMH-100<em>x</em> films results from the incorporation of Mn²⁺ into PbHfO₃ (PHO). Mn²⁺ doping obviously improves the antiferroelectric-ferroelectric (AFE-FE) phase transition behavior, leading to the enhanced NECE performance. Experimental findings indicate that the PHO film with a Mn²⁺ doping concentration of 0.5 % exhibits the highest NECE performance. In PMH-0.5 film, it achieves ΔS = 15.1 J K⁻¹ kg⁻¹ and ΔT = −18.8 K at 60 °C under 533 kV/cm, representing a 33.3 % improvement compared to the pure PMH-0.0 sample. Furthermore, it was demonstrated that varying Mn²⁺ doping concentrations induces a transition from NECE to positive electrocaloric effects (PECE) in the samples. For instance, high PECE were observed in PMH-1.0 and PMH-2.0 films, with corresponding ΔT values of 9.4 K and 15.5 K, respectively. This transformation has considerable practical implications for refrigeration technologies that combine NECE and PECE. The present research provides a promising candidate material for solid-state refrigeration in integrated circuits.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112857"},"PeriodicalIF":4.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948071","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 catalyst loading on nickel foam substrates for monoclinic NaBiO2 towards OER applications","authors":"Mishkat Majeed ,&nbsp;Abhinav Kumar ,&nbsp;Sarah A. Alsalhi ,&nbsp;Jayanti Makasana ,&nbsp;Rekha M. M ,&nbsp;G. Senthil Kumar ,&nbsp;Mohammed A. Al-Anber ,&nbsp;Sankar Narayan Das ,&nbsp;Rahul Raj Chaudhary ,&nbsp;Ankit D. Oza","doi":"10.1016/j.jpcs.2025.112847","DOIUrl":"10.1016/j.jpcs.2025.112847","url":null,"abstract":"<div><div>Recent decades have seen significant advancements in investigating binary metal oxides, especially regarding their use in electrocatalysis. Nonetheless, investigations into delafossite-type oxides (DOs), particularly Bi-based variations like NaBiO_2, are constrained by their complex nature, structural variety and formation issues. This work presents an innovative synthesis approach to producing monoclinic-phase NaBiO₂ by a straightforward and scalable co-precipitation technique. It emphasizes its applications as a remarkably stable and active electrocatalyst for the oxygen evolution reaction (OER). The key advancement is in the specific modification of catalyst loading to alter the material's surface characteristics, exhibiting electrochemically advantageous crystal characteristics. The optimized NaBiO₂ sample, produced under regulated loading circumstances, shows a distinctive flower-like petal shape, a large surface area and improved durability. Electrochemical investigation demonstrates exceptional OER activity, characterized by a low overpotential (η) of 243 mV, a minimal Tafel slope (35 mV/dec) and sustained stability exceeding 50 h at a 10 mA/cm² current density (C_d). The sample has an extraordinarily high electrochemically active surface area (ECSA) of 2022.25 cm² and an impressively minimal charge transfer resistance (R_ct) of 0.26 Ω. This study establishes a first comprehensive interaction between NaBiO₂ catalyst loading and OER efficiency, presenting a novel approach to optimizing delafossite-type oxides for energy-related applications. The results enhance the fundamental comprehension of Bi-based delafossite electrocatalysts and facilitate their widespread use in green energy conversion strategies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112847"},"PeriodicalIF":4.3,"publicationDate":"2025-05-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143942482","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":"Optimizing anti-reflection and surface passivation for n-type back-contact back-junction silicon solar cells using SiNx/SiON stack layers: Insights from quokka simulation","authors":"Vinh-Ai Dao ,&nbsp;Phuong T.K. Nguyen ,&nbsp;Minkyu Ju ,&nbsp;Hong-Thuy Do ,&nbsp;Van-Thanh Nguyen-Le ,&nbsp;Chi-Hieu Nguyen ,&nbsp;Khanh-Chi Tran-Thi ,&nbsp;Y B.N. Tran ,&nbsp;Huong Thi Thanh Nguyen ,&nbsp;Thanh Thuy Trinh ,&nbsp;Junsin Yi","doi":"10.1016/j.jpcs.2025.112841","DOIUrl":"10.1016/j.jpcs.2025.112841","url":null,"abstract":"<div><div>The back-contact back-junction (BC BJ) cell configuration's unique design, with the emitter and rear contact on the back, allows for easier and more effective carrier collection from the rear. This study utilized the non-vacuum break method to create SiN_x/SiON dual layers; these layers were then used as both an anti-reflection and passivation layer to enhance the performance of the BC BJ cells. Both experimental and simulation approaches were employed to optimize these performances. By integrating the advantageous characteristics of the SiN-rich SiN_x layer and the SiON layer, the stacked SiN_x/SiON layer demonstrates remarkably low surface recombination with an average surface reflectance of 3.95 % and 5 cm/s, respectively. Through simulation, introducing the SiN_x/SiON stack on the front side of the BJ BC results in an increase of up to 3.4 mA/cm2 in short-circuit current density and 26 mV in open-circuit voltage, as compared to using a single SiN_x layer. The incorporation of the SiN_x/SiON stack resulted in an approximately 14.59 % efficiency enhancement for BJ BC solar cells. This success motivates further research into non-vacuum-based optimization techniques for BJ BC cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112841"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143948072","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":"Silicon, carbon, boron nitride nanocages and their halogen doped derivatives as anodes in metal-ion battery","authors":"Meina Zhang ,&nbsp;Lixin Liu ,&nbsp;Chunzhe Li","doi":"10.1016/j.jpcs.2025.112844","DOIUrl":"10.1016/j.jpcs.2025.112844","url":null,"abstract":"<div><div>The capacities of C₈₀, F–C₈₀, Br–C₈₀, Ge₈₀, F–Ge₈₀, Br–Ge₈₀, Si₆₀, F–Si₆₀, Cl–Si₆₀, C₆₀, F–C₆₀, Cl–C₆₀, B₃₀N₃₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ nanocages in batteries have been examined to propose the acceptable anode materials. The E_cohesive and E_adsorption of C₈₀, F–C₈₀, Br–C₈₀, Ge₈₀, F–Ge₈₀, Br–Ge₈₀, Si₆₀, F–Si₆₀, Cl–Si₆₀, C₆₀, F–C₆₀, Cl–C₆₀, B₃₀N₃₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ nanocages have been calculated. The E_adsorption of F, Br and Cl on C₈₀, Ge₈₀, Si₆₀, C₆₀, B₃₀N₃₀ are −9.02, −9.32, −9.70, −9.90, −8.03, −8.24, −7.73, −7.99, −8.32 and −8.49 eV, respectively. Results shown that the F, Cl and Br doped on nanocages can be increased the E_cohesive and stability of nanocages. The Ge₈₀, Si₆₀ and B₃₀N₃₀ nanocages in batteries have higher capacities than C₆₀ nanocage. The V_cell of C₈₀, F–C₈₀, Br–C₈₀, Ge₈₀, F–Ge₈₀, Br–Ge₈₀, Si₆₀, F–Si₆₀, Cl–Si₆₀, C₆₀, F–C₆₀, Cl–C₆₀, B₃₀N₃₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ nanocages in Li- and K-ion batteries are 2.55, 2.59, 2.61, 2.71, 2.75, 2.78, 2.25, 2.29, 2.31, 2.18, 2.22, 2.24, 2.32, 2.36 and 2.38 V, respectively. The Mg-ion batteries have higher capacities than K- and Li-ion batteries. The F, Cl and Br doped on nanocages have the highest V_cell and C_theory values. The F–Si₆₀, Cl–Si₆₀, F–B₃₀N₃₀ and Cl–B₃₀N₃₀ are proposed as effective materials to utilize in Li-, Mg- and K-ion batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"206 ","pages":"Article 112844"},"PeriodicalIF":4.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144071460","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}