Journal of Physics and Chemistry of Solids最新文献

{"title":"Effects of BaZrO3 on the phase evolution and energy storage capacities of BNT-based lead-free dielectric ceramics","authors":"Thi Hinh Dinh ,&nbsp;Vu Diem Ngoc Tran ,&nbsp;Tu Le Manh ,&nbsp;Jae-Shin Lee","doi":"10.1016/j.jpcs.2024.112462","DOIUrl":"10.1016/j.jpcs.2024.112462","url":null,"abstract":"<div><div>High-dielectric permittivity ceramics are widely used in electric circuits, especially capacitors. Recently, Pb-free dielectric ceramic materials have attracted extensive attention because of the toxicity of Pb-based ones. This study investigated the crystal structure and energy capacities of the ternary (1-<em>x</em>-<em>y</em>) (Bi_0.5Na_0.5)TiO₃ -<em>y</em>(Bi_0.5K_0.5)TiO₃ - <em>x</em>BaZrO₃ dielectric ceramics. The studied samples were synthesized using a conventional solid-state reaction method. A dense microstructure and a perovskite structure indicate that all samples are sintered well at 1150 °C. As a function of <em>x</em> and <em>y</em>, the rhombohedral-to-tetragonal phase transition happened in the ceramics, the lattice volume was increased, and the lattice parameter c/a ratio was decreased. The nonergodic relaxor samples, which showed the coexistence of rhombohedral-tetragonal phases, presented large total energy densities and energy loss densities. Besides, the ergodic relaxor samples, which showed a single tetragonal phase, presented large energy storage density and efficiency. At room temperature, the 18BZ4 sample showed the maximum energy storage density of 0.58 J/cm³ at 60 kV/cm, corresponding to the <em>J</em>_storage/<em>E</em>_max value of ∼9.7 × 10⁻³ J/(kV.cm²). In particular, the 18BZ4 sample presented an energy storage variation of ∼10 % in the temperature range of 25–125^oC. The results suggest a potential lead-free ceramic candidate for piezo-capacitor applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112462"},"PeriodicalIF":4.3,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662049","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":"Synthesis of zirconium-based metal-organic framework under mild conditions and its application to the removal of cationic and anionic dyes from wastewater","authors":"Luyao Shen ,&nbsp;Faqiang Guo ,&nbsp;Yundong Hang ,&nbsp;Jingming Yang ,&nbsp;Zhifen Guo ,&nbsp;Wenhui Liang ,&nbsp;Pan Du ,&nbsp;Wenmei Jiao","doi":"10.1016/j.jpcs.2024.112452","DOIUrl":"10.1016/j.jpcs.2024.112452","url":null,"abstract":"<div><div>Water resources contaminated by industrial dyes can pose a significant threat to the environment and human health. Herein, we conducted a study on the removal of cationic and anionic dyes, such as methylene blue (MB) and methyl orange (MO), using MIL-140A, a zirconium-based metal-organic framework. MIL-140A is synthesized in a Schlenk flask at 120 °C, whereas its conventional synthesis route involves a teflon-sealed autoclave at 220 °C, highlighting the cost reduction and lower equipment requirements of the low-temperature synthesis. The structure of MIL-140A is characterized by X-ray diffraction (XRD), thermogravimetric analysis (TGA), scanning electron microscope (SEM), and nitrogen adsorption techniques. The optimal pH for the adsorption of two dyes by MIL-140A is pH 5–8 for MB and pH 3 for MO. The adsorption equilibrium can be reached within 60 min at room temperature, and the adsorption of both dyes on MIL-140A follows pseudo-second-order kinetics and Langmuir isotherm, and the maximum adsorption capacity of MO and MB by MIL-140A were 163.6 and 89.2 mg/g, respectively. Thermodynamic studies indicate an entropy-driven spontaneous process. The adsorption mechanism of MO and MB on MIL-140A is investigated using FT-IR and X-ray photoelectron spectroscopy. The adsorption of MO involves coordination between Zr and sulfonate, while MB adsorption occurs via π-π interactions. Additionally, MIL-140A exhibits better removal efficiency for MO from lithium battery wastewater compared to MB, primarily due to stronger coordination interactions than π-π interactions. These findings demonstrate that MIL-140A is a promising adsorbent for effectively removing both anionic and cationic dyes from water resources.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112452"},"PeriodicalIF":4.3,"publicationDate":"2024-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662048","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 thermoelectric properties of CoTiP half-Heusler via doping with Br-, Se- and Ge atoms using first principle study","authors":"Abir Bouchrit,&nbsp;Kamal Assiouan,&nbsp;Hanan Ziani,&nbsp;El khamkhami Jamal,&nbsp;Abdelfettah Achahbar","doi":"10.1016/j.jpcs.2024.112449","DOIUrl":"10.1016/j.jpcs.2024.112449","url":null,"abstract":"<div><div>The optimization of thermoelectric materials is crucial for advancing energy conversion technologies. This study explores the electrical and thermoelectric properties of Br-, Ge-, and Se-doped CoTiP half-Heusler compounds using the plane-augmented-wave (PAW) method based on Density Functional Theory (DFT) alongside the semiclassical Boltzmann transport equation (BTE) and Debye-Callaway approximation. While previous research has focused on various doping strategies to enhance thermoelectric performance, specific impacts of Br, Ge, and Se doping on the electronic structure of CoTiP remain unexplored. Our analysis reveals that Ge-doped CoTiP exhibits the largest band gap energy of 1.2597 eV, followed by Se- and Br-doped structures with band gaps of 0.8064 eV and 0.678 eV, respectively. The Fermi level shifts towards the conduction band for both Br- and Se-doped alloys while shifting towards the valence band for Ge-doped alloys. Upon doping, we observe significant enhancements in the Seebeck coefficient and electrical conductivity. Power factor (S²σ) enhancements range from 0.01611 W/m K² for CoTiP_0.875Br_0.125, 0.03445 W/m K² for CoTiP_0.875Se_0.125 and finally, 0.04191 W/m K² for CoTiP_0.875Ge_0.125, surpassing undoped material values by up to 93 %. Finally, the optimal value of figure of merit (ZT) increases to 0.65, 0.57, and 0.2 at 900 K, achieved by doping Ge, Se and Br, respectively, at the P site, with performance gain about 92 %. Hence, doping has optimized the thermoelectric performance of the CoTiP half-Heusler.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112449"},"PeriodicalIF":4.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142662047","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":"Synthesis and thermoluminescence characterization of β-irradiated MgB4O7 phosphor co-doped with Dy and Na","authors":"Sera İflazoğlu ,&nbsp;Vural Emir Kafadar ,&nbsp;Ayşen Yilmaz","doi":"10.1016/j.jpcs.2024.112450","DOIUrl":"10.1016/j.jpcs.2024.112450","url":null,"abstract":"<div><div>This study presents the successful synthesis of Dy and Na co-doped polycrystalline MgB₄O₇ phosphor via solid-state synthesis, followed by its thermoluminescence (TL) characterization after β-irradiation. The crystal structure of the synthesized phosphor was confirmed through X-ray diffraction (XRD) analysis. The vibrational frequencies of the atomic/ionic bonds in the crystal lattice were examined using Fourier Transform Infrared (FT-IR) spectroscopy, while Scanning Electron Microscopy (SEM) was employed to investigate the morphological features of the MgB₄O₇:Dy,Na compound. Transmission Electron Microscopy (TEM) analysis was conducted to observe the structural characteristics and homogeneity in MgB₄O₇:Dy,Na. Furthermore, the thermoluminescence behavior of the phosphor was thoroughly assessed, revealing a TL glow curve comprising at least four distinct peaks, with the main dosimetric peak observed at approximately 200 °C. Repeatability and fading analyses indicate that this phosphor holds significant potential for application in radiation dosimetry under β-irradiation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112450"},"PeriodicalIF":4.3,"publicationDate":"2024-11-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653064","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":"Rational design of mesoporous NiWO4 / Co3O4/ g-C3N4 based heterostructure for high performance asymmetric supercapacitors","authors":"K.R. Hariprasath ,&nbsp;M. Priyadharshini ,&nbsp;P. Shanmugam ,&nbsp;P. Balaji ,&nbsp;R. Thangappan ,&nbsp;T. Pazhanivel","doi":"10.1016/j.jpcs.2024.112439","DOIUrl":"10.1016/j.jpcs.2024.112439","url":null,"abstract":"<div><div>Herein we have designed a nickel-based tungsten oxide as a cathode material for hybrid supercapacitor owing to its better theoretical capacitance values. However, the material lacks good conducting behaviour and rate capability which affect its extensive utilisation as electrode material. In order to overcome the defects heterostructure composite was designed to enhance its electrochemical behaviour. The prepared materials were characterised with several physiochemical and electrochemical techniques. The ternary nanocomposite has portrayed cube like morphology with mesoporous nature. In specific, the ternary composite in three electrode cell have delivered a high specific capacitance of 819 F/g at 1 A/g when compared to other materials and retained a initial capacitance of 91 % after 5000 charge discharge cycles. Then an asymmetric hybrid supercapacitor with NiWO₄/Co₃O₄/g-C₃N₄ as positive electrode and rGO as negative electrode in 3 M PVA-KOH electrolyte using Swagelok cell was assembled. The fabricated device exhibited a specific capacitance of about 113 F/g at 1 A/g in the potential of 1.4V with a specific energy of 35 Wh/kg at an specific power of 1500 W/kg. Further the device exhibited a better cycle life of 93 % even after 10000 cycles. Thus, the transition metal tungstate based heterostructure could be employed as a potential electrode material for efficient supercapacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112439"},"PeriodicalIF":4.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653065","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":"Numerical simulation to optimize the photovoltaic performances of Cu2ZnSnS4 solar cell with Cu2NiSnS4 as hole transport layer","authors":"Md. Raton Ali,&nbsp;Tanvir Mahtab Khan,&nbsp;Nurjahan-Ara,&nbsp;Sheikh Rashel Al Ahmed","doi":"10.1016/j.jpcs.2024.112448","DOIUrl":"10.1016/j.jpcs.2024.112448","url":null,"abstract":"<div><div>Cu₂ZnSnS₄ (CZTS) has been taken as an encouraging absorber material for photovoltaic (PV) device applications due to its earth-abundant composition, favorable bandgap, and non-toxicity. However, the recombination losses at both front and back interfaces in the heterojunction CZTS solar cells provide poor efficiency and open-circuit voltage (V_oc). In this study, we have designed and investigated heterojunction CZTS-based solar cell employing Cu₂NiSnS₄ (CNTS) as hole transport layer (HTL) and tungsten disulfide (WS₂) as buffer layer. A novel solar cell structure of Ni/CNTS/CZTS/WS₂/FTO/Al has been designed numerically by utilizing the one-dimensional solar cell capacitance simulator (SCAPS-1D). At first, we have verified an experimental structure (Mo/CZTS/CdS/ZnO) with conversion efficiency of 8.38 % without HTL numerically with the help of the SCAPS-1D simulator for the validation purposes. A comparison of the PV performances among different HTLs is provided. It is revealed that the addition of HTL at rear side of the CZTS cell minimizes the carrier recombination, thus improving the device outputs. Also, the lower lattice mismatch between the proposed CNTS HTL and CZTS absorber compared to other HTLs further results in better performances. In addition, a ‘spike like’ band orientation at the CZTS/WS₂ interface helps to increase PV outputs by reducing the carrier recombination loss. The output of proposed CZTS heterojunction TFSC is further examined by changing different parameters including thickness, doping concentration, bulk and interface defect densities, temperature, cell resistances, and metal work function. In this work, an optimized thickness for CZTS absorber is found to be 1.0 μm for the cost-effective PV device. A maximum efficiency of 30.26 % including V_oc of 1.08 V, short-circuit current density (J_sc) of 31.75 mA/cm², and fill-factor (FF) of 88.04 % is achieved numerically. Therefore, these findings will help to researchers for designing Cd-free, low-cost, environmentally friendly, and highly efficient CZTS heterojunction TFSC.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112448"},"PeriodicalIF":4.3,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653063","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 investigation of transition metal (Cr, Fe)-Doped AlN in a rocksalt structure: A DFT study on physical properties","authors":"Fatima Elhamra ,&nbsp;Mourad Rougab ,&nbsp;Ahmed Gueddouh","doi":"10.1016/j.jpcs.2024.112442","DOIUrl":"10.1016/j.jpcs.2024.112442","url":null,"abstract":"<div><div>This study presents first-principles computations to explore the structural, electronic, optical, elastic, vibrational, and thermodynamic properties of Aluminum Nitride (AlN) doped with the transition metals Chromium (Cr) and Iron (Fe) in the rocksalt structure. Using spin-polarized density functional theory (DFT) within the CASTEP code, we applied GGA-PBE, GGA + U, and HSE06 approximations for exchange-correlation functions. Our results reveal that Cr doping transforms AlN into a dilute magnetic semiconductor (DMS), while Fe doping induces a transition to a metallic state. Both Al₀.₇₅Cr₀.₂₅N and Al₀.₇₅Fe₀.₂₅N exhibit strong covalent bonding, contributing to enhanced hardness. The substantial increase in static dielectric constant and refractive index suggests strong optical responses. Furthermore, our analysis confirms the mechanical and dynamic stability of these compounds. Al₀.₇₅Cr₀.₂₅N is a promising candidate for electronic and spintronic applications, whereas Al₀.₇₅Fe₀.₂₅N, with its high conductivity, is well-suited for magnetic storage devices and electrical contacts. Our findings for AlN are consistent with prior theoretical and experimental data, while the results for Al₀.₇₅Cr₀.₂₅N and Al₀.₇₅Fe₀.₂₅N offer novel insights for future research.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112442"},"PeriodicalIF":4.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653021","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":"Surface engineering of LiV3O8 with carbon quantum dots for enhanced electrochemical performance in sodium ion batteries","authors":"Lingling Xie ,&nbsp;Yu Niu ,&nbsp;Limin Zhu ,&nbsp;Qing Han ,&nbsp;Xuejing Qiu ,&nbsp;Xiaoyu Cao","doi":"10.1016/j.jpcs.2024.112445","DOIUrl":"10.1016/j.jpcs.2024.112445","url":null,"abstract":"<div><div>LiV₃O₈ (LVO), a prominent layered oxide that has been extensively studied in lithium-ion batteries (LIBs), faces several challenges such as insufficient conductivity, irreversible phase transitions, structural collapse, and capacity degradation during charge-discharge cycles. These obstacles are further exacerbated in the context of sodium-ion batteries (SIBs), resulting in compromised cycle stability and rate performance, thereby hindering its application in SIBs. In this research, LVO/CQDs composites were efficiently prepared via a facile sonochemical method using carbon quantum dots (CQDs) modification. The uniform dispersion of CQDs on the LVO surface, while preserving its bulk structure, enhances electronic conductivity and cycle stability, Coulombic efficiency, and rate capability through morphology and dimensional optimization. In particular, the LVO/10%CQDs cathode exhibits an initial discharge capacity of approximately 185.4 mAh g⁻¹ at 30 mA g⁻¹ and retains 116.5 mAh g⁻¹ after 250 cycles, demonstrating remarkable cycling stability and rate capability. The integration of CQDs boosts the conductivity of LVO, reduces the internal resistance, increases the pseudo-capacitance contribution, enhances the Na⁺ diffusion coefficient, and significantly improves the electrochemical performance. Overall, this research presents a viable surface modification approach to enhance the electrochemical performance of layered metal oxides, potentially alleviating the challenges faced by LVO in SIBs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112445"},"PeriodicalIF":4.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653025","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 B6P6X (X=As, Sb) monolayers for antiferromagnetic spintronics and hydrogen storage","authors":"Yusuf Zuntu Abdullahi ,&nbsp;Ikram Djebablia ,&nbsp;Sohail Ahmad","doi":"10.1016/j.jpcs.2024.112431","DOIUrl":"10.1016/j.jpcs.2024.112431","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Embedding foreign atoms into porous two-dimensional (2D) materials has emerged as a promising strategy to tailor their electronic, magnetic, and adsorption properties, enabling promising applications in energy storage and spintronics devices. In this work, spin-polarized density functional theory (DFT) calculations were employed to investigate the ground state properties and hydrogen (H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;) storage of interstitially X = As and Sb atom doped &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;) graphenylene monolayers. The resulting &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; (X = As, Sb) monolayers exhibit very good mechanical, dynamical, and thermal stabilities with antiferromagnetic (AFM) ground states. Electronic structure calculations reveal AFM semiconducting behavior for both monolayers, with indirect/direct band gaps of 0.71/0.60 eV (PBE) and 2.19/2.14 eV (HSE06) for &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;A&lt;/mi&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;/&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;, respectively. All &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; monolayers exhibit an in-plane easy magnetization axis. The obtained Berezinskii–Kosterlitz–Thouless transition (BKT) temperature value of &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; monolayer is 268.74 K. Furthermore, the H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; storage capabilities of these &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;X&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; monolayers were examined. We find that &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;A&lt;/mi&gt;&lt;mi&gt;s&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;S&lt;/mi&gt;&lt;mi&gt;b&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt; monolayers can each adsorb up to 48H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112431"},"PeriodicalIF":4.3,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653428","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":"Electrical and work function-based chemical gas sensors utilizing NC3 and graphene combination","authors":"Mohamed J. Saadh ,&nbsp;Ali Basem ,&nbsp;Jayanti Makasana ,&nbsp;Pawan Sharma ,&nbsp;Luma Hussain Saleh ,&nbsp;Abhishek Kumar ,&nbsp;Tariq J Al-Musawi ,&nbsp;I. Alrekabi ,&nbsp;Abdulrahman A. Almehizia","doi":"10.1016/j.jpcs.2024.112443","DOIUrl":"10.1016/j.jpcs.2024.112443","url":null,"abstract":"<div><div>Research has been conducted on the potential practical uses of heterostructures made of graphene and carbon nitride (NC₃) following their successful synthesis. The remarkable gas sensing properties of these 2D nanosheets have captured significant interest, attributed to distinctive electronic characteristics and exceptional surface-to-volume ratio that are resulted from combination of NC₃ and graphene. In this study, we present a detailed analysis of electronic and structural features of pristine NC₃ and graphene (PG), and their in-plane heterostructures using first-principles density functional theory. Our investigation utilizes the B3LYP and dispersion-corrected van der Waals (vdW) functional WB97XD, along with 6-311G (d, p) basis set. Our findings indicate that the nanosheets we anticipated exhibit robust structural stability, characterized by a desirable cohesive energy. Furthermore, we observed a gradual increase in the bandgap as the concentration of N–C in the nanosheets increases. Additionally, we investigated the adsorption characteristics of these heterostructures towards toxic gas molecules such as SO₂ and CO. Among the studied heterostructures, GNC₃I demonstrated higher adsorption energy (E_ads), with values of approximately −0.283 and −0.491 eV when exposed to SO₂ and carbon monoxide gas molecules respectively. Electronic characteristics, including LUMO and HOMO energy values, energy gap (E_g) between HOMO and LUMO, work function, Fermi level, and conductivity, underwent notable modifications upon SO₂ gas adsorption over nanosheets, except for PG. However, these parameters remained relatively unchanged following carbon monoxide adsorption. Natural bond orbital (NBO) and Mulliken charge analysis demonstrates that there is a transfer of charge from gas molecules to nanosheets. Although nanosheets exhibit slightly higher adsorption energy (E_ads) values for CO gas compared to SO₂ gas, various assessments, including molecular electrostatic potential (MEP) mapping, electronic properties, and charge transfer (CT) analysis, suggest that these nanosheets are superior sensors for detecting SO₂ gas rather than carbon monoxide gas molecules.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112443"},"PeriodicalIF":4.3,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142653429","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}