Journal of Physics and Chemistry of Solids最新文献

{"title":"The invisible hand of pre-adsorbates: Unveiling oxygen's role in sculpting Cu–TiN interfaces","authors":"","doi":"10.1016/j.jpcs.2024.112346","DOIUrl":"10.1016/j.jpcs.2024.112346","url":null,"abstract":"<div><p>Copper (Cu) binding to titanium nitride (TiN) surfaces is important for applications in catalysis, sensing, and electronics. However, achieving controlled and stable Cu attachment remains challenging. In this study, Density Functional Theory with Hubbard U corrections (DFT + U) is employed to investigate how pre-adsorbed oxygen (O) and sulfur (S) influence Cu attachment and the resulting interfacial properties. Contrary to initial expectations, our calculations reveal that the presence of pre-adsorbed O and S significantly weakens the Cu–TiN interface. Direct adsorption of Cu on the TiN surface, without pre-adsorbed species, results in a much higher adsorption energy (−13.94 eV), demonstrating stronger interfacial stability compared to systems with O (−2.06 eV) or S (−1.84 eV) pre-adsorption. Although pre-adsorbed O and S can modify the interface's electronic structure, the introduction of these species ultimately weakens the Cu–TiN interaction rather than enhancing it, as initially hypothesized. Analysis of the density of states (DOS) and charge transfer shows that direct Cu–TiN bonding maintains a more robust interaction, making it more suitable for applications requiring strong metal-ceramic interfaces. These findings highlight the critical role of surface chemistry in controlling the strength of Cu–TiN interfaces. The use of DFT + U calculations provides valuable insights into the bonding mechanisms and electronic changes at these interfaces, informing future design strategies for Cu–TiN systems with tailored properties for advanced technological applications.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142274236","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":"Photocatalytic degradation of Rhodamine B dye over oxygen-rich bismuth oxychloride Bi24O31Cl10 photocatalyst under UV and Visible light irradiation: Pathways and mechanism","authors":"","doi":"10.1016/j.jpcs.2024.112342","DOIUrl":"10.1016/j.jpcs.2024.112342","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Photocatalytic removal of organic pollutants from wastewater has recently garnered significant attention due to its environmental and ecological significance. In this study, a bismuth-rich bismuth oxychloride (Bi&lt;sub&gt;24&lt;/sub&gt;O&lt;sub&gt;31&lt;/sub&gt;Cl&lt;sub&gt;10&lt;/sub&gt;) was synthesized using a single-step solid-state reaction and applied as a photocatalyst for the degradation of rhodamine B in aqueous solution. The photocatalyst was prepared through an eco-friendly solid-state method by mixing bismuth oxide (Bi&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;) and bismuth oxychloride (BiOCl), followed by direct annealing at 600 °C. The synthesized material was characterized through various techniques, including X-ray diffraction (XRD), Fourier-transform infrared (FTIR), Raman spectroscopy, scanning electron microscopy (SEM), Brunauer-Emmett-Teller (BET) surface area analysis, energy dispersive X-ray spectroscopy (EDS), diffuse reflectance, UV–Visible, and photoluminescence (PL) spectroscopies. The electronic structure of the Bi&lt;sub&gt;24&lt;/sub&gt;O&lt;sub&gt;31&lt;/sub&gt;Cl&lt;sub&gt;10&lt;/sub&gt; bulk material was analyzed using Density Functional Theory (DFT).&lt;/div&gt;&lt;div&gt;Rietveld refinement confirmed the formation of a pure monoclinic Bi&lt;sub&gt;24&lt;/sub&gt;O&lt;sub&gt;31&lt;/sub&gt;Cl&lt;sub&gt;10&lt;/sub&gt; phase with the space group P2/c, and the XRD patterns indicated well-crystallized material. SEM revealed micron-sized crystallites, while BET surface area analysis showed a value of 22.546 m²/g, suggesting that a larger surface area could enhance photocatalytic performance. The band gap of the material was determined to be 2.88 eV, with an absorption edge at 430 nm, indicating a promising response to visible light.&lt;/div&gt;&lt;div&gt;The photocatalytic activity of Bi&lt;sub&gt;24&lt;/sub&gt;O&lt;sub&gt;31&lt;/sub&gt;Cl&lt;sub&gt;10&lt;/sub&gt; was demonstrated by the degradation of rhodamine B (RhB), with complete degradation achieved in 90 min under UV light. Under visible light, 98 % degradation efficiency was reached after 180 min. Kinetic studies showed that the degradation followed a pseudo-first-order model. Optimal conditions for maximum degradation were found at a solution pH of 5, a catalyst concentration of 1 g/L, and a dye concentration of 5 mg/L. Remarkably, the photocatalyst exhibited excellent reusability, maintaining high efficiency over five cycles, with only a slight decrease from 100 % to 90 %.&lt;/div&gt;&lt;div&gt;Trapping experiments identified that reactive species such as superoxide radicals (∙O&lt;sub&gt;2&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt;) and hydroxyl radicals (∙OH) played key roles in the photocatalytic process. The possible reaction mechanism was proposed, and degradation products were monitored using liquid chromatography-mass spectrometry (LC-MS), allowing for the elucidation of the degradation pathways of RhB. Additionally, the photocatalyst's effectiveness was tested on Methyl Orange (MO) and Methylene Blue (MB), achieving nearly 100 % degradation for MO and 41 % for MB under UV light. This research highlights the significant potential of Bi&lt;sub&gt;24&lt;/sub&gt;O&lt;sub&gt;31&lt;/sub&gt;Cl&lt;sub","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142313025","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":"Bilayer graphene, bilayer GeC and graphene/GeC bilayer heterostructure as anode materials for lithium-ion batteries: First-principles calculations","authors":"","doi":"10.1016/j.jpcs.2024.112344","DOIUrl":"10.1016/j.jpcs.2024.112344","url":null,"abstract":"<div><p>There is a great effort to develop the high-efficient anode materials for lithium-ion batteries with high stability and mobility. In this paper, we adopt the first-principles calculations to study the electrochemical properties of Li intercalation within bilayer graphene (BLG), bilayer GeC (BLGeC) and graphene/GeC bilayer heterostructure (BLGGeC) as anode materials. Our calculations disclose the following findings: (1) The interlayer is modulated by the stacking patterns and bilayer species. (2) The most energetically favorite intercalation of the Li atom is achieved in BLG with AA stacking because of the lowest adsorption energy. (3) The descending order of energy barriers is BLGGeC &gt; BLGeC &gt; BLG. The low diffusion barriers of BLG (0.025 eV) and BLGeC (0.09 eV) imply their high charging/discharging rates. Finally, the findings underline that the bilayer is a promising anode material and its electrochemical characteristics can be changed by adjusting the stacking configurations and its species.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142274235","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 Ba substitution on dielectric and magnetic properties in La2MnNiO6 double perovskite","authors":"","doi":"10.1016/j.jpcs.2024.112339","DOIUrl":"10.1016/j.jpcs.2024.112339","url":null,"abstract":"<div><p>This paper reports the synthesis of single-phase La_2-xBa_xMnNiO₆ (x = 0.0 and 0.5) double-perovskite using sol-gel auto-combustion route. ADXRD studies confirm the pure phase formation of the compound with the space group <em>R</em> <span><math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math></span> <em>c</em> and that no other structural transformation was observed even after Ba substitution. FESEM analysis show the formation of uniformly distributed ball-shaped nanoparticles and EDX spectra endorses the stoichiometric composition of the as prepared samples. The existence of mixed oxidation states of Ni and Mn ions is validated by XPS. The dielectric properties studied in the temperature range 100 K–320 K show the enhancement in the dielectric constant and the relaxor nature of the compound upon Ba substitution. The fitting of power law and Arrott's plot validates the presence of short-range ordering i.e. Griffith-like phase. The dielectric and magnetic properties are strongly linked and correlated based on enhanced antisite disorder (∼10 %). The ESR spectroscopy was used to calculate spin relaxation time and verify the existence of double exchange interaction in the compound.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142240548","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":"The increase of the scattering at high electric fields in multilayer ReS2 FETs: Output characteristics and 1/f noise","authors":"","doi":"10.1016/j.jpcs.2024.112340","DOIUrl":"10.1016/j.jpcs.2024.112340","url":null,"abstract":"<div><p>Field-effect transistors (FETs) employing two-dimensional (2D) materials have attracted significant attention as a potential alternative to silicon FETs. Among these materials, multilayer rhenium disulfide (ReS₂) has emerged as a focal point of interest owing to its distinctive direct bandgap properties. While there is extensive research on the electrical characteristics and doping, studies on the changes in electrical properties during scale-down for practical applications are insufficient. In this study, we investigated the mobility reduction of ReS₂ FETs at high drain bias of ReS₂ FETs by comparing the different channel lengths of 0.24 μm and 1.5 μm. A reduction in mobility was observed for the shorter channel length, attributed to the enhanced scattering factor at high electric field. To assess the impact of scattering degradation, we conducted a low-frequency noise analysis at drain-source voltage (V_DS) = 0.4 V and V_DS = 3.0 V for the 0.24 μm length FET. The decrease of the Hooge parameter (α_H) at high V_DS was observed, which was attributed to an augmentation in Coulomb scattering. This study observed mobility degradation under high electrical fields during scale-down and identified the cause of mobility degradation through low-frequency noise analysis. This contributes to scaling down for practical applications of 2D FETs.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142240385","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":"High-performance PSZT-PSMI-PSZS ceramics: Piezoelectric and ferroelectric insights for advanced applications","authors":"","doi":"10.1016/j.jpcs.2024.112338","DOIUrl":"10.1016/j.jpcs.2024.112338","url":null,"abstract":"<div><p>High-performance ferroelectric materials have garnered increased attention due to their exceptional dielectric, piezoelectric, and electrostrictive properties. A solid-state reaction method was used to prepare the perovskite Pb_(1-x)Sm_x[(Zr_0.52Ti_0.48)_0.9(Mo_1/3In_2/3)_0.05(Zn_1/3Sb_2/3)_0.05]O₃ (where x = 0, 0.02, 0.04, 0.06, and 0.08) ceramics, abbreviated PSZT-PSMI-PSZS. Energy-dispersive X-ray spectroscopy (EDX) and Fourier-transform infrared (FT-IR) spectroscopy were employed to verify the elemental composition and molecular structure, respectively. The results showed good agreement between nominal and measured compositions, and indicated structural changes post-calcination, suggesting successful formation of the perovskite phase. Piezoelectric properties were evaluated, revealing the highest piezoelectric coefficient (d₃₃ = 310 pC/N) at x = 0.02, attributed to optimal morphological features and the morphotropic phase boundary effect. This sample also demonstrated the highest electromechanical coupling factors (k_p = 60 %, k₃₁ = 35 %) and the largest impedance resonance frequency difference (Δf = 15.05 kHz). Ferroelectric testing indicated excellent ferroelectric characteristics, with the maximum remanent polarization (P_r = 17.71 μC/cm²) and saturation polarization (P_s = 22.75 μC/cm²) observed at x = 0.02, along with the lowest coercive field (E_c = 10.16 kV/cm). Additionally, this composition exhibited the highest unipolar strain (S_max = 0.17 %) and the inverse piezoelectric coefficient (d∗₃₃ = 427.57 p.m./V). This comprehensive analysis emphasizes the potential of Sm-doped PZT-PMI-PZS ceramics for advanced piezoelectric and ferroelectric applications, particularly at a doping concentration of x = 0.02, where the materials exhibited excellent electrical and mechanical properties.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142240384","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 Er2O3/ZnS as highly competent electrocatalyst for OER application","authors":"","doi":"10.1016/j.jpcs.2024.112341","DOIUrl":"10.1016/j.jpcs.2024.112341","url":null,"abstract":"<div><div>The fabrication of an extremely productive, inexpensive and prominent electrocatalyst is required to improve the slow oxygen evolution reaction (OER). Here, a hydrothermal approach was utilized to fabricate Er₂O₃/ZnS composite as a competent electrode material for the purpose of efficient water splitting. The various analytical tools were used to evaluate morphology, crystallinity, functionality, surface area, and thermal stability of the reported materials. The large surface area of the Er₂O₃/ZnS composite (61.06 m² g⁻¹), makes it a suitable candidate for carrying out the OER process. Moreover, the electrochemical study for Er₂O₃/ZnS composite was conducted on nickel foam (NF) as a substrate to determine the electrolytic nature. The electrochemical study showed that the synthesized composite responds to an impressive overpotential (260 mV) and low Tafel value (40 mV dec⁻¹) at an ideal current density (j) of 10 mA cm⁻². The Er₂O₃/ZnS composite exhibits a reduced onset potential of approximately 1.31 V and exceptional durability of about 30 h. The electrochemical observation suggests that incorporating Er₂O₃ into ZnS resulted in an enlarged surface area and enhanced active regions which reduce the resistance and promote the rapid binding of electrolyte ions. The composite (Er₂O₃/ZnS) developed by this approach can be utilized in various energy conversion and storage applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142319952","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":"The thermoelectric properties of the two-dimensional Nowotny-Juza material NaBeX (X = P, As, and Sb)","authors":"","doi":"10.1016/j.jpcs.2024.112323","DOIUrl":"10.1016/j.jpcs.2024.112323","url":null,"abstract":"<div><p>The two-dimensional <em>β</em>-type Nowotny-Juza phase-filled tetrahedral compound has excellent electrical conductivity, low thermal conductivity and outstanding thermoelectric properties. This study investigated the stability and electronic properties of NaBeX (X = P, As, and Sb) through first-principles calculations. The results demonstrate that these materials are structurally stable and are direct bandgap semiconductors with bandgaps of 0.6542 eV, 0.6549 eV, and 0.6686 eV, respectively. The electrical and thermal transport properties of NaBeX are investigated by combining the deformation potential theory and Boltzmann transport theory. Subsequently, the thermoelectric properties of NaBeX are evaluated at temperatures ranging from 400 to 800 K. The <em>n</em>-type NaBeX materials exhibit large <em>ZT</em> values of 2.48, 2.62, and 1.72. The results of the present study indicate that <em>n</em>-type NaBeX has the potential to be used as a thermoelectric candidate material at temperatures ranging from 400 to 800 K.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142230045","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 optoelectronic and thermoelectric aspects of novel zintl phase SrAg2X2 (X = S, Se, Te) alloys for green energy applications","authors":"","doi":"10.1016/j.jpcs.2024.112337","DOIUrl":"10.1016/j.jpcs.2024.112337","url":null,"abstract":"<div><p>This work comprehensively investigates the solar energy harvesting and thermoelectric capabilities of innovative Zintl phase SrAg₂X₂ (X = S, Se, Te) alloys. Herein, the analysis of the structural, optoelectronic, and thermoelectric characteristics of Zintl SrAg₂X₂ (X = S, Se, Te) compounds has been conducted utilizing the WIEN2k code. The formation energy has been evaluated to elaborate the thermodynamic stability of Zintl compounds. The materials demonstrate characteristics of semiconductors, with anticipated band gap values of 1.78 eV for SrAg₂S₂, 1.63 eV for SrAg₂Se₂, and 1.50 eV for SrAg₂Te₂. The optical characteristics have been examined to assess the potential use of these phases in optoelectronic and photovoltaic systems. The standard Boltzmann transport theory has been used to analyze thermoelectric parameters concerning temperature and chemical potential. Thermoelectric features have also verified the p-type characteristics of these semiconductors. Considerably higher predicted values of the power factor and higher figure of merit demonstrate the capability of thermal energy conversion. Consequently, these outstanding optoelectronic and thermoelectric aspects values indicate that this class of materials may be highly suitable for use in solar and thermoelectric systems.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233849","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":"Structural and physical properties of the MAX phases RE2SX (RE = La ∼ Lu; X=B, C, N) via first-principles calculations","authors":"","doi":"10.1016/j.jpcs.2024.112335","DOIUrl":"10.1016/j.jpcs.2024.112335","url":null,"abstract":"<div><p>MAX phase layered compounds have high temperature stability, excellent mechanical properties, good thermal conductivity and electronic properties. In order to provide a certain theoretical basis for further experimental exploration of the MAX phase with rare-earth (RE) element, a detailed study of the RE₂SX (RE = La∼Lu, X = B, C, N) MAX phase has been performed by using first-principles calculations. The study comprehensively examines the mechanical properties, elastic anisotropy, dynamical stability and thermal properties of the RE₂SX phase, and the results demonstrate that 37 RE₂SX phases satisfied the thermodynamical, mechanical and dynamical stabilities among the 45 compounds. The mechanical properties of the 37 stable phases were systematically analyzed, including bulk modulus, shear modulus, Young's modulus and hardness. Among these phases, La₂SN, Ce₂SB/N, Pr₂SB/N, Nd₂SB/N, Pm₂SB, Sm₂SB, Eu₂SB, and Gd₂SB were identified as exhibiting promising ductility potential. In the RE₂SX carbides, the occupied states on the Fermi level of the RE₂SC phase are very small, with the conduction band is mainly occupied by the valence electrons of the RE and S atoms, suggesting that these carbides exhibit notable electronic characteristics. These results can enhance our understanding of RE₂SX phases and provide valuable guidance for future experimental research.</p></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142173294","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}