Chemical Physics最新文献

{"title":"Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT","authors":"Ahmad Ali ,&nbsp;Haris Haider ,&nbsp;Sikander Azam ,&nbsp;Muhammad Talha ,&nbsp;Muhammad Jawad ,&nbsp;Imran Shakir","doi":"10.1016/j.chemphys.2025.112925","DOIUrl":"10.1016/j.chemphys.2025.112925","url":null,"abstract":"<div><div>Using density functional theory, the structural, electronic, optical, and thermoelectric properties of Sc₂BeX₄ (X = S, Se) chalcogenides were investigated for energy applications. Both compounds are dynamically and thermodynamically stable with negative formation energies (−2.6 eV for Sc₂BeS₄ and − 2.2 eV for Sc₂BeSe₄). They exhibit direct band gaps: 1.8 eV (S) and 1.2 eV (Se) via TB-mBJ, suggesting strong visible light absorption. Optical parameters reveal high static dielectric constants (9 and 16.5), peak absorption at ∼13.5 eV, and reflectivity under 30 %. Thermoelectric analysis shows p-type behavior with Seebeck coefficients up to 2.5 × 10⁻⁴ V/K and electrical conductivities of 2.45 × 10¹⁸ and 1.91 × 10¹⁸ (Ω m s)⁻¹ at 300 K. The power factors reach 1.25 × 10¹¹ W/K² m s, and ZT values attain 0.80 at 800 K. Debye temperatures (420 K for S, 360 K for Se) suggest low lattice thermal conductivity. These results designate Sc₂BeX₄ as promising candidates for photovoltaic and thermoelectric applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112925"},"PeriodicalIF":2.4,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles computations on the structural, elastic, mechanical, electronic, optical, and thermal properties of doped halide perovskites CsSnCl3-xBrx (x = 0, 1, 2, 3) with cubic and tetragonal symmetries: A (DFT-GGA-mBJ)-based investigation","authors":"M. Musa Saad H.-E. ,&nbsp;B.O. Alsobhi ,&nbsp;A. Almeshal","doi":"10.1016/j.chemphys.2025.112921","DOIUrl":"10.1016/j.chemphys.2025.112921","url":null,"abstract":"<div><div>Doped halide perovskites CsSnCl_3-xBr_x (x = 0, 1, 2, 3) with semiconductor nature are promising inorganic materials for solar cells and photovoltaics and other optoelectronic devices, having high absorption and structural stability and less toxicity. Herein, we have investigated the structural, elastic, mechanical, thermal, optical, and electronic properties of CsSnCl_3-xBr_x using GGA-PBE and TB-mBJ approximations. The crystal structure of CsSnCl_3-xBr_x with cubic (Pm-3 m) and tetragonal (P4/mmm) symmetries depends on the x value, which influences their essential physical properties. The computed lattice constants are in good agreement with the previous reports. The results obtained in this study show that all these CsSnCl_3-xBr_x have semiconductor nature with a direct band gap that lies in the visible range (<span><math><msub><mi>E</mi><mi>g</mi></msub></math></span> = 0.895–1.749 eV). All compounds of CsSnCl_3-xBr_x are mechanically stable with inherent ductility and a Debye temperature <span><math><msub><mi>θ</mi><mi>D</mi></msub></math></span> of 97.4–171.1 K. Also, the optical computations reveal high absorption power in the visible-ultraviolet range.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112921"},"PeriodicalIF":2.4,"publicationDate":"2025-08-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144933673","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Darboux transformation coupled quantum adiabatic switching: A viable way for simultaneous generation of eigen spectra","authors":"Meghna Bhattacharyya ,&nbsp;Susmita Kar","doi":"10.1016/j.chemphys.2025.112923","DOIUrl":"10.1016/j.chemphys.2025.112923","url":null,"abstract":"<div><div>This article endeavours to provide a methodological development for generation of eigen- spectrum of given quantum mechanical potential, employing a combination of Darboux transformation and quantum adiabatic switching theorem, bypassing direct solution of Schrödinger equation. Here, Darboux potential is derived directly from Riccati equation, a first-order non-linear differential equation, and from that Darboux potential, the ground eigen-state is generated. Considering that ground eigen-state as initial wave-function in the adiabatic switching process, ground eigen-state of the partner Hamiltonian is obtained. Subsequently, applying proper Darboux charge operator, first excited eigen-state of the initial Hamiltonian is procured. Repetition of the process of switching and execution of Darboux operator leads to simultaneous generation of eigen-spectra for both Darboux partners. Application of the proposed method in model potentials yields results, qualitatively consistent with known observations. Moreover, calculation of quantum information entropy during switching leads to estimation of change in thermodynamic entropy for corresponding physical processes.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112923"},"PeriodicalIF":2.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144933672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermodynamic, acoustic and spectroscopic investigation of choline salicylate ternary mixtures with sodium salts over temperature range 288.15–318.15 K","authors":"Mashahid Hussain Choudhary ,&nbsp;Nabaparna Chakraborty ,&nbsp;Kailash Chandra Juglan","doi":"10.1016/j.chemphys.2025.112918","DOIUrl":"10.1016/j.chemphys.2025.112918","url":null,"abstract":"<div><div>This study explores molecular interactions in ternary mixtures of (choline salicylate + water + and trisodium citrate /sodium nitrate) by measuring density and sound velocity at four temperatures and varying concentrations. Thermoacoustic parameters were calculated to understand solute–solvent interactions. Relative association and relaxation strength were analyzed to assess molecular aggregation and structural rearrangements. FTIR analysis of binary and ternary mixtures of choline salicylate with salts further revealed bonding characteristics. The findings offer insights into intermolecular forces and solvation dynamics, aiding the development of efficient pharmaceutical processes and promoting environmentally sustainable practices. The study contributes to scientific knowledge and supports key Sustainable Development Goals (SDGs).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112918"},"PeriodicalIF":2.4,"publicationDate":"2025-08-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Regulation of ESIPT process in (E)-N′-(5-bromo-2-hydroxybenzylidene)-4-hydroxybenzohydrazide molecules by different solvent polarity environments","authors":"Ying Zhao,&nbsp;Tiantian Qiao,&nbsp;Xin Xin,&nbsp;Hongbin Zhuang,&nbsp;Wei Shi","doi":"10.1016/j.chemphys.2025.112922","DOIUrl":"10.1016/j.chemphys.2025.112922","url":null,"abstract":"<div><div>Recently, a novel probe was synthesized experimentally and found to exhibit different photophysical behaviors in various solvents. Our work focus on elucidating the mechanism underlying this phenomena by density functional theory (DFT) and the time-dependent density functional theory (TD-DFT) methods. The strength of hydrogen bonds increased in all four solvents after photoexcitation, with a gradual decrease from n-Heptane, Trichloromethane (CHCl₃), Methanol (MeOH) to water. This trend aligns with the energy barrier changes obtained by scanning the potential energy surface(PES), which indicates that the polarity of the solvent can affect the strength of hydrogen bonds, thereby further influencing the ease of proton transfer. Additionally, the simulation of electron spectra validates the reliability of the theoretical method. The electron-hole analysis confirms that higher solvent polarity negatively affects the ESIPT process at the microscopic level. Our work provides some ideas for designing and synthesizing fluorescent probes through excited state intramolecular proton transfer (ESIPT) operation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112922"},"PeriodicalIF":2.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144926166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles calculations to investigate structural, mechanical, electronic, optical and transport properties of lead-free Ba₂BSbO₆ (B = as, Y) double perovskite oxides","authors":"Mouad Ben-nana,&nbsp;Marouane Archi,&nbsp;Abderrahman Abbassi,&nbsp;Elhadadi Benachir","doi":"10.1016/j.chemphys.2025.112920","DOIUrl":"10.1016/j.chemphys.2025.112920","url":null,"abstract":"<div><div>In this study, a comparative first-principles investigation of the double perovskite oxides Ba₂AsSbO₆ and Ba₂YSbO₆ was carried out. Using density functional theory (DFT), we analyzed the band structures, elastic constants, optical behavior, and thermoelectric responses of the compounds. The results confirm the stability of both materials in a cubic structure (Fm3̅m), with lattice constants of 8.3622 Å for Ba₂AsSbO₆ and 8.4005 Å for Ba₂YSbO₆. Electronic structure analysis reveals that Ba₂BSbO₆ (B = As, Y) exhibits an indirect band gap, with values of 1.141 eV for Ba₂AsSbO₆ and 4.582 eV for Ba₂YSbO₆. Ba₂AsSbO₆ displays strong absorption in the visible and ultraviolet regions, while Ba₂YSbO₆ is suitable for ultraviolet-specific devices. Additionally, thermoelectric analysis suggests that Ba₂AsSbO₆ is well-suited for low-temperature applications, whereas Ba₂YSbO₆ shows promising performance at high temperatures. The complementary electronic and thermoelectric properties of these two materials highlight their potential for integration into a broad range of advanced functional applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112920"},"PeriodicalIF":2.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913747","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational exploration of XV3H8 (X= Li and Na) hydrides for hydrogen storage applications","authors":"Mohammed Taleb ,&nbsp;Youssef Didi ,&nbsp;Aabdellah Ouazzani Tayebi Hassani ,&nbsp;Rodouan Touti ,&nbsp;Abdellah Tahiri","doi":"10.1016/j.chemphys.2025.112916","DOIUrl":"10.1016/j.chemphys.2025.112916","url":null,"abstract":"<div><div>In response to the global energy and environmental challenges, solid-state hydrogen storage using metal hydrides is gaining attention for its safety and high volumetric capacity. In this study, the structural, electronic, mechanical, thermodynamic, and optical properties of vanadium-based hydrides NaV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> and LiV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> are investigated using Density Functional Theory (DFT) with the CASTEP code. The results show negative formation enthalpies and phonon spectra without imaginary modes, confirming their thermodynamic and dynamic stability. Both compounds exhibit metallic behavior and ductile mechanical characteristics. NaV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> presents higher shear and Young’s moduli, while LiV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> has a higher bulk modulus. Optical analysis reveals strong absorption in the ultraviolet region. The gravimetric hydrogen storage capacities are 4.201 wt% for NaV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span> and 4.584 wt% for LiV<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>H<span><math><msub><mrow></mrow><mrow><mn>8</mn></mrow></msub></math></span>, suggesting promising potential for solid-state hydrogen storage applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112916"},"PeriodicalIF":2.4,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144920420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Voltage-dependent dielectric organic semiconductor polyaniline by Yakuphanoglu dielectric method","authors":"Aysegül Dere ,&nbsp;Kadir Demirelli ,&nbsp;Mesut Yalcin ,&nbsp;Shehab A. Mansour ,&nbsp;Fahrettin Yakuphanoglu","doi":"10.1016/j.chemphys.2025.112919","DOIUrl":"10.1016/j.chemphys.2025.112919","url":null,"abstract":"<div><div>Nanostructured polyaniline (PANI) was prepared by in-situ oxidative polymerisation of aniline using ammonium persulfate as oxidant. The synthesized nanostructured polyaniline was investigated by spectroscopic, morphological, electrical and dielectric methods. The nanostructured polyaniline was confirmed by FT-IR, XRD and SEM analyzes. The dielectric properties such as dielectric constant, dielectric loss, dielectric loss factor, AC conductivity, impedance, admittance and Cole–Cole plots for nanostructured polyaniline were analyzed as a function of frequency between 0.1 V and 5.0 V and at room temperature. Nanostructured PANI was found to change the direction of the phase angle above 2 V and after about 2 kHz. The voltage applied to nanostructured polyaniline was found to have an effect on the electrical and dielectric properties. The increase in the dielectric constant measured at room temperature with increasing voltage facilitates the orientation of electrons and increases the polarization associated with the movement of electrons. The dielectric parameters of nanostructured PANI showed that they can be controlled by an applied DC voltage. In this respect, nanostructured PANI is a voltage-dependent dielectric (VDD) material and can be significantly utilized in dielectric applications for capacitors.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112919"},"PeriodicalIF":2.4,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145004704","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Total impedance of the double layer in ethanol at high pressure","authors":"M.V. Kondrin ,&nbsp;A.A. Pronin ,&nbsp;Y.B. Lebed","doi":"10.1016/j.chemphys.2025.112909","DOIUrl":"10.1016/j.chemphys.2025.112909","url":null,"abstract":"<div><div>In this research we propose in analytical form the formula for full electrode polarization impedance measured at high pressures. The main point in this formula is: “electrode polarization does not dominate at sufficiently high frequencies”. Using this principle, we are able to fit the electrode polarization effects and extract static conductivity and dielectric permittivity of the sample from the fit in the low frequency region, both in solid and liquid forms near the melting temperature. Beside that, we obtain the temperature dependence of the double layer exponent and demonstrate this dependence does flatten in the solid form of ethanol in comparison to the liquid state.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112909"},"PeriodicalIF":2.4,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144917974","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Next-generation materials: Comprehensive physical insights into transition metal diborides XB2 (X = Ti, Zr, Hf) via first-principles study for applications in extreme conditions","authors":"Minhajul Islam,&nbsp;Md Murshidul Islam","doi":"10.1016/j.chemphys.2025.112917","DOIUrl":"10.1016/j.chemphys.2025.112917","url":null,"abstract":"<div><div>Transition metal diborides XB₂ (X = Ti, Zr, Hf) have emerged as promising candidates for next-generation ultra-high temperature ceramics (UHTCs) due to their exceptional thermal stability, mechanical hardness, electrical conductivity, and oxidation resistance. In this study, a comprehensive first-principles investigation based on density functional theory (DFT) is conducted to explore the fundamental physical properties of TiB₂, ZrB₂, and HfB₂, targeting their potential application under extreme environments. Most of the properties investigated in this comprehensive study are novel, aiming to provide a comparative understanding among the XB₂ materials. The structural, mechanical, electronic, thermodynamic, elastic, thermophysical, and vibrational properties of these compounds are systematically analyzed. The computed lattice parameters of hexagonal XB₂ exhibit strong consistency with previously reported experimental and theoretical results. All compounds exhibit mechanical and dynamical stability with strong covalent-metallic bonding characteristics. The phonon dispersion and density of states confirm vibrational stability and provide insight into lattice dynamics. Electronic band structures and density of states reveal metallic conductivity (E_g = 0 eV) and non-magnetic ground states. The thermodynamic properties, including Debye temperature, heat capacity, free energy, and melting temperature, suggest robust high-temperature performance. The XB₂ metal diborides exhibit elastic anisotropy and mechanical brittleness, with their hardness following the order: TiB₂ &gt; ZrB₂ &gt; HfB₂. Among them, TiB₂ demonstrates the highest melting point at 3025 K, while ZrB₂ and HfB₂ show slightly lower melting temperatures of 2669 K and 2759 K, respectively. The essential thermodynamic and thermophysical properties of hexagonal XB₂ compounds have been thoroughly investigated for the first time. Remarkably, all three materials demonstrate exceptionally high lattice thermal conductivities at 300 K, measured as 453 Wm⁻¹ K⁻¹ for TiB₂, 302 Wm⁻¹ K⁻¹ for ZrB₂, and 189 Wm⁻¹ K⁻¹ for HfB₂, indicating their strong potential for high-temperature heat management applications. This study highlights the intrinsic superiority of these diborides and their tunable physical responses, affirming their applicability in aerospace, nuclear reactors, and thermal protection systems. Overall, this comprehensive investigation predicts the suitability of XB₂ (X = Ti, Zr, Hf) compounds in high-temperature environments and inspires further experimental validation for practical utilizations.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"600 ","pages":"Article 112917"},"PeriodicalIF":2.4,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144907449","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}