Chemical Physics最新文献

{"title":"Scattering of N2 molecules from tungsten surfaces: crystallographic anisotropy effects in the energy exchanges","authors":"Maria Rutigliano ,&nbsp;Fernando Pirani","doi":"10.1016/j.chemphys.2025.112838","DOIUrl":"10.1016/j.chemphys.2025.112838","url":null,"abstract":"<div><div>Elastic and inelastic scattering of nitrogen molecules from tungsten surfaces is studied to understand how crystallographic anisotropy affects the dynamics of fundamental elementary processes involving energy exchange during the collisions that occur under a variety of conditions of applied interest. Gaseous nitrogen molecules, in well-defined low-lying roto-vibrational states and at low-medium collision energies, impinge on two different crystallographic planes of the W surface: (100) and (110). A recently proposed Potential Energy Surface, which accurately accounts for the long-range non-covalent interactions promoting physisorption, has been used in the simulations. It has been found that reflection from the two surface orientations occurs through both direct and indirect mechanisms, with the latter being dominant at low collision energies. The vibrational state of the molecules is preserved after interacting with the gas surface, while significant anisotropy is observed in the behavior of the rotational distributions of the scattered molecules.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112838"},"PeriodicalIF":2.0,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595383","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":"RbNbX₃ (X = cl, Br, I) lead-free halide perovskites: A DFT study of structural, elastic, electronic, and thermoelectric properties for energy applications","authors":"Blaha Lamia Farah ,&nbsp;Khatir Radja ,&nbsp;Ameri Ibrahim ,&nbsp;Kessairi Khadra ,&nbsp;Ameri Mohammed ,&nbsp;Y. Al-Douri","doi":"10.1016/j.chemphys.2025.112843","DOIUrl":"10.1016/j.chemphys.2025.112843","url":null,"abstract":"<div><div>The search for stable lead-free perovskites has gained significant attention as a promising solution to address the toxicity and instability challenges of lead-based counterparts. This investigation comprehensively examines rubidium-based cubic halide perovskites RbNbX₃ (X = Cl, Br, I) using first-principles calculations within the density functional theory framework. Through the full-potential linearized augmented-plane-wave (FP-LAPW) method implemented in WIEN2k, we systematically analyze the structural, elastic, mechanical, electronic, magnetic, and thermoelectric properties. Structural optimization via the Birch-Murnaghan equation of state confirms cubic symmetry with lattice parameters of 5.2049 Å, 5. 4918 Å and 5.8665 Å for RbNbX₃ (X = Cl, Br, I), respectively, and reveals a stable ferromagnetic ground state. Electronic structure calculations using the modified Becke-Johnson (mBJ) potential demonstrate semiconducting behavior with indirect band gaps of 1.023 eV (Cl), 0.866 eV (Br), and 0.710 eV (I), accompanied by a consistent total magnetic moment of ∼3 μB predominantly originating from Nb-4d orbitals. Densities of states are calculated to predict the interaction of orbitals of distinct atoms in the compounds. Mechanical stability is confirmed through elastic constant analysis, with RbNbCl₃ and RbNbBr₃ exhibiting brittle characteristics while RbNbI₃ shows ductile behavior based on Pugh's ratio evaluation. Thermoelectric analysis confirms that RbNbX₃ perovskites exhibit excellent potential for energy conversion applications, demonstrating peak ZT values of 0.99 (100<em>K</em>) for RbNbI₃, 0.86 (500 K) for RbNbBr₃, and 0.8 (900 K) for RbNbCl₃. These high figures of merit arise from their superior Seebeck coefficients (up to 2917 μV/K) and low thermal conductivity. All these findings establish RbNbX₃ perovskites as promising candidates for spintronic and other advanced energy technologies, all within an environmentally friendly framework.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112843"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144595382","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":"Reaction mechanism of methanol on 4H-SiC substrate surface: a density functional theory study","authors":"Jiayu Zhang,&nbsp;Jianlin Sun,&nbsp;Erchao Meng,&nbsp;Daoxin Su,&nbsp;Qianhao Chang","doi":"10.1016/j.chemphys.2025.112849","DOIUrl":"10.1016/j.chemphys.2025.112849","url":null,"abstract":"<div><div>In this study, density functional theory (DFT) methods were employed to systematically investigate the adsorption, dissociation, and subsequent reaction pathways of methanol molecules (CH₃OH) on the C-terminated surface and Si-terminated face of silicon carbide (SiC) cluster models. By optimizing geometric structures, tracing reaction pathways and transition states, analyzing electronic density of states, strong and weak interactions, and bond orders, the detailed reaction mechanisms of methanol molecules on different surfaces of SiC were revealed. The research found that methanol molecules undergo dissociative adsorption on both the Si-terminated surface and C-terminated surface of SiC, with two dissociative pathways existing due to variations in adsorption sites or external conditions. The Si-terminated surface is more reactive compared to the C-terminated surface. These findings provide atomistic insights into surface reactivity, guiding the design of non-aqueous slurries for efficient SiC chemical mechanical polishing (CMP).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112849"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580991","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":"Investigating weak dipole interactions of cyclic nitriles in the gas phase: Theoretical views on molecular stability and reactivity","authors":"Giridhar Baburao,&nbsp;Pranab Chandra Kayal,&nbsp;Gopi Ragupathy","doi":"10.1016/j.chemphys.2025.112831","DOIUrl":"10.1016/j.chemphys.2025.112831","url":null,"abstract":"&lt;div&gt;&lt;div&gt;We investigated hydrogen bonding interactions between cyclic nitriles (C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN, C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN, C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN, C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;6&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN, C&lt;sub&gt;10&lt;/sub&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;7&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN) and Lewis acids/bases (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;O, HCl, HCN, NH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, and C&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;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;), identifying N&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;⋯&lt;/mo&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;O, N&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;⋯&lt;/mo&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;Cl, N&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;⋯&lt;/mo&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;C, and N&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mo&gt;⋯&lt;/mo&gt;&lt;mspace&gt;&lt;/mspace&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;mo&gt;−&lt;/mo&gt;&lt;/math&gt;&lt;/span&gt;N bonds, with nitriles acting as proton acceptors. Among the proton donors, HCl exhibited the strongest interactions due to its highly acidic proton. The bimolecular complexes formed with C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN, C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;4&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN, and C&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;5&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;CN showed enhanced stability, attributed to enhanced electronic effects. Notably, the nitrile molecules examined in this study also possess astrochemical significance, as they have recently been detected in the interstellar medium. A comprehensive analysis of geometrical parameters, interaction energies, vibrational frequency shifts, hyperconjugation, and electron density offered deeper insights into the nature of these interactions and the resulting structural changes. We performed Atoms in Molecules (AIM) analysis to determine electron densities [&lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;ρ&lt;/mi&gt;&lt;mrow&gt;&lt;mo&gt;(&lt;/mo&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;r&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mo&gt;)&lt;/mo&gt;&lt;/mrow&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;] and the Laplacian of electron density [&lt;span&gt;&lt;math&gt;&lt;mro","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"599 ","pages":"Article 112831"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144663521","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":"Tuning the properties of SrI2: A DFT study on the contributions of S and Se doping","authors":"Hafeez Ur Rehman ,&nbsp;Zahid Usman ,&nbsp;M. Usman Abdullah ,&nbsp;Ahmad Usman","doi":"10.1016/j.chemphys.2025.112841","DOIUrl":"10.1016/j.chemphys.2025.112841","url":null,"abstract":"<div><div>Strontium iodide (SrI₂) and S and Se doped variants of it were systematically investigated with the help of density functional theory (DFT), as it was implemented in WIEN2k using GGA-PBE approximation. Supercell of size 2 × 1 × 1 was adopted, which relates to the doping level of 12.5 %. The study targeted such properties as structural, electronic, optical, mechanical, and thermoelectric properties. Electronic band analysis identified direct band gap properties for pure and doped SrI₂, with the respective modified band gap values providing a take on doping in the electronic performance. The total density of states (TDOS) and partial density of states (PDOS) gave more understanding on the electronic behavior. Static refractive index of doped system has been increased up to 2.59 with respect to 2.25 of pristine SrI₂ by optical analysis. Bulk modulus, shear modulus, Young's modulus, B/G ratio as well as Poisson's ratio for mechanical characteristics were measured in order to determine the ductility and stiffness. At the 200–800 K range the thermoelectric calculations indicated an enhanced electrical conductivity and power factor in both S-doped and Se-doped SrI₂, which may have applications in energy.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112841"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144634114","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":"Layer dependent optical properties of γ-graphyne","authors":"Sajid Ali ,&nbsp;Basit Ali ,&nbsp;Sani Abdulkarim ,&nbsp;Mengtao Sun","doi":"10.1016/j.chemphys.2025.112847","DOIUrl":"10.1016/j.chemphys.2025.112847","url":null,"abstract":"<div><div>Stacking two-dimensional (2D) materials vertically provides a distinct platform for creating hybrid materials with adjustable properties. Based on this research study, density functional theory (DFT) was complemented by including van der Waals density function, where γ-graphyne and stacking structures (monolayer, bilayer, tri-layer and bulk forms) were systematically considered. According to our findings, AB stacking is more stable than AA-stacking, with an electrical bandgap that changes depending on the stacking configuration. We found a new two-dimensional (2D) carbon allotrope based on the AB-stacked configuration, which goes beyond conventional van der Waals (vdW) homogeneous stacking. The AB-stacked configuration represents a structurally optimized arrangement with distinct electronic characteristics compared to other stacking forms. Interestingly, tri-layer γ-graphyne can also be used to create various 2D carbon allotropes with unique carbon networks. We observed that bulk γ-graphyne exhibits either semiconductor or metallic behavior, depending on the stacking arrangement. Additionally, the interlayer vdW interactions cause a redshift in the optical absorption peaks for bulk γ-graphyne compared to the monolayer, with notable differences in the spectra for various stacking configurations below 1 eV. These results highlight few-layer γ-graphyne's encouraging potential for developing carbon-based nanoelectronics. Additionally, this introduces a novel approach for designing new two-dimensional carbon allotropes by vertically stacking graphyne with acetylene linkages.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112847"},"PeriodicalIF":2.0,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144569741","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":"Structural stability and electronic properties of fluorine-doped graphene","authors":"Lukman Olatomiwa Agbolade ,&nbsp;Abdullah Chik ,&nbsp;Tijjani Adam ,&nbsp;Mohd Fairus Ahmad ,&nbsp;Abdelkader Kara","doi":"10.1016/j.chemphys.2025.112827","DOIUrl":"10.1016/j.chemphys.2025.112827","url":null,"abstract":"<div><div>In this work, we employed density functional theory (DFT) within the generalized gradient approximation (GGA) to investigate the structural and electronic modifications of functionalized graphene induced by different levels of fluorination. Our results reveal significant geometric reconstructions, including localized lattice deformations resulting in the loss of planarity. We also found fluorine to act as an electron acceptor, forming a polar covalent bond. Lastly, the Bader charge analysis and Density of States (DOS) highlight redistribution and configuration-dependent electronic transitions near the Fermi level. These findings reveal how fluorination patterns tune graphene's electronic properties, providing potential for various applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112827"},"PeriodicalIF":2.0,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144587572","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":"Electronic transitions of the purpurin dye. UV–vis polarization spectroscopy and quantum chemical predictions","authors":"Duy Duc Nguyen ,&nbsp;Nykola C. Jones ,&nbsp;Søren V. Hoffmann ,&nbsp;Jens Spanget-Larsen","doi":"10.1016/j.chemphys.2025.112848","DOIUrl":"10.1016/j.chemphys.2025.112848","url":null,"abstract":"<div><div>Purpurin (1,2,4-trihydroxy-9,10-anthraquinone) is investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy using stretched polyethylene as an anisotropic solvent, covering the range 58,000–15,000 cm⁻¹ (172–670 nm). The observed wavenumbers, intensities, and polarization directions are compared with theoretical predictions using Time-Dependent Density Functional Theory (TD–DFT), leading to assignment and characterization of all major spectral features in the investigated region. The results demonstrate that the spectrum of purpurin is closely related to that of quinizarin (1,4-dihydroxy-9,10-anthraquinone), indicating that the additional hydroxy group in the 2-position in purpurin can be considered as a minor perturbation of the chromophore.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112848"},"PeriodicalIF":2.0,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580992","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 investigation of electronic structure, optical, mechanical properties, and strain effects of double perovskite Cs2LiSbX6(X = Cl, Br, I)","authors":"Zesheng Gui ,&nbsp;Jinxue Cui ,&nbsp;Hao Zhou ,&nbsp;Tianji Ou ,&nbsp;Jiaqi Yu ,&nbsp;Shuang Feng ,&nbsp;Chunzhi Li ,&nbsp;Peifang Li ,&nbsp;Xinjun Ma ,&nbsp;Chunxiao Gao","doi":"10.1016/j.chemphys.2025.112846","DOIUrl":"10.1016/j.chemphys.2025.112846","url":null,"abstract":"<div><div>We conducted an in-depth investigation on the lattice structure, optoelectronic properties, and elastic constants of halide double perovskite Cs₂LiSbX₆ (X = Cl, Br, I) based on first principles calculations. The computed elastic and mechanical properties demonstrate that all three materials exhibit mechanical stability, alongside excellent ductility and anisotropic behavior. In addition, these three materials Cs₂LiSbCl₆, Cs₂LiSbBr₆, and Cs₂LiSbI₆ exhibit indirect band gaps of 3.65 eV, 3.05 eV and 2.29 V, respectively, and are classified as wide bandgap materials. The optical characteristics of Cs₂LiSbX₆ were evaluated through the computation of several key parameters: the real component of the dielectric function (ε₁(ω)), the imaginary component of the dielectric function (ε₂(ω)), the refractive index (n(ω)), and the absorption coefficient (α(ω)). In addition, the strain engineering, spanning from −6 % to 6 %, reveals that compressive strain(tensile strain) narrows(widens) the bandgap, leading to a blueshift(redshift) in the absorption edge. These findings provide theoretical support for adjusting the bandgaps of Cs₂LiSbX₆ perovskites.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112846"},"PeriodicalIF":2.0,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144569740","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":"Z-scheme WSTe/MoSSe van der Waals heterojunction as a hydrogen evolution photocatalyst: First-principles predictions","authors":"Lei Tian ,&nbsp;Jiahuan Hu ,&nbsp;Zhenyi Jiang ,&nbsp;Xuanhong Wang","doi":"10.1016/j.chemphys.2025.112842","DOIUrl":"10.1016/j.chemphys.2025.112842","url":null,"abstract":"<div><div>WSTe/MoSSe heterojunction is constructed, covering four contact modes. The calculated built-in electric field (E_IF) and interlayer spacing (h) validate the van der Waals (vdWs) heterojunction formation. In the analysis of interfacial charge behavior, the electrostatic interaction of Janus material heterojunction significantly affects charge transfer. Systematic analysis of density of states (DOS) and band structure reveals that all four contact configurations form type-II heterojunctions. By calculating conduction band offset (CBO) and valence band offset (VBO), it is found that the heterostructure in S<img>se contact mode is more favorable to hydrogen evolution, the analysis of differential charge density and band alignment further confirms the <em>Z</em>-scheme charge transfer mechanism in the heterojunction material system. Further investigations reveal 0.5 eV and 1.0 eV overpotentials for reduction and oxidation processes, respectively. The introduction of U_e (0.5 V) lowers the Gibbs free energy in the WSTe/MoSSe heterojunction system, demonstrating its spontaneous water-splitting capability under light exposure. Thermodynamic driving force enables autonomous photocatalysis, enhancing hydrogen production efficiency and positioning the material for solar energy conversion</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112842"},"PeriodicalIF":2.0,"publicationDate":"2025-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556577","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}