Chemical Physics最新文献_第2页

Structural stability and electronic properties of fluorine-doped graphene 掺氟石墨烯的结构稳定性和电子性能

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-04 DOI: 10.1016/j.chemphys.2025.112827

Lukman Olatomiwa Agbolade , Abdullah Chik , Tijjani Adam , Mohd Fairus Ahmad , Abdelkader Kara

引用次数: 0

Electronic transitions of the purpurin dye. UV–vis polarization spectroscopy and quantum chemical predictions 紫色染料的电子跃迁。紫外-可见偏振光谱和量子化学预测

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-04 DOI: 10.1016/j.chemphys.2025.112848

Duy Duc Nguyen , Nykola C. Jones , Søren V. Hoffmann , Jens Spanget-Larsen

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First-principles investigation of electronic structure, optical, mechanical properties, and strain effects of double perovskite Cs2LiSbX6(X = Cl, Br, I) 双钙钛矿Cs2LiSbX6（X = Cl, Br， I）的电子结构、光学、力学性能及应变效应的第一性原理研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-03 DOI: 10.1016/j.chemphys.2025.112846

Zesheng Gui , Jinxue Cui , Hao Zhou , Tianji Ou , Jiaqi Yu , Shuang Feng , Chunzhi Li , Peifang Li , Xinjun Ma , Chunxiao Gao

{"title":"First-principles investigation of electronic structure, optical, mechanical properties, and strain effects of double perovskite Cs2LiSbX6(X = Cl, Br, I)","authors":"Zesheng Gui , Jinxue Cui , Hao Zhou , Tianji Ou , Jiaqi Yu , Shuang Feng , Chunzhi Li , Peifang Li , Xinjun Ma , 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 Cs<sub>2</sub>LiSbX<sub>6</sub> (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 Cs<sub>2</sub>LiSbCl<sub>6</sub>, Cs<sub>2</sub>LiSbBr<sub>6</sub>, and Cs<sub>2</sub>LiSbI<sub>6</sub> 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 Cs<sub>2</sub>LiSbX<sub>6</sub> were evaluated through the computation of several key parameters: the real component of the dielectric function (ε<sub>1</sub>(ω)), the imaginary component of the dielectric function (ε<sub>2</sub>(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 Cs<sub>2</sub>LiSbX<sub>6</sub> 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}

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Z-scheme WSTe/MoSSe van der Waals heterojunction as a hydrogen evolution photocatalyst: First-principles predictions Z-scheme WSTe/MoSSe范德华异质结作为析氢光催化剂：第一性原理预测

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-03 DOI: 10.1016/j.chemphys.2025.112842

Lei Tian , Jiahuan Hu , Zhenyi Jiang , Xuanhong Wang

{"title":"Z-scheme WSTe/MoSSe van der Waals heterojunction as a hydrogen evolution photocatalyst: First-principles predictions","authors":"Lei Tian , Jiahuan Hu , Zhenyi Jiang , 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<sub>IF</sub>) 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<sub>e</sub> (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}

引用次数: 0

Electronic and optical properties modulation of heterostructures based on Na2S and h-BN under biaxial strain 双轴应变下基于Na2S和h-BN的异质结构的电子和光学性质调制

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-01 DOI: 10.1016/j.chemphys.2025.112835

Xiaotian Yang , Hang Xu , Jiping Hu , Jun Zhang , Shipei Ji , Yipu Qu , Juin J. Liou , Fang Wang , Yuhuai Liu

{"title":"Electronic and optical properties modulation of heterostructures based on Na2S and h-BN under biaxial strain","authors":"Xiaotian Yang , Hang Xu , Jiping Hu , Jun Zhang , Shipei Ji , Yipu Qu , Juin J. Liou , Fang Wang , Yuhuai Liu","doi":"10.1016/j.chemphys.2025.112835","DOIUrl":"10.1016/j.chemphys.2025.112835","url":null,"abstract":"<div><div>This research explores the structural, electronic, and optical characteristics of Na₂S monolayers and bilayers, as well as their heterostructures with h-BN, using first-principles calculations. The results reveal that the heterostructure of Na₂S monolayers and h-BN effectively modulates the bandgap while maintaining the intrinsic band structure trend of Na₂S. The introduction of heterostructures and misaligned stacking with h-BN leads to a blue shift in optical spectra, potentially eliminating visible light absorption under extreme conditions. Additionally, h-BN significantly stabilizes light absorption and reflection within the visible range, maintaining a consistent trend. Strain engineering further adjusts the sandwiched heterostructure's bandgap, achieving a total bandgap variation of ∼0.6 eV under −6 % to +6 % strain and exhibiting Type-I → II → I band alignment transitions. These findings offer insights for designing optoelectronic devices and provide theoretical guidance for applications like optical switches, integrated filters, and memristor substrates in different environments.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112835"},"PeriodicalIF":2.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535206","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}

引用次数: 0

Hydrogen production from photocatalytic water splitting in the InP/SnS2 heterojunction: First-principles calculations InP/SnS2异质结中光催化水裂解制氢：第一性原理计算

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-01 DOI: 10.1016/j.chemphys.2025.112840

Dan Li , Wentao Luo , Xing Wei , Yan Zhang , Yun Yang , Jian Liu , Ye Tian , Li Duan

{"title":"Hydrogen production from photocatalytic water splitting in the InP/SnS2 heterojunction: First-principles calculations","authors":"Dan Li , Wentao Luo , Xing Wei , Yan Zhang , Yun Yang , Jian Liu , Ye Tian , Li Duan","doi":"10.1016/j.chemphys.2025.112840","DOIUrl":"10.1016/j.chemphys.2025.112840","url":null,"abstract":"<div><div>In the present era, the environmental issues and resource shortages caused by energy development have become increasingly severe. To address this problem, the method of preparing hydrogen through photocatalytic water splitting technology has been proposed and has developed rapidly. This study investigates InP/SnS<sub>2</sub> heterojunctions for photocatalytic water splitting using first-principles calculations. The heterojunction has a 1.33 eV bandgap with a Type-II alignment, facilitating effective electron-hole separation. Work function analysis shows electrons transfer from InP to SnS<sub>2</sub>, with a total Bader charge transfer of 0.10 <span><math><mfenced><mi>e</mi></mfenced></math></span>. The charge transfer follows a <em>Z</em>-scheme pathway, enhancing photocatalytic activity. The heterojunction meets redox requirements, exhibits an absorption peak at 2.07 × 10<sup>5</sup> cm<sup>−1</sup> within the visible spectrum, and achieves a solar-to‑hydrogen efficiency of 9.83 %. These properties suggest that InP/SnS<sub>2</sub> heterojunctions are promising for future photocatalytic applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112840"},"PeriodicalIF":2.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572554","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}

引用次数: 0

Ultraviolet photodissociation spectroscopy of protonated adenosine and its hydrogen-bonded clusters with amino acid enantiomers 质子化腺苷及其与氨基酸对映体的氢键团簇的紫外光解光谱

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-01 DOI: 10.1016/j.chemphys.2025.112837

Riyo Nakanishi, Akimasa Fujihara

{"title":"Ultraviolet photodissociation spectroscopy of protonated adenosine and its hydrogen-bonded clusters with amino acid enantiomers","authors":"Riyo Nakanishi, Akimasa Fujihara","doi":"10.1016/j.chemphys.2025.112837","DOIUrl":"10.1016/j.chemphys.2025.112837","url":null,"abstract":"<div><div>The effects of hydrogen bonding on the photochemical properties of nucleosides were investigated using ultraviolet photodissociation spectroscopy at 8 K in the gas phase. Photoinduced glycosidic bond cleavage of protonated adenosine is inhibited by hydrogen bonding with histidine. In the spectrum of protonated adenosine, a distinct band at 288 nm and broad bands were observed. The broad bands were similar to those of protonated adenosine hydrogen-bonded to <span>d</span>-histidine. In the spectrum of protonated adenosine hydrogen-bonded with <span>l</span>-histidine, the relative intensity increased gradually with increasing excitation energy, with the absorption onset at 285 nm. The protonation sites of protonated adenosine and its hydrogen-bonded cluster with <span>d</span>-histidine were located at the N3 position of the adenine moiety. The protonation site of protonated adenosine hydrogen-bonded with <span>l</span>-histidine was N1. The S<sub>1</sub>–S<sub>0</sub> transition of N3-protonated adenosine was red-shifted compared to that of N1-protonated adenosine. Adenosine recognizes enantiomers through protonation and its electronic structure.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112837"},"PeriodicalIF":2.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549211","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}

引用次数: 0

Investigation on the interaction and redox kinetics of the ethyl butyrate‑copper oxide system based on ReaxFF research 基于ReaxFF的丁酸乙酯-氧化铜体系相互作用及氧化还原动力学研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-07-01 DOI: 10.1016/j.chemphys.2025.112839

Jifan Li , Ming Ma , Xiaohui Zhang , Aimin Zhang , Shan Qing , Hua Wang

{"title":"Investigation on the interaction and redox kinetics of the ethyl butyrate‑copper oxide system based on ReaxFF research","authors":"Jifan Li , Ming Ma , Xiaohui Zhang , Aimin Zhang , Shan Qing , Hua Wang","doi":"10.1016/j.chemphys.2025.112839","DOIUrl":"10.1016/j.chemphys.2025.112839","url":null,"abstract":"<div><div>Biodiesel's pyrometallurgy exhibits good development prospects in e-waste recycling, with ethyl butyrate (C<sub>6</sub>H<sub>12</sub>O<sub>2</sub>) potentially serving as a biodiesel. However, its chemical mechanism in the smelting process is still unclear. In our research, the reactive force field molecular dynamics (ReaxFF MD) method is utilized to study the high-temperature conversion mechanism of C<sub>6</sub>H<sub>12</sub>O<sub>2</sub> in the CuO environment. The results reveal that C<sub>6</sub>H<sub>12</sub>O<sub>2</sub> undergoes multi-step conversion at high temperatures. The mechanism was elucidated by analyzing the product distribution and mapping the chemical reaction network. Specifically, C<sub>6</sub>H<sub>12</sub>O<sub>2</sub> undergoes the conversion of C<sub>6</sub>H<sub>12</sub>O<sub>2</sub> → C<sub>2</sub>H<sub>4</sub>/C<sub>3</sub>H<sub>7</sub>COOH → CO/H<sub>2</sub>O. The reductive products interact with CuO to form a Cu-OH structure, reducing CuO to Cu. The study also quantitatively examines the impact of the oxygen coefficient on the redox reaction. As it increases, the decomposition rate of ethyl butyrate increases as well. After a certain point, there is no significant difference in the proportion of product generation paths.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112839"},"PeriodicalIF":2.0,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144563119","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}

引用次数: 0

Comprehensive DFT study of AgBeCl₃ perovskite structural and mechanical properties, electronic, optical, thermoelectric behavior, and dynamical stability via phonon analysis 通过声子分析综合DFT研究AgBeCl₃钙钛矿的结构和力学性能、电子、光学、热电行为和动态稳定性

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-30 DOI: 10.1016/j.chemphys.2025.112832

Y. Akeb , A. Trad Khodja , S. Anas Boussaa , S. Drablia , R. Boulechfar

{"title":"Comprehensive DFT study of AgBeCl₃ perovskite structural and mechanical properties, electronic, optical, thermoelectric behavior, and dynamical stability via phonon analysis","authors":"Y. Akeb , A. Trad Khodja , S. Anas Boussaa , S. Drablia , R. Boulechfar","doi":"10.1016/j.chemphys.2025.112832","DOIUrl":"10.1016/j.chemphys.2025.112832","url":null,"abstract":"<div><div>This work presents a detailed theoretical investigation into the structural, mechanical, electronic, optical, and thermoelectric characteristics of the AgBeCl₃ perovskite material using density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) framework. Two cubic structural models were examined, showing similar lattice constants and bulk modulus values but notable differences in formation energy (∼4.85 eV), which raises concerns about previously reported data. Mechanical stability is confirmed through calculated elastic constants, with the B/G ratio and Poisson's value indicating a ductile nature. Band structure analysis using TB-mBJ and PBE-GGA approaches reveals an indirect bandgap of approximately 3.36 eV, transitioning from the M to Γ point in the Brillouin zone. This aligns with the Tauc method estimation of around 3.15 eV. The optical absorption spectrum exhibits strong interband transitions with distinct peaks at 6.22 eV and 6.47 eV. Thermoelectric performance shows potential, particularly at moderate temperatures, although high thermal conductivity at elevated temperatures may limit efficiency. Additional studies under hydrostatic pressure reveal non-linear variations in elastic moduli, with maximum values observed near 2–3 GPa. Phonon dispersion results show the presence of imaginary frequencies along several symmetry paths, suggesting possible dynamical instability and a tendency toward structural phase transitions. These findings offer the first comprehensive theoretical evaluation of AgBeCl₃, shedding light on its multifunctional properties and highlighting key issues related to its stability and synthesis.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112832"},"PeriodicalIF":2.0,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535073","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}

引用次数: 0

First-principles calculations, into the stability, tensile strength, and physical properties of M2CuC (M = V, Cr, and Mo) as novel 211 MAX phase carbides 通过第一性原理计算，研究了M2CuC （M = V， Cr和Mo）作为新型21max相碳化物的稳定性、抗拉强度和物理性能

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-30 DOI: 10.1016/j.chemphys.2025.112833

Ahmed Hachani , Ahmed Mahammedi , Mourad Rougab , Ahmed Gueddouh , Mohamed Lamine Belkhir

{"title":"First-principles calculations, into the stability, tensile strength, and physical properties of M2CuC (M = V, Cr, and Mo) as novel 211 MAX phase carbides","authors":"Ahmed Hachani , Ahmed Mahammedi , Mourad Rougab , Ahmed Gueddouh , Mohamed Lamine Belkhir","doi":"10.1016/j.chemphys.2025.112833","DOIUrl":"10.1016/j.chemphys.2025.112833","url":null,"abstract":"<div><div>The stability and properties of newly proposed 211 MAX phase carbides, M₂CuC (M = V, Cr, and Mo), were investigated using first-principles calculations. We assessed their thermodynamic, dynamical, and mechanical stability via formation energies, phonon dispersion analyses, and elastic constants. Electronic band structures and density of states confirm their metallic nature. We visualized their anisotropic mechanical properties—Young's modulus (E), linear compressibility (β), and shear modulus (G) within the x–z plane—using 2D and 3D representations.</div><div>Vickers hardness calculations revealed differences in ductility. Tensile strength analysis reveals directional dependence, with V₂CuC showing the highest values in both [0 0 1] (13.23 GPa, 7 %) and [110] (13.82 GPa, 20 %) directions. Cr₂CuC exhibits greater ductility in [001], while Mo₂CuC consistently shows the lowest tensile performance. Using Slack's model, we estimated room-temperature lattice thermal conductivities as 21, 19.5, and 16.7 W/m·K for Cr₂CuC, V₂CuC, and Mo₂CuC, respectively. We also explored additional thermal parameters (including Debye and melting temperatures) to evaluate their suitability for extreme environments.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112833"},"PeriodicalIF":2.0,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144517600","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}

引用次数: 0