Chemical Physics最新文献_第8页

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

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

Theoretically explore XRD analysis and multi-functional properties of Ruddlesden popper phase family member Sr2XO4 (X = Ce, Hf, Ti and Zr) for photovoltaic applications 从理论上探讨Ruddlesden popper相族成员Sr2XO4 （X = Ce, Hf， Ti和Zr）在光伏应用中的XRD分析和多功能特性

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-30 DOI: 10.1016/j.chemphys.2025.112834

Ahmad Hussain , Hasnat Ahmad , Nawishta Jabeen , Sumaira Zafar , Irfan Haider , Adel Qlayel Alkhedaide

{"title":"Theoretically explore XRD analysis and multi-functional properties of Ruddlesden popper phase family member Sr2XO4 (X = Ce, Hf, Ti and Zr) for photovoltaic applications","authors":"Ahmad Hussain , Hasnat Ahmad , Nawishta Jabeen , Sumaira Zafar , Irfan Haider , Adel Qlayel Alkhedaide","doi":"10.1016/j.chemphys.2025.112834","DOIUrl":"10.1016/j.chemphys.2025.112834","url":null,"abstract":"<div><div>In the present study, a comprehensive theoretical investigation is carried out on the optical, mechanical, structural, thermodynamic, elastic, and electronic properties of the Ruddlesden–Popper phase Sr<sub>2</sub>XO<sub>4</sub>, (X = Ce, Hf, Ti, and Zr) compounds. The calculations are performed using the Generalized Gradient Approximation (GGA) in conjunction with the Perdew–Burke–Ernzerhof (PBE) functional. The computed electronic band structures reveal that these compounds exhibit either direct or indirect band gaps within the range of 1.575 to 3.083 eV, classifying them as semiconductors and indicating their strong potential for photovoltaic applications. The X-ray diffraction (XRD) analysis shows distinct diffraction peaks of varying intensities across the 2θ range of 5° to 50°, confirming the crystalline nature of the compounds. Furthermore, thermodynamic properties are analyzed using Density Functional Perturbation Theory (DFPT) and the calculated zero-point energies for the respective compounds are 0.6167 eV, 0.7310 eV, 0.7135 eV, and 0.6692 eV. The optical properties such as optical conductivity (∼5.5 fs<sup>−1</sup>), dielectric constant (ranging from 5 to 7), absorption coefficient (on the order of 10<sup>5</sup> cm<sup>−1</sup>), and refractive index (ranging between 2 and 3) are notably high in the visible and near-ultraviolet regions, reinforcing their suitability for optoelectronic and photonic applications. Mechanical property analysis confirms their ductile nature, further validating their applicability in flexible electronic devices. Overall, this study highlights the multifunctional characteristics of Sr₂XO₄ compounds and recommends them for next-generation photovoltaic applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112834"},"PeriodicalIF":2.0,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535069","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

The role of proton configurations in the absorption characteristics of trefoil-shaped Salicylaldehyde Azine derivatives: The electronic structure calculation analysis. 质子构型对三叶草形水杨醛嗪衍生物吸收特性的影响：电子结构计算分析。

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-27 DOI: 10.1016/j.chemphys.2025.112825

Akinori Fukuhima , Masafumi Nishide , Masaya Naito

{"title":"The role of proton configurations in the absorption characteristics of trefoil-shaped Salicylaldehyde Azine derivatives: The electronic structure calculation analysis.","authors":"Akinori Fukuhima , Masafumi Nishide , Masaya Naito","doi":"10.1016/j.chemphys.2025.112825","DOIUrl":"10.1016/j.chemphys.2025.112825","url":null,"abstract":"<div><div>In this study, we investigated the influence of proton configurations and molecular symmetry on the stability and absorption characteristics of trefoil-shaped salicylaldehyde azine derivatives synthesized by Naito et al.<em>.</em> Our energy comparisons revealed that the most stable proton configurations differ significantly between the ground and <em>S</em>₁ excited states. While the most stable ground-state structure did not exhibit absorption peaks in the experimentally observed region above 400 nm, the optimized stable configurations in the <em>S</em>₁ excited state did show prominent spectral features at these longer wavelengths. Further analysis of activation energies indicated that the structural transition between these configurations is energetically feasible in the <em>S</em>₁ excited state, suggesting facile proton rearrangements upon excitation. Classical molecular dynamics simulations demonstrated that structural distortions induced by thermal fluctuations also result in significant absorption at wavelengths beyond 400 nm. Additionally, solvent effects were found to induce a red shift in absorption spectra, although this influence was relatively minor compared to that arising from structural distortions. Changes in molecular symmetry were found to have only a negligible effect on spectral properties. These findings suggest that proton rearrangement and structural relaxation play critical roles in generating absorption at longer wavelengths.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112825"},"PeriodicalIF":2.0,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144535068","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

Construction of efficient red and near-infrared thermally activated delayed fluorescence molecules via donor engineering strategy: A theoretical perspective 通过供体工程策略构建高效的红、近红外热激活延迟荧光分子：一个理论视角

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-26 DOI: 10.1016/j.chemphys.2025.112829

Xin Zhao , Jianzhong Fan , Songsong Liu , Wei Hu , Yuanyuan Xu

{"title":"Construction of efficient red and near-infrared thermally activated delayed fluorescence molecules via donor engineering strategy: A theoretical perspective","authors":"Xin Zhao , Jianzhong Fan , Songsong Liu , Wei Hu , Yuanyuan Xu","doi":"10.1016/j.chemphys.2025.112829","DOIUrl":"10.1016/j.chemphys.2025.112829","url":null,"abstract":"<div><div>The excited state properties and energy consumption process of donor-acceptor-donor (D-A<img>D) type red and NIR TADF molecules are theoretically studied based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations coupled with the thermal vibration correlation function (TVCF) method. Through investigating the photophysical properties of two reported molecules, the experimental measurements are reasonable explained. Moreover, by employing donor engineering strategy, seven novel TADF molecules are theoretically proposed. Results indicate that small energy gaps and large spin-orbit coupling (SOC) constants between the singlet and triplet excited states are obtained, which are associated with their frontier molecular orbital properties. Consequently, remarkable reverse intersystem crossing (RISC) process and emission process are obtained, efficient red/NIR TADF features are achieved. Our work reveals the relationships between molecular structures and luminescence properties, providing valuable insights to facilitate the development of new efficient red and NIR TADF emitters.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112829"},"PeriodicalIF":2.0,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501313","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

Poly(benzyl acrylate) structural and thermodynamic properties in imidazolium-based ionic liquids: A molecular dynamics simulations study 咪唑基离子液体中聚丙烯酸苄酯的结构和热力学性质：分子动力学模拟研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-26 DOI: 10.1016/j.chemphys.2025.112828

Srivats J, Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi

{"title":"Poly(benzyl acrylate) structural and thermodynamic properties in imidazolium-based ionic liquids: A molecular dynamics simulations study","authors":"Srivats J, Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi","doi":"10.1016/j.chemphys.2025.112828","DOIUrl":"10.1016/j.chemphys.2025.112828","url":null,"abstract":"<div><div>Molecular dynamics simulations were performed to investigate the structural and thermodynamic properties of poly(benzyl acrylate) (PBA) in eight imidazolium-based ionic liquids (ILs), each sharing a common cation, 1-ethyl-3-methylimidazolium ([EMIM]<sup>+</sup>), and different in anions chemistry: acetate [OAc]<sup>−</sup>, benzoate [Bz]<sup>−</sup>, bis(trifluoromethane)sulfonimide [NTf<sub>2</sub>]<sup>−</sup>, tetrafluoroborate [BF<sub>4</sub>]<sup>−</sup>, formate [FRM]<sup>−</sup>, methyl Sulfate [MeSO<sub>4</sub>]<sup>−</sup>, nitrate [NO<sub>3</sub>]<sup>−</sup> and hexafluorophosphate [PF<sub>6</sub>]<sup>−</sup>. The results demonstrate that both the size and chemical nature of the anions influence the conformation and solvation environment of the PBA chain. In particular, larger or more strongly interacting anions promote polymer swelling, as confirmed by an increase in radius of gyration and end-to-end distance relative to water. Swelling ratios, calculated with respect to water, provide quantitative evidence of anion-specific structural perturbations. The results are further quantified by using the radial distribution functions (RDFs), reduced density gradient (RDG) calculations, and solvent accessible surface area (SASA). The solvation enthalpy (<em>ΔH</em><sub><em>solv</em></sub>) and excess molar volume (<em>V</em><sub><em>E</em></sub><sup><em>m</em></sup>) of the PBA chain are in accordance with structural changes. Overall, these results provide the effect of IL combinations on the solvation and structural behaviour of the PBA, offering insights relevant for polymer design and IL-based processing.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112828"},"PeriodicalIF":2.0,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144524317","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

Theoretical investigation on low-temperature decomposition kinetics of hdroperoxymethyl formate with multistructural torsional anharmonicity 具有多结构扭非谐性的甲酸氢过氧甲酯低温分解动力学的理论研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-26 DOI: 10.1016/j.chemphys.2025.112830

Yaozong Duan , Fashe Li , Hua Wang

引用次数: 0

Interband multilevel transitions in ZnO/MgZnO asymmetric double quantum wells ZnO/MgZnO非对称双量子阱的带间多能级跃迁

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-26 DOI: 10.1016/j.chemphys.2025.112820

Zhuo Gu , Hanzhao Tang , Xiaojuan Zhou

{"title":"Interband multilevel transitions in ZnO/MgZnO asymmetric double quantum wells","authors":"Zhuo Gu , Hanzhao Tang , Xiaojuan Zhou","doi":"10.1016/j.chemphys.2025.112820","DOIUrl":"10.1016/j.chemphys.2025.112820","url":null,"abstract":"<div><div>In this paper, we report a theoretical study on electron interband transitions in ZnO/MgZnO asymmetric double quantum wells under external electric and magnetic fields, using the effective mass approximation to calculate eigenenergies and wave functions of electrons, heavy holes, and light holes. The first-order linear and third-order nonlinear optical absorption coefficients and refractive index changes during multilevel transitions are analyzed in detail, revealing that the optical behavior of the system is significantly modulated by both the electric field (orientation and intensity) and magnetic field (magnitude). Specifically, optical parameters associated with the ground state (E1) and first excited state (E2) of electrons exhibit opposite trends under forward/reverse electric fields: positive fields suppress E1 related transitions (e.g., a 99.73% decrease in the absorption from the heavy hole ground state to the electron ground state) but enhance E2 related transitions, while negative fields show the reverse behavior. Heavy hole transitions dominate the optical response due to their more localized wave functions, outperforming light hole transitions in absorption intensity. Under magnetic fields (up to 20T), quantum confinement is enhanced, leading to slight increases (2.38%–8.33%) in optical absorption peaks for E1-related transitions and decreases (<span><math><mo>∼</mo></math></span>28%) for E2-related transitions, though the overall impact is weaker than that of electric fields. These findings provide theoretical insights for optimizing the optoelectronic properties of ZnO-based materials in ultraviolet detectors and optical modulators.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112820"},"PeriodicalIF":2.0,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144514378","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

The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency 光催化应用新型碳氮材料和原子掺杂提高光催化效率

IF 2 3区化学

Chemical Physics Pub Date : 2025-06-20 DOI: 10.1016/j.chemphys.2025.112824

Xiangyang Tan , Yiyang Ma , Keyuan Wang , Maoye Yin , Dong Fan , Zhihao Wang , Haiquan Hu , Zhaogang Nie , Feng Guo , Zhenbao Feng , Jun Li , Liqun Yu , Tongqun Zhang , Fei Wang , Hengshuai Li

{"title":"The photocatalysis application of a new carbon nitrogen material and atomic doping to improve photocatalytic efficiency","authors":"Xiangyang Tan , Yiyang Ma , Keyuan Wang , Maoye Yin , Dong Fan , Zhihao Wang , Haiquan Hu , Zhaogang Nie , Feng Guo , Zhenbao Feng , Jun Li , Liqun Yu , Tongqun Zhang , Fei Wang , Hengshuai Li","doi":"10.1016/j.chemphys.2025.112824","DOIUrl":"10.1016/j.chemphys.2025.112824","url":null,"abstract":"<div><div>We designed a new type of two-dimensional graphene-like carbon nitride material, g-C<sub>7</sub>N<sub>5</sub>H. Through first-principles calculations, the stability, electronic structure, optical properties, and photocatalytic performance of g-C<sub>7</sub>N<sub>5</sub>H were deeply explored. After confirming its good thermal stability through Ab initio molecular dynamics simulation, the band structure was calculated using PBE and the more accurate HSE06 hybrid functional method. The band gap width of this material is 3.41 eV under the HSE06 method, which may lead to limited photocatalytic activity. Further calculations of the band edge potential and light absorption spectrum showed that although g-C<sub>7</sub>N<sub>5</sub>H has the basic conditions for photocatalysis, its narrow light absorption range restricts the catalytic efficiency. By innovatively introducing the strategy of doping boron/phosphorus atoms at different sites, the band gap of the material was successfully reduced, and the visible light absorption boundary and intensity were expanded. This work not only reveals the potential application of two-dimensional graphene-like materials in photocatalysis but also opens up a new way to develop efficient solar energy conversion devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"598 ","pages":"Article 112824"},"PeriodicalIF":2.0,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144491953","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