Chemical Physics最新文献

{"title":"Ecofriendly high-performance low-cost Cu₂ZnSnSe₄ solar cells: Experimental characterization and SCAPS-1D simulation","authors":"Feriha Afrah Boukhelkhal ,&nbsp;Naceur Selmane ,&nbsp;Ali Cheknane ,&nbsp;Moustafa Noureddine ,&nbsp;Abdelhalim Zoukel ,&nbsp;Nilgun Baydogan ,&nbsp;Büşra Günalan ,&nbsp;Hikmat S. Hilal","doi":"10.1016/j.chemphys.2025.112952","DOIUrl":"10.1016/j.chemphys.2025.112952","url":null,"abstract":"<div><div>Cu₂ZnSnSe₄ (CZTSe) is a promising low-cost and ecofriendly p-type semiconductor for solar cells. However, CZTSe solar cells are have shortcomings, as they typically involve hazardous CdS-buffer layers. Costly dopant elements Ag and/or Ge are also normally used. This study aims at producing efficient, ecofriendly and low-cost solar cells. The Cd-, Ag- and Ge-free configuration metal/MoSe₂/CZTSe/ZnSe/i-ZnO/ZnO-Al/metal is proposed. CZTSe film is prepared by the facile and low-cost sol-gel method, and characterized by elemental analysis, optical-absorption spectra, surface morphology, surface profiling and wettability. The cell is simulated by SCAPS-1D. Optimal CZTSe-layer thickness is 2.5 μm with optimized doping concentration 5 × 10¹⁶ cm⁻³. With these parameters, the cell exhibits an open-circuit potential 0.56 V, a short-circuit potential 47.33 mA/cm² and a fill factor 73.82 %. With a cell conversion efficiency 19.5 %, the proposed cell outperforms earlier CZTSe cells in terms of cost and environmental friendliness. This opens new research inroads toward improved CZTSe-based solar cells.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112952"},"PeriodicalIF":2.4,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155016","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":"From sublimation to tautomerization and aggregation: Infrared spectroscopic insights into ammonium thiocyanate dissociation at low temperatures","authors":"Swaroop Chandra ,&nbsp;C. Sruthi ,&nbsp;N. Ramanathan ,&nbsp;K. Sundararajan","doi":"10.1016/j.chemphys.2025.112951","DOIUrl":"10.1016/j.chemphys.2025.112951","url":null,"abstract":"<div><div>The dissociation of ammonium thiocyanate (NH₄SCN) during the sublimation of NH₄SCN to form isothiocyanic acid (HNCS; a tautomer of HSCN) and ammonia (NH₃) was evidenced by matrix isolation infrared spectroscopy. HNCS was observed to behave differently within Ar and N₂, on annealing the matrices. Formation of homodimers of HNCS is notably more rapid in N₂ than in Ar. Interestingly, the infrared spectra of solid film of NH₄SCN at 10 K obtained by refreezing sublimed NH₄SCN did not show any characteristic dissociation. Experimental results were corroborated with the computations performed at B3LYP-GD3/aug-cc-pVDZ level.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112951"},"PeriodicalIF":2.4,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155002","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":"Strain engineering of TiS2/WS2 layered heterojunction materials for instrument sensors: A DFT study","authors":"Yang Zhou","doi":"10.1016/j.chemphys.2025.112950","DOIUrl":"10.1016/j.chemphys.2025.112950","url":null,"abstract":"<div><div>Two-dimensional nanomaterials, due to their excellent and tunable optoelectronic properties, show broad prospects in the field of smart musical instrument sensors. In this study, first-principles calculations were employed to systematically investigate the structural, electronic, and optical properties of TiS₂/WS₂ layered heterojunctions, including TiS₂/WS₂, TiS₂/WS₂/TiS₂, and WS₂/TiS₂/WS₂. The results indicate that all three heterojunctions are indirect bandgap semiconductors, with bandgaps of 0.358 eV, 0.097 eV, and 0.122 eV, respectively. Significant charge transfer occurs at the heterojunction interfaces, with electrons directionally migrating from the WS₂ layer to the TiS₂ layer, and the transferred charge ranging from 0.27 |e| to 0.41 |e|. Strain effectively modulates the bandgap; when a 6 % tensile strain is applied, all systems transition to a metallic state. Optical analysis reveals that the TiS₂/WS₂/TiS₂ heterojunction exhibits an absorption coefficient as high as 1.82 × 10⁵ cm⁻¹, and strain can induce a blue shift (compression) or red shift (tension) of the absorption peaks. This work significantly advances the application of two-dimensional materials in smart cello instruments.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112950"},"PeriodicalIF":2.4,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118766","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":"Predicting structural relaxation in supercooled small molecules via molecular dynamics simulations and microscopic theory","authors":"Anh D. Phan ,&nbsp;Ngo T. Que ,&nbsp;Nguyen T.T. Duyen","doi":"10.1016/j.chemphys.2025.112947","DOIUrl":"10.1016/j.chemphys.2025.112947","url":null,"abstract":"<div><div>Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular dynamics simulations and Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to predict the structural relaxation behavior of small organic glass-formers. By using propanol, glucose, fructose, and trehalose as model systems, we estimate the glass transition temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>) from stepwise cooling simulations and volume–temperature analysis. These computed <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> values are then inserted into the ECNLE theory to calculate temperature-dependent relaxation times and diffusion coefficients. Numerical results agree well with experimental data in prior works. This approach provides a predictive and experimentally-independent route for characterizing glassy dynamics in molecular materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112947"},"PeriodicalIF":2.4,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145155015","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":"Theoretical study on detection of harmful molecules for designing carbon-nanotube-based sensors","authors":"Yoshitaka Fujimoto","doi":"10.1016/j.chemphys.2025.112933","DOIUrl":"10.1016/j.chemphys.2025.112933","url":null,"abstract":"<div><div>We present the electronic transport of pyridine-type and pyrrole-type nitrogen-doped semiconducting carbon nanotubes (N-doped CNTs) and the adsorption effects of harmful molecules on transport properties of periodically aligned N-doped CNTs based on our first-principles quantum transport study. By using the N-doped CNTs with not a single defect but periodically aligned defects, harmful molecules (CO, NO and NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>) are found to be selectively detectable in air by measuring the variation of the conductance without any applied bias voltages. Therefore, the pyridine-type and the pyrrole-type N-doped CNTs are found to be useful materials for designing low-power sensors. Moreover, we also discuss how the dopant-defect density affects the transport properties. It is revealed that the pyridine-type and pyrrole-type N-doped CNTs could act as a highly sensitive quantum sensor material to detect even a single molecule.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112933"},"PeriodicalIF":2.4,"publicationDate":"2025-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106531","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-principle study of adsorbed CO on the sensing and photocatalytic properties of monolayer AlN: VAl -Hi + M(Be/Mg/Ca)","authors":"Yanxia Zhang ,&nbsp;Qingyu Hou ,&nbsp;Wen Ma ,&nbsp;Zhenchao Xu","doi":"10.1016/j.chemphys.2025.112945","DOIUrl":"10.1016/j.chemphys.2025.112945","url":null,"abstract":"<div><div>The presence of H_i and V_Al is unavoidable in the experimental preparation of monolayer AlN through metal organic vapor phase epitaxy or molecular beam epitaxy under vacuum conditions. On this basis, the adsorption characteristics of alkaline-earth metal atoms in monolayer Al₃₅H_iN₃₆ were initially investigated using density functional theory. Then, the adsorption and photocatalytic characteristics of CO toxic gas were studied on the basis of the Al₃₅H_iN₃₆ + M (Be/Mg/Ca) structure. Among all configurations of Al₃₅H_iN₃₆ + M-adsorbed CO, the Al₃₅H_iN₃₆ + Mg + CO-1 system exhibited the largest electric dipole moment, strongest carrier activity, and best redshift of the absorption spectrum. Therefore, Al₃₅H_iN₃₆ + Mg + CO-1 was the best photocatalyst, and its CO oxidation reaction began with the Eley–Rideal mechanism. Compared with Al₃₅H_iN₃₆ + Mg, Al₃₅H_iN₃₆ + Mg + CO-1 presented enhanced conductivity and stronger charge transfer. Therefore, Al₃₅H_iN₃₆ + Mg + CO-1 demonstrated the best gas-sensing performance. Al₃₅H_iN₃₆ + Mg is expected to be used as a sensor for the detection of CO gas or as a photocatalyst for CO oxidization.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112945"},"PeriodicalIF":2.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145106530","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":"Remarkable Li/K storage in cyclic[3]anthracene: Ultrahigh capacity and structural reversibility","authors":"Ghadah M. Al-Senani ,&nbsp;Nahed H. Teleb ,&nbsp;Mahmoud A.S. Sakr ,&nbsp;Salhah D. Al-Qahtani ,&nbsp;Omar H. Abd-Elkader ,&nbsp;Hazem Abdelsalam ,&nbsp;Qinfang Zhang","doi":"10.1016/j.chemphys.2025.112946","DOIUrl":"10.1016/j.chemphys.2025.112946","url":null,"abstract":"<div><div>The development of high-performance anode materials is crucial for advancing next-generation ion batteries. Here, we demonstrate cyclic[3]anthracene (C[3]A) as a high-performance anode material for Li/K-ion batteries through DFT calculations. Our results demonstrate that C[3]A exhibits exceptional structural stability, strong Li/K adsorption (binding energies up to −1.52 eV for Li and − 1.42 eV for K), and significant charge transfer. The material achieves remarkable theoretical specific capacities of 2359 mAh g⁻¹ for Li and 1846 mAh g⁻¹ for K, surpassing several advanced 2D materials. Despite substantial volume expansion during metal loading, C[3]A maintains excellent structural reversibility and thermal stability up to 400 K. Electronic structure analysis reveals a significant reduction in the energy gap—particularly in the periodic framework at high metal loading—indicating enhanced electrical conductivity. These outstanding properties, combined with the material's ability to accommodate both Li and K ions efficiently, position C[3]A as a promising candidate for high-performance energy storage applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112946"},"PeriodicalIF":2.4,"publicationDate":"2025-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118767","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":"The self-trapped holes in AlP:KH₂PO₄ crystals: A DFT + U description","authors":"Jianghai Wang ,&nbsp;Tingyu Liu ,&nbsp;Wei Hong ,&nbsp;Zehao Feng ,&nbsp;Huifang Li ,&nbsp;Xu Lu","doi":"10.1016/j.chemphys.2025.112942","DOIUrl":"10.1016/j.chemphys.2025.112942","url":null,"abstract":"<div><div>The self-trapped hole (STH) caused by the defect Al substituting for P (Al_P) in KH₂PO₄ (KDP) crystals have been studied by Density functional theory (DFT) + <em>U</em> and the bond distortion method (BDM). The STH is localized mainly on two O atoms in the lattice, with a shape characteristic of an O <em>2p</em> orbital and STHs can stably exist in this system. The STHs introduce isolated defect states (O <em>2p</em>) in the bandgap and generate an absorption spectrum peaking at 313 nm., which is consistent with experimental results. The defect transformation level of STH is in the bandgap, which can assist multi-photon absorption, thereby reducing laser-induced damage threshold (LIDT).</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112942"},"PeriodicalIF":2.4,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046262","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 study of differences in flotation behavior of quartz and muscovite","authors":"Wencheng Li ,&nbsp;Zhijun Ma ,&nbsp;Xingyuan Weng ,&nbsp;Yunsheng Zheng ,&nbsp;Hao Guo ,&nbsp;Huiling Xing ,&nbsp;Zhuomin Li ,&nbsp;Linfeng Cheng","doi":"10.1016/j.chemphys.2025.112943","DOIUrl":"10.1016/j.chemphys.2025.112943","url":null,"abstract":"<div><div>The flotation separation of quartz and muscovite, typical silicate minerals, is a notable challenge in mineral processing. Herein, first-principles calculations were employed to elucidate the fundamental causes of the differences between the flotation behaviors of the two minerals at the atomic scale. The electron transfer, chemical bonding information, projected density of states, and charge difference density of the two minerals were calculated through density functional theory and compared. The results suggest that quartz contains only Si<img>O strongly polar covalent bonds, whereas the structure of muscovite is dominated by Si<img>O covalent bonds, with the substitution of Si⁴⁺ with Al³⁺ introducing ionic Al<img>O bonds. At the same time, K⁺ in the interlayer compensates for the charge imbalance through pure ionic bonds. The computed adsorption energies of the cationic trapping agent dodecyl amine on quartz and muscovite were −2.103 and −5.879 kcal/mol, respectively, which is a notable difference. In line with the findings of flotation studies, this suggests that dodecyl amine can be adsorbed on both quartz and muscovite, but the adsorption is stronger on muscovite.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112943"},"PeriodicalIF":2.4,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046264","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":"Understanding the nucleophilicity of para-substituted anilines in methanol: reactivity and computational analyses","authors":"Amira Ghabi ,&nbsp;Rim Hamdi ,&nbsp;Amel Hedhli ,&nbsp;Jean-François Longevial ,&nbsp;Michéle Sindt ,&nbsp;Sahbi Ayachi ,&nbsp;Taoufik Boubaker","doi":"10.1016/j.chemphys.2025.112934","DOIUrl":"10.1016/j.chemphys.2025.112934","url":null,"abstract":"<div><div>We investigated the nucleophilic reactivity of a series of para-substituted anilines <strong>2a-2e</strong> through a combined kinetic and theoretical approach, employing their reactions with thiophenes <strong>1a-1c</strong> as electrophilic references in methanol at 20 °C. The satisfactorily correlations observed between the reaction rates and the oxidation potentials of the anilines provide compelling evidence for a single-electron transfer (SET) mechanism. Nucleophilicity parameters (<em>N</em>, s_N) were determined in methanol following Mayr's empirical eq. A particularly compelling finding of our study is the good correlation observed between the nucleophilicity parameters (<em>N</em>) of anilines <strong>2a-2e</strong> measured in methanol and those reported by Mayr in acetonitrile, demonstrating the role of solvent polarity in nucleophilic reactivity. Utilizing this correlation and the established relationship between <em>N</em> and the Hammett constant (σ_p), we predicted <em>N</em> values for five additional 4-X-anilines <strong>2f-2j</strong> (X = NO₂, CN, CF₃, F, and N(CH₃)₂). In addition, density functional theory (DFT) transition-state (TS) analyses provided activation free energies (ΔG^≠) for each para-substituent (X = OH, OCH₃, CH₃, H, Cl), all confirmed by a single imaginary frequency along the reaction coordinate. The computed ΔG^≠ values inversely correlate with N: electron-donating groups decrease, and electron-withdrawing groups increase the activation barrier. Furthermore, DFT calculations were conducted to explore relationships between <em>N</em> and various reactivity descriptors, including the global nucleophilicity index (ω⁻¹), dipole moment (μ), polarizability (α), and hyperpolarizability (β) for the ten para-X-substituted anilines <strong>2a-2j</strong>. The data reveal a clear structure–property framework for tuning the NLO response of substituted anilines. Molecules substituted with strong EWGs are superior candidates for NLO applications due to their high dipole moments, elevated polarizabilities, and exceptionally large hyperpolarizabilities.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112934"},"PeriodicalIF":2.4,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145046266","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}