Chemical Physics最新文献_第3页

An investigation of multifunctional properties of Ba2XBiO6 (X = Ga, In) double perovskites for green energy applications via first-principles calculations 利用第一性原理计算研究绿色能源应用中Ba2XBiO6 （X = Ga, In）双钙钛矿的多功能性质

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-26 DOI: 10.1016/j.chemphys.2025.112948

Malak Azmat Ali , Omar Alsalmi

{"title":"An investigation of multifunctional properties of Ba2XBiO6 (X = Ga, In) double perovskites for green energy applications via first-principles calculations","authors":"Malak Azmat Ali , Omar Alsalmi","doi":"10.1016/j.chemphys.2025.112948","DOIUrl":"10.1016/j.chemphys.2025.112948","url":null,"abstract":"<div><div>Lead-free double perovskites have gained significant attention as promising materials for optoelectronic and high-temperature thermoelectric green energy applications. In this study, we investigate the structural, electronic, optical, and thermoelectric properties of thermodynamically, dynamically, and structurally stable lead-free double perovskites, Ba<sub>2</sub>XBiO<sub>6</sub> (X = Ga, In), through first-principles calculations. Both compounds exhibit narrow direct band gaps of approximately 0.43 eV (Ba<sub>2</sub>GaBiO<sub>6</sub>) and 0.42 eV (Ba<sub>2</sub>InBiO<sub>6</sub>). The calculated effective masses for electrons and holes are notably low, facilitating efficient charge transport. The combination of these low effective masses and direct band gap characteristics enhances their suitability for photovoltaic and optoelectronic devices, as evidenced by calculated high absorption coefficients and low reflectivity. Thermoelectric assessments within the temperature range of 200–1000 K reveal high figures of merit of 0.674 (Ba<sub>2</sub>GaBiO<sub>6</sub>) and 0.731 (Ba<sub>2</sub>InBiO<sub>6</sub>) at 1000 K, confirming their potential as high-temperature thermoelectric materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112948"},"PeriodicalIF":2.4,"publicationDate":"2025-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217503","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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Theoretical insights on thermoelectric transport properties and optical properties of half Heusler FeTaX (X = As, Sb, Sn) for low cost energy applications 半Heusler FeTaX （X = As, Sb, Sn）在低成本能源应用中的热电输运性质和光学性质的理论见解

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-23 DOI: 10.1016/j.chemphys.2025.112953

Farhan Yousaf , Fahim Ahmed , Najam UL Hassan , Sajad Hussain

{"title":"Theoretical insights on thermoelectric transport properties and optical properties of half Heusler FeTaX (X = As, Sb, Sn) for low cost energy applications","authors":"Farhan Yousaf , Fahim Ahmed , Najam UL Hassan , Sajad Hussain","doi":"10.1016/j.chemphys.2025.112953","DOIUrl":"10.1016/j.chemphys.2025.112953","url":null,"abstract":"<div><div>This study presents a detailed first-principles investigation of the electronic, thermoelectric, and optical properties of half-Heusler compounds FeTaX (X = As, Sb, Sn). All compounds crystallize in a cubic structure (S.G. F-43 m) with negative formation energies and phonon spectra free of imaginary frequencies, confirming their structural and thermodynamic stability. The calculated indirect bandgaps fall in the range of 0.86–0.99 eV. Thermoelectric analysis shows that FeTaSn exhibits the best performance, reaching a peak ZT value of 1.12 at 1200 K, highlighting its potential for high-temperature thermoelectric generators. FeTaSb and FeTaAs also show competitive values with ZT = 0.95 and 0.72, respectively. Optical analysis reveals significant absorption coefficients and strong dielectric responses in the visible region, particularly for FeTaSn, which combines high optical conductivity with low reflectivity. These results demonstrate that FeTaX compounds, especially FeTaSn, are promising candidates for both thermoelectric and optoelectronic applications, offering pathways toward cost-effective and sustainable energy technologies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112953"},"PeriodicalIF":2.4,"publicationDate":"2025-09-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145217504","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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Ecofriendly high-performance low-cost Cu₂ZnSnSe₄ solar cells: Experimental characterization and SCAPS-1D simulation 环保高性能低成本Cu₂ZnSnSe₄太阳能电池：实验表征和SCAPS-1D模拟

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-23 DOI: 10.1016/j.chemphys.2025.112952

Feriha Afrah Boukhelkhal , Naceur Selmane , Ali Cheknane , Moustafa Noureddine , Abdelhalim Zoukel , Nilgun Baydogan , Büşra Günalan , Hikmat S. Hilal

{"title":"Ecofriendly high-performance low-cost Cu₂ZnSnSe₄ solar cells: Experimental characterization and SCAPS-1D simulation","authors":"Feriha Afrah Boukhelkhal , Naceur Selmane , Ali Cheknane , Moustafa Noureddine , Abdelhalim Zoukel , Nilgun Baydogan , Büşra Günalan , 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/MoSe<sub>2</sub>/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 × 10<sup>16</sup> cm<sup>−3</sup>. With these parameters, the cell exhibits an open-circuit potential 0.56 V, a short-circuit potential 47.33 mA/cm<sup>2</sup> 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}

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From sublimation to tautomerization and aggregation: Infrared spectroscopic insights into ammonium thiocyanate dissociation at low temperatures 从升华到互变异构和聚集：低温下硫氰酸铵解离的红外光谱研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-22 DOI: 10.1016/j.chemphys.2025.112951

Swaroop Chandra , C. Sruthi , N. Ramanathan , K. Sundararajan

引用次数: 0

Strain engineering of TiS2/WS2 layered heterojunction materials for instrument sensors: A DFT study 仪器传感器用TiS2/WS2层状异质结材料的应变工程：DFT研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-21 DOI: 10.1016/j.chemphys.2025.112950

Yang Zhou

{"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 TiS<sub>2</sub>/WS<sub>2</sub> layered heterojunctions, including TiS<sub>2</sub>/WS<sub>2</sub>, TiS<sub>2</sub>/WS<sub>2</sub>/TiS<sub>2</sub>, and WS<sub>2</sub>/TiS<sub>2</sub>/WS<sub>2</sub>. 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 WS<sub>2</sub> layer to the TiS<sub>2</sub> 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 TiS<sub>2</sub>/WS<sub>2</sub>/TiS<sub>2</sub> heterojunction exhibits an absorption coefficient as high as 1.82 × 10<sup>5</sup> cm<sup>−1</sup>, 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}

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Highly sensitive parts per trillion detection of microwave assisted V2O5 nano-flake sensor for hazardous NO2 微波辅助V2O5纳米片传感器对有害二氧化氮的高灵敏度万亿分之一检测

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-20 DOI: 10.1016/j.chemphys.2025.112949

R. Aysha Parveen , E. Vinoth , J. Archana , S. Ponnusamy , M. Navaneethan

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Predicting structural relaxation in supercooled small molecules via molecular dynamics simulations and microscopic theory 通过分子动力学模拟和微观理论预测过冷小分子的结构弛豫

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-19 DOI: 10.1016/j.chemphys.2025.112947

Anh D. Phan , Ngo T. Que , Nguyen T.T. Duyen

{"title":"Predicting structural relaxation in supercooled small molecules via molecular dynamics simulations and microscopic theory","authors":"Anh D. Phan , Ngo T. Que , 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}

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Theoretical study on detection of harmful molecules for designing carbon-nanotube-based sensors 碳纳米管传感器有害分子检测的理论研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-18 DOI: 10.1016/j.chemphys.2025.112933

Yoshitaka Fujimoto

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First-principle study of adsorbed CO on the sensing and photocatalytic properties of monolayer AlN: VAl -Hi + M(Be/Mg/Ca) 吸附CO对单层AlN: VAl -Hi + M（Be/Mg/Ca）感光催化性能的第一性原理研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-13 DOI: 10.1016/j.chemphys.2025.112945

Yanxia Zhang , Qingyu Hou , Wen Ma , Zhenchao Xu

{"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 , Qingyu Hou , Wen Ma , 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<sub>i</sub> and V<sub>Al</sub> 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 Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> were initially investigated using density functional theory. Then, the adsorption and photocatalytic characteristics of CO toxic gas were studied on the basis of the Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + M (Be/Mg/Ca) structure. Among all configurations of Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + M-adsorbed CO, the Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + Mg + CO-1 system exhibited the largest electric dipole moment, strongest carrier activity, and best redshift of the absorption spectrum. Therefore, Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + Mg + CO-1 was the best photocatalyst, and its CO oxidation reaction began with the Eley–Rideal mechanism. Compared with Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + Mg, Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + Mg + CO-1 presented enhanced conductivity and stronger charge transfer. Therefore, Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + Mg + CO-1 demonstrated the best gas-sensing performance. Al<sub>35</sub>H<sub>i</sub>N<sub>36</sub> + 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}

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Remarkable Li/K storage in cyclic[3]anthracene: Ultrahigh capacity and structural reversibility 环[3]蒽中显著的Li/K存储：超高容量和结构可逆性

IF 2.4 3区化学

Chemical Physics Pub Date : 2025-09-13 DOI: 10.1016/j.chemphys.2025.112946

Ghadah M. Al-Senani , Nahed H. Teleb , Mahmoud A.S. Sakr , Salhah D. Al-Qahtani , Omar H. Abd-Elkader , Hazem Abdelsalam , Qinfang Zhang

{"title":"Remarkable Li/K storage in cyclic[3]anthracene: Ultrahigh capacity and structural reversibility","authors":"Ghadah M. Al-Senani , Nahed H. Teleb , Mahmoud A.S. Sakr , Salhah D. Al-Qahtani , Omar H. Abd-Elkader , Hazem Abdelsalam , 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<sup>−1</sup> for Li and 1846 mAh g<sup>−1</sup> 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}

引用次数: 0