Chemical PhysicsPub Date : 2025-09-26DOI: 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}
Chemical PhysicsPub Date : 2025-09-23DOI: 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}
{"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}
Chemical PhysicsPub Date : 2025-09-22DOI: 10.1016/j.chemphys.2025.112951
Swaroop Chandra , C. Sruthi , N. Ramanathan , K. Sundararajan
{"title":"From sublimation to tautomerization and aggregation: Infrared spectroscopic insights into ammonium thiocyanate dissociation at low temperatures","authors":"Swaroop Chandra , C. Sruthi , N. Ramanathan , 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 (NH<sub>4</sub>SCN) during the sublimation of NH<sub>4</sub>SCN to form isothiocyanic acid (HNCS; a tautomer of HSCN) and ammonia (NH<sub>3</sub>) was evidenced by matrix isolation infrared spectroscopy. HNCS was observed to behave differently within Ar and N<sub>2</sub>, on annealing the matrices. Formation of homodimers of HNCS is notably more rapid in N<sub>2</sub> than in Ar. Interestingly, the infrared spectra of solid film of NH<sub>4</sub>SCN at 10 K obtained by refreezing sublimed NH<sub>4</sub>SCN 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}
Chemical PhysicsPub Date : 2025-09-21DOI: 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}
Chemical PhysicsPub Date : 2025-09-20DOI: 10.1016/j.chemphys.2025.112949
R. Aysha Parveen , E. Vinoth , J. Archana , S. Ponnusamy , M. Navaneethan
{"title":"Highly sensitive parts per trillion detection of microwave assisted V2O5 nano-flake sensor for hazardous NO2","authors":"R. Aysha Parveen , E. Vinoth , J. Archana , S. Ponnusamy , M. Navaneethan","doi":"10.1016/j.chemphys.2025.112949","DOIUrl":"10.1016/j.chemphys.2025.112949","url":null,"abstract":"<div><div>Among few layered metal oxides, one of the most effective metal oxides for detecting NO<sub>2</sub> is vanadium oxide (V<sub>2</sub>O<sub>5</sub>), which has van der Waals interacted stacked VO<sub>6</sub> octahedral units, multiple oxidation state, less toxicity, abundancy, and Lewis base nature. Hence, microwave assisted V<sub>2</sub>O<sub>5</sub> nano-flakes (NFs) were synthesized with active sites and oxygen defects. The activation energy of 741.3 kJ/mol, with surface area of 67.9 m<sup>2</sup>/g favors more interactive sites for NO<sub>2</sub>. For 20 ppm NO<sub>2</sub> at 170 °C, a high response of 152.4 % with an ultra-low LOD of 413 ppt has attained. Further, the sensor demonstrates a long-term stability over 30 days, as well as the stability towards relative humidity and good selectivity towards NO<sub>2</sub> elucidates the potential for NO<sub>2</sub> detection in environmental monitoring applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"601 ","pages":"Article 112949"},"PeriodicalIF":2.4,"publicationDate":"2025-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145262284","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}
Chemical PhysicsPub Date : 2025-09-19DOI: 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}
Chemical PhysicsPub Date : 2025-09-18DOI: 10.1016/j.chemphys.2025.112933
Yoshitaka Fujimoto
{"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}
Chemical PhysicsPub Date : 2025-09-13DOI: 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}
Chemical PhysicsPub Date : 2025-09-13DOI: 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}