Chemical Physics最新文献

Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-30 DOI: 10.1016/j.chemphys.2025.112709

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

{"title":"Modulation of electronic properties and band alignment in h-BN/diamond heterostructures with various dopants under biaxial strain","authors":"Shipei Ji , Hang Xu , Jiping Hu , Xiaotian Yang , Jun Zhang , YiPu Qu , Fang Wang , Juin J. Liou , Yuhuai Liu","doi":"10.1016/j.chemphys.2025.112709","DOIUrl":"10.1016/j.chemphys.2025.112709","url":null,"abstract":"<div><div>The h-BN/diamond mixed-dimensional heterostructure demonstrates significant potential in optoelectronic devices. This study investigates the optoelectronic properties of X doped h-BN (X = Al, Ga, P, As) / diamond (111) heterostructures using first-principles calculations under biaxial strain. The results reveal that different doping atoms influence the electronic structure and charge transfer direction in Al<sub>B</sub>/Ga<sub>B</sub>/Ga<sub>N</sub> doped systems, all exhibiting type-II bandgaps. The h-BN/diamond heterostructure achieves a maximum light absorption coefficient of 6.7 × 10<sup>5</sup> cm<sup>−1</sup> at 5.33 eV, while the light absorption peaks of other doped structures are reduced and shifted. The conduction band offset (CBO) for Al<sub>B</sub>/Ga<sub>B/</sub>Al<sub>N</sub>/Ga<sub>N</sub> doped systems is less than 1 eV, which increases leakage risks. Biaxial strains ranging from −6 % to 6 % induce a linear increase in bandgaps, effectively tuning their size. This tunability highlights the potential applications of these heterostructures in the design and fabrication of advanced optoelectronic devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112709"},"PeriodicalIF":2.0,"publicationDate":"2025-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739763","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

Enhanced CO2 reduction on transition metal-doped AlN and GaN quantum dots: A DFT study 掺杂过渡金属的氮化铝和氮化镓量子点对二氧化碳还原作用的增强：DFT 研究

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-29 DOI: 10.1016/j.chemphys.2025.112723

Zhilong Wang , Nahed H. Teleb , Mahmoud A.S. Sakr , Omar H. Abd-Elkader , Hazem Abdelsalam , Qinfang Zhang

引用次数: 0

Predicting surface tension and surface composition of multicomponent liquid mixtures. (I) Ternary mixtures of isopropanol, water, and n-decane or n-tetradecane

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-29 DOI: 10.1016/j.chemphys.2025.112718

Wenchao Ma , Na Du , Wanguo Hou

引用次数: 0

Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-29 DOI: 10.1016/j.chemphys.2025.112724

Ayesha Batool , Muhammad Nadeem Asghar , Rimsha Rehman , Muhammad Shahzad Sharif , Ayesha Mohyuddin , Asad Muhammad Khan

{"title":"Green microemulsion systems with choline-based SAILs: Formulation and piperine delivery","authors":"Ayesha Batool , Muhammad Nadeem Asghar , Rimsha Rehman , Muhammad Shahzad Sharif , Ayesha Mohyuddin , Asad Muhammad Khan","doi":"10.1016/j.chemphys.2025.112724","DOIUrl":"10.1016/j.chemphys.2025.112724","url":null,"abstract":"<div><div>Piperine, a bioactive compound in black pepper, has limited bioavailability due to its hydrophobicity. This study develops choline-based surface-active ionic liquid (SAIL) microemulsions (MEs) as biocompatible carriers to enhance piperine solubility and bioavailability. Oil-in-water (O/W) MEs were formulated using choline myristate [Ch][My], choline laurate [Ch][La], and Triton X-100 as surfactants, with isopropyl alcohol as a co-surfactant and eucalyptus oil as the oil phase. The ME region was identified using pseudo-ternary phase diagrams, and phase transitions were characterized via conductivity and microscopy. A D-optimal mixture design optimized O/W MEs for maximum piperine solubility. Stability studies confirmed robust formulations. FTIR analysis verified piperine incorporation without chemical interaction. In vitro drug release studies showed SAIL-based O/W MEs achieved 73 % piperine release in 24 h, outperforming conventional systems (54 %). These findings establish SAIL-based MEs as promising, thermally stable carriers for hydrophobic drugs like piperine.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112724"},"PeriodicalIF":2.0,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143746794","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

Thiophene oligomer based NIR dyes: Photophysical properties and application in dye sensitized solar cells

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-28 DOI: 10.1016/j.chemphys.2025.112721

Sumit Kumar Panja , Shyam Sunder Sharma , Khushboo Sharma , Kinjal Patel , Amrutlal L. Prajapat , Satyen Saha , Sayantan Bera , Nitin Srivastava , Jaymin Ray

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Enhancing oxygen reduction through proton transfer: Exploring the catalytic role of ajoene as a proton facilitator

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-27 DOI: 10.1016/j.chemphys.2025.112710

Fatemeh Soleymani-Bonoti , Neda Aminijam

引用次数: 0

Effects of carbon nanotube size and carbon dioxide concentration on the diffusion properties and local structure of mixed systems: A molecular dynamics simulation

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-26 DOI: 10.1016/j.chemphys.2025.112719

Yize Wang , Minghui Hu , Wei Gao , Chundi Liao , Ruoting Xu , Wenying He , Lili Sun , Huajie Feng

{"title":"Effects of carbon nanotube size and carbon dioxide concentration on the diffusion properties and local structure of mixed systems: A molecular dynamics simulation","authors":"Yize Wang , Minghui Hu , Wei Gao , Chundi Liao , Ruoting Xu , Wenying He , Lili Sun , Huajie Feng","doi":"10.1016/j.chemphys.2025.112719","DOIUrl":"10.1016/j.chemphys.2025.112719","url":null,"abstract":"<div><div>We utilized molecular dynamics simulations to investigate the adsorption, diffusion, and local structural evolution of CH<sub>4</sub>, CO<sub>2</sub>, SO<sub>2</sub>, and H<sub>2</sub>O mixtures in carbon nanotube (CNT) models with varying CO<sub>2</sub> concentrations (10–80 %) and CNT chiralities ((5, 5) to (22, 22)). All four components exhibited significant adsorption onto the CNT surfaces, with adsorption patterns varying substantially as tube diameter increased. CH<sub>4</sub> and CO<sub>2</sub> diffusion were more influenced by CNT size, whereas SO<sub>2</sub> and H<sub>2</sub>O diffusion showed weaker dependence. Significant differences in diffusion coefficients among the mixture components demonstrated the feasibility of using CNT systems for adsorption-based separation. Chirality (7, 7) was found to be most favorable for CH<sub>4</sub> and CO<sub>2</sub> diffusion. Additionally, a moderate increase in CO<sub>2</sub> concentration enhanced CH<sub>4</sub> and CO<sub>2</sub> diffusion, improving separation efficiency. The optimal separation conditions for CH<sub>4</sub> were identified at CO<sub>2</sub> concentrations of 20–50 % and CNT chiralities ranging from (5, 5) to (7, 7) at low temperatures.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112719"},"PeriodicalIF":2.0,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143739802","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

Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-25 DOI: 10.1016/j.chemphys.2025.112720

Yan Zhang, Yong-Sen Yang, Yu-Fei Luo, Jia-Hui Li, Shu-Zhuan Sun, Li Duan

{"title":"Direct Z-scheme SnC/InP heterostructure photocatalyst for overall water-splitting with broad optical absorption and strong catalytic activity","authors":"Yan Zhang, Yong-Sen Yang, Yu-Fei Luo, Jia-Hui Li, Shu-Zhuan Sun, Li Duan","doi":"10.1016/j.chemphys.2025.112720","DOIUrl":"10.1016/j.chemphys.2025.112720","url":null,"abstract":"<div><div>We investigate a SnC/InP heterostructure using first-principles calculation. The most stabilized C3 configuration belongs to a type-II band alignment with a smaller bandgap of 1.06 eV than those of 1.79 eV and 1.75 eV for InP and SnC monolayers respectively. The electrons migrate from SnC side to InP side, generating a built-in electric field from SnC to InP and band edge bending at the interface. Combining this small bandgap and the band edge offset demonstrates that the photogenerated carriers are transported along a direct <em>Z</em>-scheme pathway. Furthermore, the free energy of the hydrogen evolution reaction exhibits a negative value, implying that hydrogen can be spontaneously reduced. At the same time, the oxygen evolution reaction also becomes thermodynamically spontaneous upon applying an external potential 3.08 V. The SnC/InP heterostructure exhibits broad light absorption with peak value up to 3.86 × 10<sup>5</sup> cm<sup>−1</sup> at 2.9 eV in the visible light region. In addition, the higher solar-to‑hydrogen efficiency 15.35 %, strong catalytic activity under acidic, neutral and alkaline environments as well as large strain range from −4 % to 4 % confirm the tremendous potential of the SnC/InP heterostructure in photocatalytic overall water-splitting.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112720"},"PeriodicalIF":2.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143725014","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 analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X = K, Cs, Rb): A first-principles DFT study

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-25 DOI: 10.1016/j.chemphys.2025.112717

Fahim Ahmed , Mushtaq Ali , Farhan Yousaf , Najam Ul Hassan , Yasir Altaf

{"title":"Comprehensive analysis of structural, electronic, optical, and thermoelectric properties of X2PtCl6 (X = K, Cs, Rb): A first-principles DFT study","authors":"Fahim Ahmed , Mushtaq Ali , Farhan Yousaf , Najam Ul Hassan , Yasir Altaf","doi":"10.1016/j.chemphys.2025.112717","DOIUrl":"10.1016/j.chemphys.2025.112717","url":null,"abstract":"<div><div>Comprehensive analysis of X<sub>2</sub>PtCl<sub>6</sub> (X = K, Cs, Rb) is presented through a first principle approach. We have explored the structural, electronic, thermoelectric and optical properties of these compounds. All the compounds exhibit direct band gaps at Γ symmetry point. The bandgap values of 1.52 eV, 1.49 eV and 1.39 eV were observed for Rb<sub>2</sub>PtCl<sub>6</sub>, Cs<sub>2</sub>PtCl<sub>6</sub>, and K<sub>2</sub>PtCl<sub>6</sub>, compositions respectively. Highest ZT values of 0.31 was observed around 900 K. This enhancement in TE properties corresponds to the optimal band gap and large negative Seebeck coefficient values obtained through systematic replacement of Rb with K. Dielectric constant graphs show the majority of the peaks were observed in the visible and Ultraviolet regions. Other promising optical properties were observed which include high absorption coefficient and optical conductivity and low reflectivity (about 1–15 %). Overall, this study shows the potential of these compounds for applications like solar cells and waste heat conversion devices.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112717"},"PeriodicalIF":2.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143725058","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

Facile synthesis and green high-performance electromagnetic wave absorbing composite material based on biomass cotton and Ni @ nanoporous carbon

IF 2 3区化学

Chemical Physics Pub Date : 2025-03-25 DOI: 10.1016/j.chemphys.2025.112716

Zexuan Wang , Sen Lei , Chenge Liu , Ling Zhang , Xin Ma , Mingyang Gao , Qiang Li , Cheng Chen , Wu Zhao

{"title":"Facile synthesis and green high-performance electromagnetic wave absorbing composite material based on biomass cotton and Ni @ nanoporous carbon","authors":"Zexuan Wang , Sen Lei , Chenge Liu , Ling Zhang , Xin Ma , Mingyang Gao , Qiang Li , Cheng Chen , Wu Zhao","doi":"10.1016/j.chemphys.2025.112716","DOIUrl":"10.1016/j.chemphys.2025.112716","url":null,"abstract":"<div><div>In recent years, electromagnetic pollution has become a growing concern, and electromagnetic wave absorption materials are increasingly used to mitigate its effects. This study presents a biomass cotton/nickel MOFs-derived Ni@ nanoporous carbon@ carbon fiber (Ni@ NPC@ CF) composite material, prepared using hydrothermal and thermal decomposition methods. Microscopic observations reveal a uniform distribution of Ni@ NPC@ CF on the carbon fiber matrix. The composite exhibits multiple electromagnetic wave loss mechanisms: magnetic loss from nano‑nickel particles and electrical loss from nanoporous carbon and carbon fibers. With only a 20 % filling ratio and a thickness of 2.75 mm, the material achieves an RL<sub>min</sub> of −67 dB and an effective absorption bandwidth (EAB) of 7.23 GHz (RL < -10 dB). This study offers a practical solution for utilizing biomass as a high-performance, cost-effective, eco-friendly, and renewable carbon-based absorbent material, providing valuable insights for developing electromagnetic wave absorbing composites.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"595 ","pages":"Article 112716"},"PeriodicalIF":2.0,"publicationDate":"2025-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705848","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