Journal of Physics and Chemistry of Solids最新文献_第8页

DFT screening of single atom catalysts in van der Waals gap of Ti3C2Tx MXenes for enhanced hydrogen evolution reaction

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-18 DOI: 10.1016/j.jpcs.2025.112635

Mohsen Tamtaji, Mohammad Kazemeini

{"title":"DFT screening of single atom catalysts in van der Waals gap of Ti3C2Tx MXenes for enhanced hydrogen evolution reaction","authors":"Mohsen Tamtaji, Mohammad Kazemeini","doi":"10.1016/j.jpcs.2025.112635","DOIUrl":"10.1016/j.jpcs.2025.112635","url":null,"abstract":"<div><div>Single-atom catalysts (SACs) on MXene surfaces are extensively studied for various electrochemical reactions. The impact of van der Waals (vdW) interactions, however, on such catalysts’ activity has not been systematically explored through a high throughput screening. The current study uses the vdW interactions in a double-layer Ti3C2Tx MXene to improve the hydrogen evolution reaction (HER). In this venue, the density functional theory (DFT + D3) was applied to study double-layer MXenes supported 3d, 4d, and 5d transition metals, labeled as MvdW@Ti3C2Tx. The goal was to identify SACs with appropriate electrochemical and thermodynamic stability and low HER overpotentials. It was discovered that, the HER may occur within the vdW gap of TcvdW@Ti3C2Tx and RevdW@Ti3C2Tx, resulting in overpotentials of 0.06 and 0.03 V, respectively. The improved HER activity was attributed to the charge density present in the corresponding vdW gaps. Density of states (DOS) analysis showed the hybridization of the dyz orbital of active sites with the s orbital of the H∗ intermediate through the HER. This work is of great importance in the discovery and design of multi-layer electrocatalysts, making vdW interactions an effective tool in electrochemistry at room temperature.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112635"},"PeriodicalIF":4.3,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Anchoring silver nanoparticles on graphene quantum dots: A highly efficient, green, and rapid nano-catalyst for the reduction of nitro compounds and tandem reductive Ugi reactions

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-18 DOI: 10.1016/j.jpcs.2025.112633

Saeed Torabi, Tahereh Nasiriani, Siamak Javanbakht, Ahmad Shaabani

{"title":"Anchoring silver nanoparticles on graphene quantum dots: A highly efficient, green, and rapid nano-catalyst for the reduction of nitro compounds and tandem reductive Ugi reactions","authors":"Saeed Torabi, Tahereh Nasiriani, Siamak Javanbakht, Ahmad Shaabani","doi":"10.1016/j.jpcs.2025.112633","DOIUrl":"10.1016/j.jpcs.2025.112633","url":null,"abstract":"<div><div>In this work, silver nanoparticles (AgNPs) were successfully anchored on the surface of graphene quantum dots (GQDs). The resulting GQDs/AgNPs were then applied as a nano-catalyst for the reduction of nitro compounds, after confirming their stability at various pH. For this purpose, the reduction of nitrobenzene (NB) was selected as a model reaction in the presence of sodium borohydride (NaBH4) under green conditions and controlled by UV–vis spectroscopy. The kinetic of the reaction was investigated and found that the reaction followed a pseudo-first-order kinetic model. Interestingly, further studies showed that a minimum amount of the catalyst (1 μg) exhibited excellent efficiency and achieved a high reduction rate. (observed rate constant, kobs = 2.5 × 10−3 s−1 and normalized rate constant, knor = 2500 s−1mg−1). Additionally, the catalytic activity of the resulting GQDs/AgNPs was examined to promote the reduction reaction of NB derivatives and the tandem Ugi reactions. The products of both reactions were prepared in good to high yields (80–94 %). The outstanding advantages of the present catalyst include its green protocol, eco-friendly, inexpensive, rapid reaction, mild reaction conditions, and operational simplicity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112633"},"PeriodicalIF":4.3,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453066","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A DFT analysis of enhanced structural, mechanical, elastic tensor analysis, optical, electronic, thermoelectric and magnetic characteristics of X2ScHgCl6 (X=Cs, Rb)

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112637

Nasarullah , Mubashar Nazar , Syed Muhammad Kazim Abbas Naqvi , Gamil A.A.M. Al-Hazmi , Yazen M. Alawaideh

{"title":"A DFT analysis of enhanced structural, mechanical, elastic tensor analysis, optical, electronic, thermoelectric and magnetic characteristics of X2ScHgCl6 (X=Cs, Rb)","authors":"Nasarullah , Mubashar Nazar , Syed Muhammad Kazim Abbas Naqvi , Gamil A.A.M. Al-Hazmi , Yazen M. Alawaideh","doi":"10.1016/j.jpcs.2025.112637","DOIUrl":"10.1016/j.jpcs.2025.112637","url":null,"abstract":"<div><div>This study employs first-principles calculations to investigate the physical properties of X2ScHgCl6 (X = Cs or Rb). The mBJ functional is used to ensure accurate and comprehensive analysis on these physical features. The results show that X2ScHgCl6 show significant thermodynamic and structural stability. The mechanical properties confirm that both HDPs are mechanically stable, as verified by the Born stability criteria. The positive values of Cauchy pressure (Cp) calculated as 4.09 GPa for Cs2ScHgCl6 and 7.09 GPa for Rb2ScHgCl6, further indicate the presence of ionic bonding in these materials. To explore their electronic behavior, the band gaps (Eg) and dispersion of electronic states are analysed. Rb2ScHgCl6 displays a direct Eg of 2.23 eV in spin-up and 3.57 eV in spin-down states, while Cs2ScHgCl6 shows direct Eg of 2.25 eV in spin-down and 3.21 eV in spin-up states, confirming their semiconducting nature. The maximum optical conductivity for Rb2ScHgCl6 is calculated to be 5165 1/Ωcm at 12.83 eV, while for Cs2ScHgCl6, it is 4595 1/Ωcm at 13.20 eV. The imaginary dielectric ε2(ω) reveals absorption peaks, reaching a maximum value of at 5.52 eV and for Rb2ScHgCl6 and at 5.42 eV for Cs2ScHgCl6. The optical conduction shows peaks extending beyond the UV range, indicating that these substances are interesting options for solar energy uses. The high ZT values of 0.91 and 0.90 at 50K for Rb2ScHgCl6 and Cs2ScHgCl6, respectively, indicate their potential suitability for low-temperature thermoelectric (TE) applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112637"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437157","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Investigation of dual absorbers with novel MXene doped perovskite for Extraordinary performance of perovskite solar cells

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112643

Sagar Bhattarai , K. Deepthi Jayan , Prakash Kanjariya , Pawan Sharma , Ramneet Kaur , Jaya Madan , Mohd Zahid Ansari , Saikh Mohammad Wabaidur , Rahul Pandey

{"title":"Investigation of dual absorbers with novel MXene doped perovskite for Extraordinary performance of perovskite solar cells","authors":"Sagar Bhattarai , K. Deepthi Jayan , Prakash Kanjariya , Pawan Sharma , Ramneet Kaur , Jaya Madan , Mohd Zahid Ansari , Saikh Mohammad Wabaidur , Rahul Pandey","doi":"10.1016/j.jpcs.2025.112643","DOIUrl":"10.1016/j.jpcs.2025.112643","url":null,"abstract":"<div><div>This study focuses on the numerical modeling of methylammonium lead halide (MAPbl3-XClX) based perovskite solar cells (PSCs) under optimal conditions. The selection of two perovskite materials, MAPbl3-XClX and MAPbI3+Ti3C2, as the light absorber is advantageous due to their ability to achieve a broader absorption spectrum, with both materials having a bandgap in the range of 1.55 eV–1.6 eV, which is comparable to that of methylammonium lead iodide (MAPbI3). While these materials still contain lead and thus share the same toxicity concerns, the introduction of MXenes like Ti3C2 enhances stability, improves charge transport, and increases overall efficiency, making them more viable for long-term applications. To further enhance device efficiency, selecting stable and high-performing carrier transport materials (CTMs) is a key strategy. Among the proposed options, the combination of Spiro-OMeTAD and ZnO as CTMs, along with an optimized thickness of the MAPbl3-XClX and MAPbI3+Ti3C2 layers, resulted in a higher power conversion efficiency (PCE) of 27.12 % under AM1.5 photo illumination. Moreover, minimizing defects in PSC devices is crucial for further optimization and future advancements.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112643"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Influence of metalloid elements (Ge, As and In) on the electronic and optical properties of GaN semiconductor: A first-principles investigation

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112636

Tianrun Zheng

{"title":"Influence of metalloid elements (Ge, As and In) on the electronic and optical properties of GaN semiconductor: A first-principles investigation","authors":"Tianrun Zheng","doi":"10.1016/j.jpcs.2025.112636","DOIUrl":"10.1016/j.jpcs.2025.112636","url":null,"abstract":"<div><div>GaN is recognized as the fascinating third generation semiconductor material because of the wide band gap, good electronic mobility and high breakdown electric field. However, the improvement of electronic and optical properties is very significance so as to meet the demand of the future optoelectronic devices. To improve the electronic and optical properties of GaN semiconductor, the effect of metalloid elements on the structural stability, electronic and optical properties of the hexagonal GaN is studied by the first-principles calculations. Similar to the semiconductor feature of Ga, three doped metalloid elements: Ge, As and In are considered. The calculated result shows that three TM-doped GaN are thermodynamic stability. In particular, the Ge-doped GaN has excellent thermodynamic stability compared with the As-doped and In-doped GaN. Importantly, it is found that the Ge-doping GaN shows metallic behavior. Furthermore, the calculated band gap of the As-doped and In-doped GaN is smaller than that of the band gap of GaN. Naturally, these doped metalloid elements are beneficial to the electronic mobility and electronic transport capacity for GaN semiconductor. In addition, the In-doping induces the first peak to red shift from the ultraviolet region to the visible light. Therefore, I believe that these metalloid elements can improve the electronic and optical properties of GaN semiconductor.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112636"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the structural,electronic, elastic and thermodynamic properties of TM5Sn2Si (TM=Nb, Cr, W, Mo, Ti, Re) based on first-principles calculations

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112639

Na Zhu , Xudong Zhang , Feng Wang , Yongxin Guo

{"title":"Exploring the structural,electronic, elastic and thermodynamic properties of TM5Sn2Si (TM=Nb, Cr, W, Mo, Ti, Re) based on first-principles calculations","authors":"Na Zhu , Xudong Zhang , Feng Wang , Yongxin Guo","doi":"10.1016/j.jpcs.2025.112639","DOIUrl":"10.1016/j.jpcs.2025.112639","url":null,"abstract":"<div><div>The study investigates some physical properties of TM5Sn2Si (TM = Nb, Cr, W, Mo, Ti, Re), including formation enthalpy and thermodynamic stability, elastic constants and elastic modulus, Poisson's ratio and hardness, band structure, electronic density of state and the difference density of electron, Debye temperature and the minimum thermal conductivity employing first-principles calculations. All TM5Sn2Sis phases have thermodynamic stability and metal behavior. Additionally, All TM5Sn2Sis phases are elastic anisotropic, and W5Sn2Si, Mo5Sn2Si, Re5Sn2Si are ductile materials, Nb5Sn2Si and Ti5Sn2Si are brittleness. Cr5Sn2Si embody ductile material. All TM5Sn2Sis phases own the higher Young's modulus and each material has anisotropy of Young's modulus. Besides, all TM5Sn2Sis phases carry the higher Debye temperature and higher the minimum conduction, they are potentially materials for thermal barrier coatings. Moreover, the thermal conductivity of these compounds is anisotropic.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112639"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143488937","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Copper doping tunes d-band center to enhance hydrogen evolution in global minimum Fe clusters on FeN4‒graphene

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-17 DOI: 10.1016/j.jpcs.2025.112640

Jiu-Ning Wang , Qasim Qasim , Wei Xu , Wang-Lai Cen

{"title":"Copper doping tunes d-band center to enhance hydrogen evolution in global minimum Fe clusters on FeN4‒graphene","authors":"Jiu-Ning Wang , Qasim Qasim , Wei Xu , Wang-Lai Cen","doi":"10.1016/j.jpcs.2025.112640","DOIUrl":"10.1016/j.jpcs.2025.112640","url":null,"abstract":"<div><div>The creation of efficient and economical electrocatalysts for hydrogen evolution reaction (HER) is crucial for positioning hydrogen as a clean and sustainable energy carrier. Iron (Fe) is a viable candidate, due to its prevalence and affordability. We examine the effects of size and copper (Cu) doping on Fe clusters supported by FeN4‒graphene substrate (Fen‒FeNC, n = 1–6) for the hydrogen evolution process utilizing density functional theory (DFT) simulations. The stable configurations of the Fen‒FeNC are determined using a global optimization technique. The results indicate that Fe clusters have positive stability owing to the robust electronic interactions with the substrate, with Fe4–FeNC identified as the most stable configuration. Nevertheless, pure Fe clusters fail to attain ideal hydrogen adsorption free energy for the HER, thereby constraining their catalytic activity. To resolve this, Cu atoms are incorporated into the Fe4 clusters, yielding the Fe3Cu1–FeNC, Fe2Cu2–FeNC, and Fe1Cu3–FeNC models. The introduction of Cu efficiently adjusts the hydrogen adsorption strength by altering the d-band center, enabling Fe2Cu2–FeNC to attain an optimal distribution of active sites with adsorption free energies |△G∗H| < 0.1 eV. This study emphasizes the structural and electrical determinants affecting the hydrogen evolution reaction activity of iron clusters on FeN4‒graphene. This highlights the capability of Cu alloying to improve catalytic performance via electronic modulation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112640"},"PeriodicalIF":4.3,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143453065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Advancing organic solar cells: The role of CSi quantum dots in optimized donor–acceptor configurations

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-16 DOI: 10.1016/j.jpcs.2025.112613

Hala Ouarrad , Lalla Btissam Drissi

{"title":"Advancing organic solar cells: The role of CSi quantum dots in optimized donor–acceptor configurations","authors":"Hala Ouarrad , Lalla Btissam Drissi","doi":"10.1016/j.jpcs.2025.112613","DOIUrl":"10.1016/j.jpcs.2025.112613","url":null,"abstract":"<div><div>In this study, we performed Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) calculations in order to explore the optoelectronic and photovoltaic properties of donor–acceptor (DA) architectures for organic solar cells (OSCs). The study focused on employing donor molecules comprising oligofuran and oligothiophene, paired with CSi quantum dots as the acceptor nanomaterial. Analysed in both gas phase and chlorobenzene solution, three DA categories were identified: coplanar, nearly coplanar, and twisted nanomaterials. The results demonstrate that these structures are energetically stable, with Si-C conformers exhibiting superior stability and greater electrophilicity compared to C-C conformers. Conjugation within these structures reduces the HOMO–LUMO gap due to significant hybridization of frontier molecular orbitals and slightly decreases the optical energy gap. The high absorption peak intensities and suitable optical energy gap values in chlorobenzene make these materials promising for photovoltaic applications. Calculations of the open-circuit voltage further confirm that these DA structures are excellent candidates for enhancing OSCs performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112613"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The prospect of CuX (X=O, S, Se) co-catalysts in photocatalysis: From engineering heterostructural integrity towards enhanced photocatalytic activities – A concise review

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-16 DOI: 10.1016/j.jpcs.2025.112634

Shruti Jain , Swati , Mohammed Ismael , Muhammad Tahir , Pardeep Singh , Pankaj Raizada , Bhupinder Singh , Van-Huy Nguyen , Naveen Kumar

{"title":"The prospect of CuX (X=O, S, Se) co-catalysts in photocatalysis: From engineering heterostructural integrity towards enhanced photocatalytic activities – A concise review","authors":"Shruti Jain , Swati , Mohammed Ismael , Muhammad Tahir , Pardeep Singh , Pankaj Raizada , Bhupinder Singh , Van-Huy Nguyen , Naveen Kumar","doi":"10.1016/j.jpcs.2025.112634","DOIUrl":"10.1016/j.jpcs.2025.112634","url":null,"abstract":"<div><div>Recent progress in photocatalytic degradation and hydrogen generation highlights the role of co-catalysts in the efficiency of semiconductors-based photocatalysts. Co-catalysts provide an adequate solution to boost photocatalytic performance. This review first covers the synthesis methods for CuX along with the loading method of the co-catalysts to the base catalyst. Because of cost-effectiveness, compositional flexibility, outstanding physiochemical stability, tunable crystal phase narrow band gap, non-toxicity, adjustable microstructure, etc., copper-based co-catalysts have stimulated immense attention as they can magnify photocatalytic performance. The fundamental principles of photocatalytic degradation of organic molecules and hydrogen production are highly outlined. Then, the co-catalytic activities of various Cu-based materials involving Cu oxides, Cu sulfides, and Cu selenide are thoroughly discussed when they are coupled with base semiconductor materials (metal oxides, metal sulfides, nitrides, etc.), to attain a rationally designed photocatalyst for enhancing photocatalytic reactions. This review is expected to upgrade research on efficient co-catalyst design to refine the charge carrier separation in photocatalytic systems for CO2 adsorption ability, light harvesting, and acting as reactive sites for the reduction reaction.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112634"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445267","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Conduction mechanism and dielectric relaxation in LiMg0.5Fe2O4 spinel ferrite: A temperature- and frequency-dependent complex impedance study

IF 4.3 3区材料科学

Journal of Physics and Chemistry of Solids Pub Date : 2025-02-16 DOI: 10.1016/j.jpcs.2025.112631

Ibtihel Soudani , Fahad N. Almutairi , Iskandar Chaabane , Abderrazek Oueslati , Abdelhedi Aydi , Kamel Khirouni

{"title":"Conduction mechanism and dielectric relaxation in LiMg0.5Fe2O4 spinel ferrite: A temperature- and frequency-dependent complex impedance study","authors":"Ibtihel Soudani , Fahad N. Almutairi , Iskandar Chaabane , Abderrazek Oueslati , Abdelhedi Aydi , Kamel Khirouni","doi":"10.1016/j.jpcs.2025.112631","DOIUrl":"10.1016/j.jpcs.2025.112631","url":null,"abstract":"<div><div>The development of multifunctional materials represents a leading area of research, aiming to enhance material versatility for a wide range of applications. Ferrite materials have garnered important interest due to their exceptional properties. In this study, LiMg0.5Fe2O4 was synthesized by solid-state reaction with sintering at 1100 °C. X-ray powder diffraction confirmed the formation of a single cubic spinel phase with the Fd <math><mrow><mover><mn>3</mn><mo>‾</mo></mover></mrow></math> m space group. The scanning electron microscopy revealed a grain size of approximately 2.27 μm. Impedance spectroscopy was conducted over a temperature range of 300 K–390 K and a frequency range of 102Hz–106 Hz. The Nyquist plot highlighted the contributions of grain, grain boundary, and electrode effects across a studied temperature range. AC conductivity follows the Jonscher law and conduction mechanisms governed by the correlated barrier hopping and non-overlapping small-polaron tunneling models. Furthermore, the temperature coefficient of resistivity suggests that LiMg0.5Fe2O4 is a promising candidate for optoelectronic devices, infrared radiation detection, and bolometric applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"201 ","pages":"Article 112631"},"PeriodicalIF":4.3,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445270","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0