Bulletin of Materials Science最新文献

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Enhanced multiferroic behaviour without phase degradation in high Sm-doped bismuth ferrite 高sm掺杂铋铁氧体中无相退化的增强多铁性行为
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-25 DOI: 10.1007/s12034-025-03423-4
Renuka Pithiya, P V Kanjariya
{"title":"Enhanced multiferroic behaviour without phase degradation in high Sm-doped bismuth ferrite","authors":"Renuka Pithiya,&nbsp;P V Kanjariya","doi":"10.1007/s12034-025-03423-4","DOIUrl":"10.1007/s12034-025-03423-4","url":null,"abstract":"<div><p>This study investigates the effect of high Sm doping on the multiferroic properties of bismuth ferrite while maintaining its phase purity. A series of Bi<sub>1<i>−x</i></sub>Sm<sub><i>x</i></sub>FeO<sub>3</sub> samples (<i>x</i> = 0.04, 0.08, 0.12, 0.16 and 0.20) were synthesized using the solid-state reaction method. Remarkably, the rhombohedral R3c structure was preserved without any phase transformation or impurity formation up to a maximum Sm doping of 20%, as confirmed by Rietveld refinement of X-ray diffraction data. The influence of high Sm doping on the structural, ferroelectric, ferromagnetic and dielectric properties was investigated. Significant enhancements in ferroelectric and ferromagnetic properties were observed in samples with higher Sm content. Additionally, increased remnant magnetization and coercive field were detected in the highly Sm-doped samples. The dielectric properties were evaluated to understand their evolution with increased Sm doping. An SEM analysis revealed well-formed grains without evidence of secondary phases up to 20% Sm doping. This study successfully correlated structural, ferroelectric, ferromagnetic and dielectric properties to elucidate the improvement in multiferroic behaviour induced by high Sm doping.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143875444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Impact of bio-filler concentration on the thermal and mechanical properties of epoxy nanocomposites 生物填料浓度对环氧纳米复合材料热力学性能的影响
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-25 DOI: 10.1007/s12034-025-03421-6
Atul A Patil, Priyanka S Shisode, Anil S Patil, Amol A Patil, Pramod P Mahulikar, Chetan B Patil
{"title":"Impact of bio-filler concentration on the thermal and mechanical properties of epoxy nanocomposites","authors":"Atul A Patil,&nbsp;Priyanka S Shisode,&nbsp;Anil S Patil,&nbsp;Amol A Patil,&nbsp;Pramod P Mahulikar,&nbsp;Chetan B Patil","doi":"10.1007/s12034-025-03421-6","DOIUrl":"10.1007/s12034-025-03421-6","url":null,"abstract":"<div><p>In the present investigation, the impact of bio-origin calcium carbonate (chicken eggshell) on the mechanical and thermal properties of binary epoxy/LDH nanocomposites was studied. The ternary nanocomposites of epoxy/LDH/bio-origin CaCO<sub>3</sub> were prepared by using Slurry-compounding technique, and the zeta potential results indicate that the average size of bio-origin CaCO<sub>3</sub> is around 125–185 nm. Tensile strength data clearly shows that 5.0 wt% bio-origin calcium carbonate (bio-origin CaCO<sub>3</sub>) concentrations in epoxy matrix showed optimum improvement in the tensile strength, impact resistance and toughness as compared to the virgin epoxy resin and other nanocomposites. The thermal properties of the nanocomposite system were also found to be maximum for the same concentration. The morphology of the nanocomposites shows superior bonding between the bio-nanofiller and epoxy resin, thus leading to an improvement of the mechanical properties at the same concentration (5.0 wt%).</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143875446","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Utilizing sodium salt complexed with biopolymer as ionic-conducting electrolyte membrane: a study of morphology, structure and ionic conductivity 钠盐与生物聚合物络合作为离子导电电解质膜的形态、结构及离子电导率研究
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-25 DOI: 10.1007/s12034-025-03419-0
Mohd Faiz Hassan, Muhammad Idlan Johar, Muhammad Zulhasnan Mohd Zahari, Chan Kok Sheng
{"title":"Utilizing sodium salt complexed with biopolymer as ionic-conducting electrolyte membrane: a study of morphology, structure and ionic conductivity","authors":"Mohd Faiz Hassan,&nbsp;Muhammad Idlan Johar,&nbsp;Muhammad Zulhasnan Mohd Zahari,&nbsp;Chan Kok Sheng","doi":"10.1007/s12034-025-03419-0","DOIUrl":"10.1007/s12034-025-03419-0","url":null,"abstract":"<div><p>In this work, we constructed solid-state membranes by dissolving a combination of starch and sodium hydrogen sulfate in distilled water and glycerin, making use of the established solution casting technique. As the concentration of SHS increased, the membranes became increasingly opaque and displayed notable morphological changes. The surface texture became rough, lumpy and uneven, featuring prominent folds and wrinkles. Structurally, these membranes were predominantly amorphous, with a coarse, flat surface. The membrane having 15 wt.% salt showed the highest ionic conductivity, measured at 3.17 × 10<sup>−5</sup> S cm<sup>−1</sup>. We propose that these solid biopolymer electrolytes have promising potential as dual-function membranes, serving as both separators and electrolytes in the design of solid-state batteries.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143875445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Charge transport and nonlinear optical characteristics of sumanene and heterosumanenes 苏莱曼烯和异苏莱曼烯的电荷输运和非线性光学特性
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-25 DOI: 10.1007/s12034-025-03420-7
Prabhakar Chetti
{"title":"Charge transport and nonlinear optical characteristics of sumanene and heterosumanenes","authors":"Prabhakar Chetti","doi":"10.1007/s12034-025-03420-7","DOIUrl":"10.1007/s12034-025-03420-7","url":null,"abstract":"<div><p>The main motive of this work is to offer a thorough study of charge transport, optoelectronic and nonlinear optical (NLO) properties of sumanene and its heteroaromatic analogues for organic electronic devices. Density functional theory (DFT) calculations were conducted on sumanene and its heteroaromatic counterparts. The obtained findings were then compared to the known experimental data. The absorption characteristics are simulated using time-dependent-DFT. Reorganization energies (hole and electron), ionization potentials, HOMO–LUMO energy levels, electron affinities, NLO properties of all the molecules are inspected. All of the heteroaromatic analogues of sumanene and its derivatives have low electron and hole reorganization energy, making them suitable for use in the organic electronic devices.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143875447","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Biodiesel production from non-edible mixed oils: a sustainable approach using jatropha, karanja and waste cooking oil 从不可食用的混合油中生产生物柴油:利用麻疯树、甘露和废食用油的可持续方法
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-16 DOI: 10.1007/s12034-025-03414-5
Sadia Husaini, Akshara Kadire, Raj Kumar Verma, Madhuri Pydimalla
{"title":"Biodiesel production from non-edible mixed oils: a sustainable approach using jatropha, karanja and waste cooking oil","authors":"Sadia Husaini,&nbsp;Akshara Kadire,&nbsp;Raj Kumar Verma,&nbsp;Madhuri Pydimalla","doi":"10.1007/s12034-025-03414-5","DOIUrl":"10.1007/s12034-025-03414-5","url":null,"abstract":"<div><p>The world is shifting to greener alternatives such as biofuels due to larger carbon footprints and achieving sustainable goals. Biodiesel made from mixed oils by the transesterification process has tremendous prospects as an alternative fuel source. The quality and efficiency of biodiesel depend on the composition of the mixed oil. This paper focuses on optimizing the mixed oil ratio of the feedstock comprising waste cooking oil (WCO), jatropha oil (J) and karanja oil (K). The attributes of the manufactured biodiesel samples were examined against ASTM D6751 to determine its acceptability as a diesel alternative. Raw oils with free fatty acids (FFA) content exceeding 1% were pre-treated using the esterification method. After esterification, the FFA percentages of jatropha, karanja and waste cooking oil were reduced to 0.832, 1.75 and 0.467%, respectively. Transesterification is carried out at a temperature of 70°C by taking 1% (w/w) KOH as the catalyst for 2 h. Oil to methanol molar ratio was kept at 1:8. The biodiesel yield of the selected mixed oil ratios was approximately 91, 92 and 93%, respectively. These yields align closely with ASTM standards, highlighting the study’s effectiveness and significance. The ratio having a higher amount of jatropha (60:20:20) gave better results in terms of lower FFA content (0.07%), acid value (0.14%), cloud point (− 1°C), pour point (− 4°C), higher flash point (255°C) and fire point (260°C). In this case, the ratio with lower jatropha in it (20:60:20 J:K: WCO) showed better energy content due to its lower flash point (168°C) and fire point (175°C). This biodiesel production process generates minimal waste (primarily from the biodiesel washing stage) with the byproduct glycerin repurposed to make bioplastics and soap. Looking ahead, key directions in this study include developing ways for producing biodiesel from mixed oils utilizing effective catalysts in transesterification, presenting it as a sustainable alternative fuel to diesel.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Exfoliation of bentonite clay by ultrasonication and evaluation of the polypropylene-based composites manufactured thereof 膨润土粘土的超声剥离及其聚丙烯基复合材料的评价
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-16 DOI: 10.1007/s12034-025-03410-9
Santoshi Mohanta, Shah Hussain, Pankaj Lochan Sarangi, Shyama Prasad Mohanty
{"title":"Exfoliation of bentonite clay by ultrasonication and evaluation of the polypropylene-based composites manufactured thereof","authors":"Santoshi Mohanta,&nbsp;Shah Hussain,&nbsp;Pankaj Lochan Sarangi,&nbsp;Shyama Prasad Mohanty","doi":"10.1007/s12034-025-03410-9","DOIUrl":"10.1007/s12034-025-03410-9","url":null,"abstract":"<div><p>Clays are layered structure and the layers can be separated by mechanical or chemical processes. In the present study, bentonite clay (BC) has been exfoliated by ultrasonication with distilled water as a medium. Sonication has been carried out for 30, 60 and 120 min. The clay samples have been characterized by X-ray diffraction, scanning electron microscopy and thermal analysis for phase, morphology and thermal stability, respectively. Sonication for 60 min leads to a better exfoliation and reduction in particle size of the clay. The clay powders have been utilized to prepare composites with polypropylene (PP). Compounding has been performed using a twin screw extruder by melt mixing technique and composite specimens have been prepared by the injection moulding technique. Tensile strength, Izod impact strength, hardness along with density have been evaluated for composites. It has been observed that the sample prepared with BC sonicated for 60 min shows the optimum properties due to better exfoliation of clay. Enhancement in tensile and impact strength has been 10.2% and 11.9% for the aforementioned composite as compared to untreated bentonite clay-based composite.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 theoretical study on the efficiency of DSSC, based on the contact of sensitive ruthenium dye N719 with TiO2 hetero junction using an electron transfer process 基于电子转移过程中钌敏感染料N719与TiO2异质结的接触,对DSSC效率进行了理论研究
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-11 DOI: 10.1007/s12034-025-03409-2
Mudhafar Jebur Ali, Hadi J M Al-Agealy, Hossain Milani Moghaddam
{"title":"A theoretical study on the efficiency of DSSC, based on the contact of sensitive ruthenium dye N719 with TiO2 hetero junction using an electron transfer process","authors":"Mudhafar Jebur Ali,&nbsp;Hadi J M Al-Agealy,&nbsp;Hossain Milani Moghaddam","doi":"10.1007/s12034-025-03409-2","DOIUrl":"10.1007/s12034-025-03409-2","url":null,"abstract":"<div><p>This work aims to study and calculate the efficiency of ruthenium dye-sensitized Ru(N719)-TiO<sub>2</sub> solar cells (DSSCs) based on quantitative theoretical approach to electron transfer in a hetero junction device. The <i>J–V</i> characteristics of Ru(N719)-TiO<sub>2</sub> hetero junction-based DSSC were calculated to solve the current density equation using MATLAB software. The energy levels of two materials in Ru(N719)-TiO<sub>2</sub> hetero junction device were assumed to be continuous levels for this purpose. Generally, the current and current density increased with increasing coupling constant. The efficiency of Ru(N719)-TiO<sub>2</sub> DSSC depends on many parameters. Transition energy, coupling constant and concentration play a critical role in the calculation of current density and fill factor and performance of Ru(N719)-TiO<sub>2</sub> DSSC. The results show a maximum efficiency in contacting ruthenium Ru(N719) with TiO<sub>2</sub> DSSC appeared at concentration <span>(7 times 10^{18} ; {text{cm}}^{ - 3})</span> compared to the low efficiency at low concentration <span>(3 times 10^{18} ;{text{cm}}^{ - 3})</span>. These results showed that high concentration can increase the resulting efficiency value. The Ru(N719)-TiO<sub>2</sub> DSSC using acetonitrile solvent at a low carrier concentration of <span>(3 times 10^{18} ;{text{cm}}^{ - 3})</span> demonstrates a low open circuit voltage and shortest circuit current density with a low fill factor under an optical density of (100 mW cm<sup>−2</sup>) at (AM 1.5) and minimum overall solar energy conversion efficiency Ru(N719)-TiO<sub>2</sub> DSSC, at higher carrier concentration of about <span>(7 times 10^{18} ;{text{cm}}^{ - 3})</span> show high open circuit voltage and current density with a high fill factor to produce maximum solar energy conversion efficiency.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143818154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Effect of nickel doping in cobalt titanate on structural and magnetic properties for microwave-absorbing application 钛酸钴中掺杂镍对吸波材料结构和磁性能的影响
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-02 DOI: 10.1007/s12034-025-03407-4
Yunasfi, Annisa Intan Fhadilla,  Ramlan,  Mashadi, Ade Mulyawan, Didin S Winatapura, Jan Setiawan, Wisnu Ari Adi, MP Izaak, YE Gunanto
{"title":"Effect of nickel doping in cobalt titanate on structural and magnetic properties for microwave-absorbing application","authors":"Yunasfi,&nbsp;Annisa Intan Fhadilla,&nbsp; Ramlan,&nbsp; Mashadi,&nbsp;Ade Mulyawan,&nbsp;Didin S Winatapura,&nbsp;Jan Setiawan,&nbsp;Wisnu Ari Adi,&nbsp;MP Izaak,&nbsp;YE Gunanto","doi":"10.1007/s12034-025-03407-4","DOIUrl":"10.1007/s12034-025-03407-4","url":null,"abstract":"<div><p>Pure and Ni-doped CoTiO<sub>3</sub> powders with a nominal composition of the Co<sub>(1–<i>x</i>)</sub>Ni<sub><i>x</i></sub>TiO<sub>3</sub> (with <i>x</i> = 0.00; 0.25; 0.50 and 0.75) were prepared by mechanical milling using solid-state reaction from NiO, Co<sub>3</sub>O<sub>4</sub> and TiO<sub>2</sub> powders as raw materials in mole ratio. The effect of Ni<sup>2+</sup> doping on structural, particle morphology, elemental composition, magnetic properties and microwaves absorption characteristics of Co<sub>(1–<i>x</i>)</sub>Ni<sub><i>x</i></sub>TiO<sub>3</sub> was investigated by X-ray diffraction, scanning electron microscope, energy dispersive spectroscopy, Raman spectroscopy, vibration samples magnetometer and vector network analyzer, respectively. It was found that all fabricated samples show in single phase with hexagonal structure. However, with the presence of Ni<sup>2+</sup> ions dopant, the particle size and saturation magnetization (<i>M</i><sub>s</sub>) values decrease, whereas the microwave absorption capability increases.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143749226","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Dielectric properties and AC conductivity behaviour of rare earth-substituted yttrium strontium silicate oxy-apatite 稀土取代硅酸锶钇氧磷灰石的介电性能和交流导电性
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-01 DOI: 10.1007/s12034-025-03413-6
Ritu Gupta, Sadhana Agrawal
{"title":"Dielectric properties and AC conductivity behaviour of rare earth-substituted yttrium strontium silicate oxy-apatite","authors":"Ritu Gupta,&nbsp;Sadhana Agrawal","doi":"10.1007/s12034-025-03413-6","DOIUrl":"10.1007/s12034-025-03413-6","url":null,"abstract":"<div><p>The dielectric properties and AC conductivity behaviour of yttrium strontium silicate oxy-apatite (YSSO) compounds substituted with europium ions as rare earth, Y<sub>8–<i>x</i></sub>Sr<sub>2</sub>(SiO<sub>4</sub>)<sub>6</sub>O<sub>2</sub>: <i>x</i>Eu, <i>x</i> = 0, 0.10, 0.15, 0.20, 0.25 and 0.30 mol% (YSSO: <i>x</i>Eu), prepared by solution combustion method has been reported here. The XRD and Rietveld refinement patterns confirmed the formation of a hexagonal closed-packed structure with space group P6<sub>3</sub>/m and space group number 176. The morphological analysis was carried out by scanning electron microscopy, which showed random distribution of particles. The elemental analysis was done by EDXS, which gave the atomic% and weight% of all the initial elements present in the compound. The frequency- and temperature-dependent dielectric parameters (dielectric loss and dielectric constant) of the compounds have been carried out from 100 Hz to 100 kHz and from 50 to 500°C. Both of the dielectric parameters showed a decreasing trend with an increase in frequency. The highest dielectric loss value at a temperature of 500°C was obtained at ~4 for the undoped YSSO compound, and it reduced to ~1 after doping with <i>x</i> = 0.15 mol% of Eu<sup>3+</sup> in YSSO: <i>x</i>Eu compound. Impedance spectroscopy showed that the impedance values decreased with increasing frequency, resulting in an increase in electrical conductivity. The Nyquist plot indicated that the resistance contribution is dominant from the grain boundary effect and also, the NTCR behaviour of YSSO: <i>x</i>Eu compounds was observed. The obtained low activation energy values (~0.04 eV) and low dielectric loss (~0.01–0.06) in high frequency across a broad temperature range indicate that the YSSO: <i>x</i>Eu oxy-apatites can be used as paraelectric capacitors, electric power loss component, etc.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143740891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Electron transport in fullerene-terminated tetracene molecular junction: a DFT study 富勒烯端端四烯分子结中的电子传递:DFT研究
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2025-04-01 DOI: 10.1007/s12034-025-03416-3
Sukhdeep Kaur, Rupendeep Kaur, Saksham Chaudhary, Rahul Sharma, Khusveen Kaur
{"title":"Electron transport in fullerene-terminated tetracene molecular junction: a DFT study","authors":"Sukhdeep Kaur,&nbsp;Rupendeep Kaur,&nbsp;Saksham Chaudhary,&nbsp;Rahul Sharma,&nbsp;Khusveen Kaur","doi":"10.1007/s12034-025-03416-3","DOIUrl":"10.1007/s12034-025-03416-3","url":null,"abstract":"<div><p>By applying non-equilibrium green’s function (NEGF) formalism combined with density functional theory (DFT), this study aims to investigate and compare the electron transport properties of tetracene molecules anchored with C<sub>20</sub>, C<sub>24</sub> and C<sub>28</sub> fullerene molecules. The results indicate that tetracene molecule exhibits metallic behaviour with C<sub>20</sub> anchors, whereas C<sub>24</sub> and C<sub>28</sub> fullerenes, respectively, show semi-metallic and non-metallic nature. Various attributes such as transmission spectrum, density of states (DOS), molecular projected self-consistent Hamiltonian (MPSH) eigen states, conductance and current characteristics conclude that shifting of the molecular orbitals with variations in the bias voltage determines the current spectrum. The nonlinearity in the <i>I</i>–<i>V</i> curve and troughs in the <i>G</i>–<i>V</i> curve are attributed to the transitions seen in the active molecular orbitals, resulting in a variation in the HOMO–LUMO gap. Further, a multifunctional behaviour showing a clear negative differential resistance region with peak-to-valley current ratio of 1.70 and rectifying performance with a rectification ratio of 1.45 in the case of C<sub>20</sub>–tetracene–C<sub>20</sub> molecular junction is observed. These results will pave a new road map for developing versatile molecular devices with targeted properties.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 2","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143740890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
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