Pub Date : 2025-02-08DOI: 10.1016/j.mseb.2025.118081
Qin Ye, Haoxuan Jiang, Zeping Ma, Chao Chen, Jiping Zhu
TiNb2O7 is regarded as an auspicious anode material for next generation lithium-ion batteries because of its high theoretical specific capacity (387 mAh/g) and operating potential (1.6 V vs. Li+/Li). However, the inherent problems of TiNb2O7 are poor rate capability and low intrinsic conductivity. Herein, a simple solvothermal and subsequent calcination method is proposed to prepare the composite of TiNb2O7 porous microspheres with reduced graphene oxide (RGO). The porous microsphere structure significantly reduces the Li+ transport resistance of the material. Due to the introduction of graphene, the electrochemical impedance of the composite is much reduced, which greatly increases the electronic/ionic conductivity. TNO/RGO6 has long cycling stability and higher conductivity. A reversible discharge-specific capacity of 248.8 mAh/g was retained after 500 cycles at a current density of 2 C and a reversible capacity of 152.7 mAh/g at 5 C.
{"title":"TiNb2O7/RGO composites as anode materials for high-performance lithium-ion batteries","authors":"Qin Ye, Haoxuan Jiang, Zeping Ma, Chao Chen, Jiping Zhu","doi":"10.1016/j.mseb.2025.118081","DOIUrl":"10.1016/j.mseb.2025.118081","url":null,"abstract":"<div><div>TiNb<sub>2</sub>O<sub>7</sub> is regarded as an auspicious anode material for next generation lithium-ion batteries because of its high theoretical specific capacity (387 mAh/g) and operating potential (1.6 V vs. Li<sup>+</sup>/Li). However, the inherent problems of TiNb<sub>2</sub>O<sub>7</sub> are poor rate capability and low intrinsic conductivity. Herein, a simple solvothermal and subsequent calcination method is proposed to prepare the composite of TiNb<sub>2</sub>O<sub>7</sub> porous microspheres with reduced graphene oxide (RGO). The porous microsphere structure significantly reduces the Li<sup>+</sup> transport resistance of the material. Due to the introduction of graphene, the electrochemical impedance of the composite is much reduced, which greatly increases the electronic/ionic conductivity. TNO/RGO<sub>6</sub> has long cycling stability and higher conductivity. A reversible discharge-specific capacity of 248.8 mAh/g was retained after 500 cycles at a current density of 2 C and a reversible capacity of 152.7 mAh/g at 5 C.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118081"},"PeriodicalIF":3.9,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372751","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}
Pub Date : 2025-02-08DOI: 10.1016/j.mseb.2025.118052
Shengnan Lin, Xiaocai He, Qingxin Xu, Yi’na Li, De Fang
Dye-sensitized solar cells (DSSCs) exhibit significant advantages in industrial production due to their abundant raw materials, low preparation costs, and simple processes. The dyes utilized in DSSCs play a crucial role in absorbing light energy and converting it into electrical energy. Therefore, this paper aims to review the latest advancements in DSSC dyes over the past five years, with a specific focus on analyzing the impact of natural dyes, organic dyes, and metal complex dyes on DSSC performance. In comparison, natural dyes are cost-effective and non-toxic, albeit less efficient. On the other hand, metal complex dyes demonstrate excellent performance but are highly toxic and expensive, while organic dyes are affordable and exhibit greater potential for development. Recent research has revealed that co-sensitization of multiple dyes and the utilization of sensitizers are currently the primary methods for enhancing the performance of dye-sensitized solar cells.
{"title":"Research progress on dyes for n-type dye-sensitized solar cells","authors":"Shengnan Lin, Xiaocai He, Qingxin Xu, Yi’na Li, De Fang","doi":"10.1016/j.mseb.2025.118052","DOIUrl":"10.1016/j.mseb.2025.118052","url":null,"abstract":"<div><div>Dye-sensitized solar cells (DSSCs) exhibit significant advantages in industrial production due to their abundant raw materials, low preparation costs, and simple processes. The dyes utilized in DSSCs play a crucial role in absorbing light energy and converting it into electrical energy. Therefore, this paper aims to review the latest advancements in DSSC dyes over the past five years, with a specific focus on analyzing the impact of natural dyes, organic dyes, and metal complex dyes on DSSC performance. In comparison, natural dyes are cost-effective and non-toxic, albeit less efficient. On the other hand, metal complex dyes demonstrate excellent performance but are highly toxic and expensive, while organic dyes are affordable and exhibit greater potential for development. Recent research has revealed that co-sensitization of multiple dyes and the utilization of sensitizers are currently the primary methods for enhancing the performance of dye-sensitized solar cells.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118052"},"PeriodicalIF":3.9,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143350097","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}
Pub Date : 2025-02-07DOI: 10.1016/j.mseb.2025.118046
Rajeev Singh , Dan Bahadur Pal , Basant Lal , Shafiul Haque
The high level utility, global consumption and evolving multidrug resistance practice in microorganism has increased antibiotics originated pollution in water and environmental surroundings. Therefore, on urgent alert of these pollutants remediation, several approaches are being tried worldwide in which use to biochar can be a potential alternative solution. Because of broad surface area and multifunctional activated group adsorption of antibiotics on the surface of biochar. However, sustainable production, fabrication and activation of biochar is important for economic remediation of this kind of global pollutant. Lignoccellulosic biomass waste is the potential initial feedstock to fabricate sustainable biochar with engineering enhancement of functional activation with different metals, and nanocomposite groups. Therefore, the present review is focused to explore lignocellulosic waste initial precursor to fabricate biochar and its sustainable and efficient application in removal of antibiotics from waste water contaminants and antimicrobial activity of biochar. Additionally, the review also unwinds the activation engineering advancement of the biochar to enhance its efficiency.
{"title":"Production and efficiency advancement of functional biochar from lignocellulosic waste to remove antibiotic contamination for waste water remediation: A review","authors":"Rajeev Singh , Dan Bahadur Pal , Basant Lal , Shafiul Haque","doi":"10.1016/j.mseb.2025.118046","DOIUrl":"10.1016/j.mseb.2025.118046","url":null,"abstract":"<div><div>The high level utility, global consumption and evolving multidrug resistance practice in microorganism has increased antibiotics originated pollution in water and environmental surroundings. Therefore, on urgent alert of these pollutants remediation, several approaches are being tried worldwide in which use to biochar can be a potential alternative solution. Because of broad surface area and multifunctional activated group adsorption of antibiotics on the surface of biochar. However, sustainable production, fabrication and activation of biochar is important for economic remediation of this kind of global pollutant. Lignoccellulosic biomass waste is the potential initial feedstock to fabricate sustainable biochar with engineering enhancement of functional activation with different metals, and nanocomposite groups. Therefore, the present review is focused to explore lignocellulosic waste initial precursor to fabricate biochar and its sustainable and efficient application in removal of antibiotics from waste water contaminants and antimicrobial activity of biochar. Additionally, the review also unwinds the activation engineering advancement of the biochar to enhance its efficiency.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118046"},"PeriodicalIF":3.9,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349626","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}
Pub Date : 2025-02-07DOI: 10.1016/j.mseb.2025.118067
Hacer Şensöz , Ramazan Donat
In this research, the synthesis and characterization of activated carbon from Posidonia oceanica seagrass have been carried out through physical activation (AC-PO) as a biosorbent for Cd2+ ions in solution. The physical activation process was carried out at a temperature of 600 °C and physical activation was carried out using the water-steam activator. The objective of the AC-PO biosorption test on Cd2+ ions is to ascertain the optimal contact time, the impact of temperature, the influence of concentration, the ideal dose, and pH, in addition to the kinetic model and biosorption isotherm pattern. The biosorption kinetics data of Cd2+ ions on AC-PO tend to follow a pseudo-second-order kinetic model. The biosorption isotherms of Cd2+ ions on AC-PO tend to follow the Langmuir, Freundlich, Temkin, and D-R isotherm models with a correlation coefficient (R2) of >0.9910. The thermodynamic parameters such as ΔGo, ΔHo, and ΔSo were calculated for the Cd2+ ion, and it was determined that the biosorption was spontaneous and endothermic.
{"title":"Biosorption study of Cd2+ ions onto activated carbon prepared from Posidonia oceanica Seagrass: Kinetics and thermodynamics studies","authors":"Hacer Şensöz , Ramazan Donat","doi":"10.1016/j.mseb.2025.118067","DOIUrl":"10.1016/j.mseb.2025.118067","url":null,"abstract":"<div><div>In this research, the synthesis and characterization of activated carbon from <em>Posidonia oceanica</em> seagrass have been carried out through physical activation (AC-PO) as a biosorbent for Cd<sup>2+</sup> ions in solution. The physical activation process was carried out at a temperature of 600 °C and physical activation was carried out using the water-steam activator. The objective of the AC-PO biosorption test on Cd<sup>2+</sup> ions is to ascertain the optimal contact time, the impact of temperature, the influence of concentration, the ideal dose, and pH, in addition to the kinetic model and biosorption isotherm pattern. The biosorption kinetics data of Cd<sup>2+</sup> ions on AC-PO tend to follow a pseudo-second-order kinetic model. The biosorption isotherms of Cd<sup>2+</sup> ions on AC-PO tend to follow the Langmuir, Freundlich, Temkin, and D-R isotherm models with a correlation coefficient (R<sup>2</sup>) of >0.9910. The thermodynamic parameters such as ΔG<sup>o</sup>, ΔH<sup>o</sup>, and ΔS<sup>o</sup> were calculated for the Cd<sup>2+</sup> ion, and it was determined that the biosorption was spontaneous and endothermic.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118067"},"PeriodicalIF":3.9,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349625","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}
Pub Date : 2025-02-07DOI: 10.1016/j.mseb.2025.118075
Shaodong Fan , Minghao Huang , Zilang Zhong , Meng Fu , Xiangming Li , Tao Long , Guanghuan Li
The escalation of industrial operations has resulted in a surge of 4-nitrophenol (4-NP) emissions, which is not only a significant environmental concern but also a persistent risk to public health. Addressing this issue urgently calls for the development of robust methods to eliminate such pollutants and lessen their detrimental effects on our surroundings. In our research, we have introduced an innovative approach that leverages the incorporation of rare earth elements and silver bromide into fluorescent materials, aiming to degrade 4-NP. Through a straightforward, two-step synthesis process, we have crafted a NaLa(MoO4)2:Sm3+/AgBr composite that serves a dual purpose. This novel material has demonstrated its prowess by converting 4-NP into the 4-aminophenol (4-AP) in just a span of 5 min. By offering a efficient solution, our research paves the way for the development of recyclable fluorescent materials as catalysts for environmental remediation, potentially transforming the landscape of water pollution treatment.
{"title":"Efficient 4-nitrophenol reduction by a novel rare-earth-doped NaLa(MoO4)2:Sm3+/AgBr composite","authors":"Shaodong Fan , Minghao Huang , Zilang Zhong , Meng Fu , Xiangming Li , Tao Long , Guanghuan Li","doi":"10.1016/j.mseb.2025.118075","DOIUrl":"10.1016/j.mseb.2025.118075","url":null,"abstract":"<div><div>The escalation of industrial operations has resulted in a surge of 4-nitrophenol (4-NP) emissions, which is not only a significant environmental concern but also a persistent risk to public health. Addressing this issue urgently calls for the development of robust methods to eliminate such pollutants and lessen their detrimental effects on our surroundings. In our research, we have introduced an innovative approach that leverages the incorporation of rare earth elements and silver bromide into fluorescent materials, aiming to degrade 4-NP. Through a straightforward, two-step synthesis process, we have crafted a NaLa(MoO<sub>4</sub>)<sub>2</sub>:Sm<sup>3+</sup>/AgBr composite that serves a dual purpose. This novel material has demonstrated its prowess by converting 4-NP into the 4-aminophenol (4-AP) in just a span of 5 min. By offering a efficient solution, our research paves the way for the development of recyclable fluorescent materials as catalysts for environmental remediation, potentially transforming the landscape of water pollution treatment.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118075"},"PeriodicalIF":3.9,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143349624","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}
Nitric oxide is an important molecule that plays a crucial role in regulating physiological processes in mammals. To develop a sensitive method for detecting NO, new heterostructures based on cobalt phthalocyanine (CoPc) films decorated with Ir-IrO2 nanoparticles were considered as active layers of chemiresistive sensors for the direct NO detection. Within deposition conditions, Ir-IrO2 nanoparticles with an Ir concentration of 0.48–1.5 µg/cm2, a fraction of IrO2 phase of 10–20 %, and particles sizes from 1 to 3 to 14 nm were obtained on the surface of CoPc films. The influence of these parameters of Ir-IrO2 particles on the sensor response of Ir-IrO2/CoPc heterostructures to NO was investigated using theoretical and practical approaches. Based on DFT calculations, an electronic sensitization mechanism of NO detection by Ir-IrO2/CoPc heterostructures was proposed. These heterostructures are able to detect of NO gas at the ppb level and show the selectively to NOx in the presense of other gases.
{"title":"Ultrafine Ir-IrO2 nanoparticles for decoration of cobalt phthalocyanine films as an active component for highly sensitive detection of nitric oxide","authors":"S.I. Dorovskikh , D.D. Klyamer , P.O. Krasnov , R.A. Shutilov , D.A. Nasimov , I.P. Prosvirin , V.V. Volchek , S.M. Zharkov , S.A. Khubezhov , N.B. Morozova , T.V. Basova","doi":"10.1016/j.mseb.2025.118074","DOIUrl":"10.1016/j.mseb.2025.118074","url":null,"abstract":"<div><div>Nitric oxide is an important molecule that plays a crucial role in regulating physiological processes in mammals. To develop a sensitive method for detecting NO, new heterostructures based on cobalt phthalocyanine (CoPc) films decorated with Ir-IrO<sub>2</sub> nanoparticles were considered as active layers of chemiresistive sensors for the direct NO detection. Within deposition conditions, Ir-IrO<sub>2</sub> nanoparticles with an Ir concentration of 0.48–1.5 µg/cm<sup>2</sup>, a fraction of IrO<sub>2</sub> phase of 10–20 %, and particles sizes from 1 to 3 to 14 nm were obtained on the surface of CoPc films. The influence of these parameters of Ir-IrO<sub>2</sub> particles on the sensor response of Ir-IrO<sub>2</sub>/CoPc heterostructures to NO was investigated using theoretical and practical approaches. Based on DFT calculations, an electronic sensitization mechanism of NO detection by Ir-IrO<sub>2</sub>/CoPc heterostructures was proposed. These heterostructures are able to detect of NO gas at the ppb level and show the selectively to NO<sub>x</sub> in the presense of other gases.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118074"},"PeriodicalIF":3.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143273743","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}
Pub Date : 2025-02-06DOI: 10.1016/j.mseb.2025.118078
Huijun Xu , Zhihao Yu , Lexin Wang , Jiantao Tian , Qian Peng , Long Chen , Qingyang Du
To boost the photocatalytic activity of titanium dioxide (TiO2), cobalt doped TiO2 (Co/TiO2) nanosheets are synthesized by a one-step hydrothermal method. The doping of Co ions reduces the size of TiO2 nanosheets to 25–50 nm, leads to the generation of abundant oxygen vacancies, narrows the bandgap energy and suppresses the recombination of photogenerated carriers. As a result, the catalytic performance of 2 wt% Co/TiO2 for the degradation of rhodamine b (RhB) is significantly increased to 97.0 %. In addition, photocatalytic synergistic persulfate (PS) activation significantly enhances the catalytic performance. Compared to the single light irradiation or PS system, the degradation efficiency is improved by 19.5 % and 141.3 %, respectively. Furthermore, 2 wt% Co/TiO2 catalyst possesses excellent catalytic ability in a wide pH range of 2–8 and good reusability. After four cycles, the degradation efficiency still remains 85 %. h+, e−, SO4·− and ·OH are proved to contribute to the catalytic reaction.
{"title":"Preparation of cobalt doped titanium dioxide nanosheets with abundant oxygen vacancy for enhanced photocatalytic synergistic persulfate activation","authors":"Huijun Xu , Zhihao Yu , Lexin Wang , Jiantao Tian , Qian Peng , Long Chen , Qingyang Du","doi":"10.1016/j.mseb.2025.118078","DOIUrl":"10.1016/j.mseb.2025.118078","url":null,"abstract":"<div><div>To boost the photocatalytic activity of titanium dioxide (TiO<sub>2</sub>), cobalt doped TiO<sub>2</sub> (Co/TiO<sub>2</sub>) nanosheets are synthesized by a one-step hydrothermal method. The doping of Co ions reduces the size of TiO<sub>2</sub> nanosheets to 25–50 nm, leads to the generation of abundant oxygen vacancies, narrows the bandgap energy and suppresses the recombination of photogenerated carriers. As a result, the catalytic performance of 2 wt% Co/TiO<sub>2</sub> for the degradation of rhodamine b (RhB) is significantly increased to 97.0 %. In addition, photocatalytic synergistic persulfate (PS) activation significantly enhances the catalytic performance. Compared to the single light irradiation or PS system, the degradation efficiency is improved by 19.5 % and 141.3 %, respectively. Furthermore, 2 wt% Co/TiO<sub>2</sub> catalyst possesses excellent catalytic ability in a wide pH range of 2–8 and good reusability. After four cycles, the degradation efficiency still remains 85 %. h<sup>+</sup>, e<sup>−</sup>, SO<sub>4</sub><sup>·−</sup> and ·OH are proved to contribute to the catalytic reaction.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118078"},"PeriodicalIF":3.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143213557","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}
Iron oxide is well known for its applications in materials science and also in biology. Hematite i.e. α-Fe2O3 is the most stable form among several polymorphs of iron oxide. This study connects the synthesis of hematite via a simple reproducible route, its magnetic property and sensing capacity towards isopropyl alcohol. Here, citrate and hexamine are used as stabilizing agents. The intermediate product has evidence of their presence which on calcination forms α-Fe2O3. Detailed characterization using multiple techniques establishes the formation of α-Fe2O3. A detailed field dependent and temperature dependent magnetic measurements reveal an interesting behaviour of α-Fe2O3, above and below the Morin transition temperature. This α-Fe2O3 has good sensing capacity for several volatile organic compounds (VOCs) just at room temperature, isopropyl alcohol shows the best sensing response. The sample is prepared using easy drop casting method and the sensing device used here has shorter Response and Recovery time.
{"title":"Wet chemical synthesis of hematite: Its magnetic property and sensing activity","authors":"Saikat Jati , Bodhishatwa Roy , Sanatan Chattopadhyay , Tanushree Bala","doi":"10.1016/j.mseb.2025.118057","DOIUrl":"10.1016/j.mseb.2025.118057","url":null,"abstract":"<div><div>Iron oxide is well known for its applications in materials science and also in biology. Hematite i.e. α-Fe<sub>2</sub>O<sub>3</sub> is the most stable form among several polymorphs of iron oxide. This study connects the synthesis of hematite via a simple reproducible route, its magnetic property and sensing capacity towards isopropyl alcohol. Here, citrate and hexamine are used as stabilizing agents. The intermediate product has evidence of their presence which on calcination forms α-Fe<sub>2</sub>O<sub>3.</sub> Detailed characterization using multiple techniques establishes the formation of α-Fe<sub>2</sub>O<sub>3</sub>. A detailed field dependent and temperature dependent magnetic measurements reveal an interesting behaviour of α-Fe<sub>2</sub>O<sub>3,</sub> above and below the Morin transition temperature. This α-Fe<sub>2</sub>O<sub>3</sub> has good sensing capacity for several volatile organic compounds (VOCs) just at room temperature, isopropyl alcohol shows the best sensing response. The sample is prepared using easy drop casting method and the sensing device used here has shorter Response and Recovery time.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118057"},"PeriodicalIF":3.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143273741","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}
Pub Date : 2025-02-06DOI: 10.1016/j.mseb.2025.118061
Nusrat Jahan , Farah B.H. Pritu , Md. Rasidul Islam , Budrun Neher , M. Mahbubur Rahman , Farid Ahmed
Lead-based perovskite solar cells (PSCs) have sparked widespread interest since 2009 due to their exceptional optoelectronic features, with a confirmed efficiency of 25.5 % over a 12-year period. However, the presence of lead in perovskites, which is a cumulative toxicant to human bodies, limits the market viability of these solar cells. Tin-based perovskites with small bandgap and strong carrier mobilities are thus far the most promising options. This study examines the effects of compressive and tensile strains and spin–orbit coupling (SOC) on Sn-based FASnIBr2 perovskites using density functional theory. FASnIBr2 exhibits semiconductor-like properties with direct bandgaps of 1.52 eV and 1.14 eV in the absence and presence of SOC, respectively, characterized by a direct bandgap in their band structure. Electronic structure analysis indicated that the CBM (conduction band minima) is influenced by the B-site p-orbital, while the VBM (valence band maxima) is influenced by the X-site p-orbitals. Tensile strains typically increase electronic bandgap, whereas compressive strains decrease it. SOC considerably decreases both the bandgap state and the effective charge carrier mass. For the unstrained structure, the dielectric constant at zero frequency is 7.88 and peak value is 9.55. The maximum loss values varied with strains, with tensile strains resulting in the greatest loss. The absorption for unstrained structures was 0.06 × 104 and increased with tensile strains. The compressive strains induced a blueshift of optical, energy loss, and dielectric spectra, while the tensile strains stimulated a redshift. Because of their outstanding optoelectronic properties, FASnIBr2 perovskites show considerable potential for lead-free optoelectronic applications such as LEDs, LCDs, solar panels, lasers, and optical detectors.
{"title":"Optical, electronic and transport attributes of FASnIBr2 perovskites driven by spin–orbit coupling and strains: Insights from DFT approach","authors":"Nusrat Jahan , Farah B.H. Pritu , Md. Rasidul Islam , Budrun Neher , M. Mahbubur Rahman , Farid Ahmed","doi":"10.1016/j.mseb.2025.118061","DOIUrl":"10.1016/j.mseb.2025.118061","url":null,"abstract":"<div><div>Lead-based perovskite solar cells (PSCs) have sparked widespread interest since 2009 due to their exceptional optoelectronic features, with a confirmed efficiency of 25.5 % over a 12-year period. However, the presence of lead in perovskites, which is a cumulative toxicant to human bodies, limits the market viability of these solar cells. Tin-based perovskites with small bandgap and strong carrier mobilities are thus far the most promising options. This study examines the effects of compressive and tensile strains and spin–orbit coupling (SOC) on Sn-based FASnIBr<sub>2</sub> perovskites using density functional theory. FASnIBr<sub>2</sub> exhibits semiconductor-like properties with direct bandgaps of 1.52 eV and 1.14 eV in the absence and presence of SOC, respectively, characterized by a direct bandgap in their band structure. Electronic structure analysis indicated that the CBM (conduction band minima) is influenced by the B-site p-orbital, while the VBM (valence band maxima) is influenced by the X-site p-orbitals. Tensile strains typically increase electronic bandgap, whereas compressive strains decrease it. SOC considerably decreases both the bandgap state and the effective charge carrier mass. For the unstrained structure, the dielectric constant at zero frequency is 7.88 and peak value is 9.55. The maximum loss values varied with strains, with tensile strains resulting in the greatest loss. The absorption for unstrained structures was 0.06 × 10<sup>4</sup> and increased with tensile strains. The compressive strains induced a blueshift of optical, energy loss, and dielectric spectra, while the tensile strains stimulated a redshift. Because of their outstanding optoelectronic properties, FASnIBr<sub>2</sub> perovskites show considerable potential for lead-free optoelectronic applications such as LEDs, LCDs, solar panels, lasers, and optical detectors.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118061"},"PeriodicalIF":3.9,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143213558","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}
Pub Date : 2025-02-05DOI: 10.1016/j.mseb.2025.118070
Shruti Sharma, Dinesh C. Gupta
In order to gain a deeper understanding of Scandium based Heusler alloys, we investigated the physical properties and potential applications of half-metallic ferromagnetic scandium-based Heusler alloys which have attracted significant attention in recent decades. First principles calculation was used for identifying and predicting the physical properties of Sc-based Heusler alloys. The optimized structure demonstrates the reliability of these alloys in cubic phase with F-43 m symmetry. The electronic and magnetic properties were determined using generalized gradient approximation and modified Becke Johnson approximations, confirming the half-metallic nature of these compound. The magnetic moment of Sc2RhX (X = Si, Ge, Sn) Heusler alloy was estimated to be 1μB which is in consistent with Slater-Pauling Rule. The elastic parameters confirm the mechanical stability while Poisson’s ratio and anisotropy confirms the ductile nature of these alloys. In order to verify its thermodynamic stability against temperature and pressure, a thorough and accurate explanation of the thermo-physical behavior of the key parameters, such as Debye temperature, thermal expansion, Grüneisen parameter, and specific heat, was also studied. Sc-based Heusler alloy shows significant electronic, magnetic, thermophysical and optical properties, making it potentially powerful tool for spintronics as well as opto-electronic applications. Additionally, the material’s suitability for thermoelectric applications is examined using semi-classical Boltzmann theory for heat transmission.
Interestingly, the predominance of n-type conduction of charge carriers as heat transporters is reflected in thermoelectric Seebeck coefficient and spin resolved band structures.
{"title":"Investigating the multifaceted properties: Magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of Scandium based full Heusler alloys for spintronic and optoelectronic applications","authors":"Shruti Sharma, Dinesh C. Gupta","doi":"10.1016/j.mseb.2025.118070","DOIUrl":"10.1016/j.mseb.2025.118070","url":null,"abstract":"<div><div>In order to gain a deeper understanding of Scandium based Heusler alloys, we investigated the physical properties and potential applications of half-metallic ferromagnetic scandium-based Heusler alloys which have attracted significant attention in recent decades. First principles calculation was used for identifying and predicting the physical properties of Sc-based Heusler alloys. The optimized structure demonstrates the reliability of these alloys in cubic phase with F-43 m symmetry. The electronic and magnetic properties were determined using generalized gradient approximation and modified Becke Johnson approximations, confirming the half-metallic nature of these compound. The magnetic moment of Sc<sub>2</sub>RhX (X = Si, Ge, Sn) Heusler alloy was estimated to be 1μ<sub>B</sub> which is in consistent with Slater-Pauling Rule. The elastic parameters confirm the mechanical stability while Poisson’s ratio and anisotropy confirms the ductile nature of these alloys. In order to verify its thermodynamic stability against temperature and pressure, a thorough and accurate explanation of the thermo-physical behavior of the key parameters, such as Debye temperature, thermal expansion, Grüneisen parameter, and specific heat, was also studied. Sc-based Heusler alloy shows significant electronic, magnetic, thermophysical and optical properties, making it potentially powerful tool for spintronics as well as opto-electronic applications. Additionally, the material’s suitability for thermoelectric applications is examined using semi-classical Boltzmann theory for heat transmission.</div><div>Interestingly, the predominance of n-type conduction of charge carriers as heat transporters is reflected in thermoelectric Seebeck coefficient and spin resolved band structures.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"314 ","pages":"Article 118070"},"PeriodicalIF":3.9,"publicationDate":"2025-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143166673","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}
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