Nimra Azeem , M. Waqas Iqbal , Abhinav Kumar , Subhash Chandra , Ahmad Ayyaz , Ibad Ur Rehman , Vijayalaxmi Mishra , N.A. Ismayilova , Hussein Alrobei
{"title":"First principles investigation of electronic, magnetic, optical, and mechanical properties halide double perovskites Cs2CuMoX6 (X = Cl, Br) for sustainable energy applications","authors":"Nimra Azeem , M. Waqas Iqbal , Abhinav Kumar , Subhash Chandra , Ahmad Ayyaz , Ibad Ur Rehman , Vijayalaxmi Mishra , N.A. Ismayilova , Hussein Alrobei","doi":"10.1016/j.mseb.2025.118136","DOIUrl":"10.1016/j.mseb.2025.118136","url":null,"abstract":"<div><div>Structural, electronic, optical, and mechanical properties of Cs<sub>2</sub>CuMoX<sub>6</sub> (X = Cl, Br) double perovskites were investigated with the aid of density functional theory (DFT) calculations. However, these materials have also proved to be promising candidates for lead-free perovskite solar cells as they can exhibit tunable electronic properties and are more stable. We find that Cs<sub>2</sub>CuMoX<sub>6</sub> (X = Cl, Br) has favorable structural and thermodynamic stability based on tolerance factors of 0.96 for Cs<sub>2</sub>CuMoCl<sub>6</sub> and 0.95 for Cs<sub>2</sub>CuMoBr<sub>6</sub>, and formation energies of −2.38 eV/atom for Cs<sub>2</sub>CuMoCl<sub>6</sub> and −2.42 eV/atom for Cs<sub>2</sub>CuMoBr<sub>6</sub>. Electronic structure calculations show that Cs<sub>2</sub>CuMoCl<sub>6</sub> and Cs<sub>2</sub>CuMoBr<sub>6</sub> have indirect band gaps of 1.28 eV and 1.15 eV for solar light absorption, respectively. Cs<sub>2</sub>CuMoBr<sub>6</sub> shows better light absorption in the 2.5–3.5 eV range and a higher refractive index, making it ideal for solar cells. On the other hand, Cs<sub>2</sub>CuMoCl<sub>6</sub> has higher reflectivity at low energies and stronger absorption at higher energies, making it more suitable for reflective coatings and optical filters. Mechanical properties analysis suggests reasonable stability, but the brittle nature of these materials raises caution regarding the fabrication of devices. Additionally, the calculated elastic constants indicate that these materials are anisotropic in their mechanical behavior and may be affected by other mechanical stresses. Overall, our findings demonstrate the great potential of Cs<sub>2</sub>CuMoX<sub>6</sub> double perovskite materials for sustainable energy applications, particularly for solar cells.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118136"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465302","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}
{"title":"Enhanced sunlight-driven photocatalytic activity of (Cu, TM) (TM = Mg, Mn, Ag) dual-doped ZnS quantum dots for multi-dye degradation and improved reusability through PVA polymer Integration","authors":"S. Murugan, M. Ashokkumar","doi":"10.1016/j.mseb.2025.118139","DOIUrl":"10.1016/j.mseb.2025.118139","url":null,"abstract":"<div><div>This study investigates the potential of transition metal-doped ZnS quantum dots (QDs) for solar energy harvesting, focusing on their large surface area and unique optical properties. Using a simple co-precipitation method, Cu-doped and (TM, Cu) dual-doped ZnS QDs were synthesized, with TM representing Mg, Mn, and Ag. Comprehensive characterization, including XRD, TEM, EDAX, XPS, and UV–Vis spectroscopy, confirmed successful doping and the cubic phase of ZnS, with crystallite sizes between 1.39 and 1.60 nm. The doping enhanced the band gaps due to quantum confinement, ranging from 3.65 to 4.09 eV. We focused on photocatalytic degradation of crystal violet dye, where (Ag, Cu) dual-doped QDs showed 99 % efficiency in 100 min. Kinetic analysis identified these QDs as superior, with a high rate constant and short half-life. Additionally, an innovative PVA/QDs membrane demonstrated degradation efficiencies of 62 % to 95 %, showing promise for environmental cleanup under solar illumination.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118139"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455078","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}
{"title":"Photocatalysis of an organic pollutant using ZnOsemiconductor nanoparticles embedded biogenic nitrogen doped carbon dots","authors":"Chandrasekaran Dhanush , Maya Ismayati , Mathur Gopalakrishnan Sethuraman","doi":"10.1016/j.mseb.2025.118090","DOIUrl":"10.1016/j.mseb.2025.118090","url":null,"abstract":"<div><div>Highly fluorescent natural carbon dots (NCDs) were synthesized using <em>Ixora coccinea</em> flower extract. These amorphous NCDs, around 3 nm in size, were characterized by FT-IR, confirming the presence of functional groups such as –OH, C–H, C=O, and C-N. Optical properties of the NCDs were explored through UV–Visible and fluorescence spectroscopy. A ZnO-NPs@NCDs composite was prepared, with a band-gap value of 3.58 eV, indicating its UV responsiveness. FT-IR analysis revealed carbonyl and hydroxyl functional groups in the composite. XRD confirmed the hexagonal Wurtzite phase of ZnO, with an average particle size of 36.42 nm, determined by Scherrer’s equation. Raman studies showed a reduction in amorphous nature due to the integration of crystalline ZnO-NPs. XPS analysis detailed the chemical composition and elemental states of the composite. ZnO-NPs@NCDs acted as an efficient catalyst in the photocatalytic degradation of MO dye, achieving 95 % degradation within 50 min, due to enhanced synergistic effects and interfacial interactions.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118090"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455077","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}
S. Muthamizh , A. Dheebanathan , Sandhanasamy Devanesan , S. Vasugi , K. Arul varman
{"title":"Improved photocatalytic and antibacterial properties by hydrothermally fabricate CuWO4/PANI-Ppy nanocomposites","authors":"S. Muthamizh , A. Dheebanathan , Sandhanasamy Devanesan , S. Vasugi , K. Arul varman","doi":"10.1016/j.mseb.2025.118141","DOIUrl":"10.1016/j.mseb.2025.118141","url":null,"abstract":"<div><div>One of the remaining obstacles to the sustainable approach is the development of outstanding economical, eco-friendly, and efficient materials for wastewater treatment. In this instance, we created a synthetic binary nano composite based on poly(aniline-co-pyrrole) (PANI-PPy) and copper tungstate (CuWO<sub>4</sub>) for the purposes of antibacterial treatment and dye degradation. In the current work, composite formation was carried out to introduce different polymers onto the copper tungstate surface which was fabricated using conventional hydrothermal synthesis. The structure, morphology, and size of the pure copper tungstate and polymer composited with CuWO<sub>4</sub> were further examined by XRD, FTIR, FE-SEM, and HR-TEM. XRD results confirmed with JCPDS Card No 01-088-0269. FE-SEM and HR-TEM results revels that the synthesized CuWO<sub>4</sub> and polymer composite were in flower shape. The purpose of this binary-nanocomposites was to break down organic dyes like rhodamine B (RhB). Many aspects of the photocatalysis progression, including the rate of the reaction, the percentage of degradation, the scavenger test, and the effect of photodegradation on both pure and composite materials, were examined. Under visible light at room temperature, the pure copper tungstate and composite were able to eliminate 97 % and 96 % of the RhB dye solution in 80 and 40 min respectively. The antibacterial properties of bimetallic oxides on bacteria were studied. With Mueller-Hinton broth, <em>Escherichia coli and Staphylococcus aureus</em> are used in this work to test the antibacterial activity of copper tungstate and its polymer composite. Maximum Zone of inhibition was found against <em>Ecoli</em> (15 mm) and <em>S. aureus</em> (20 mm) at the concentration of 100 µg/ml. Cytotoxicity of the nanocomposites towards Normal Human Dermal Fibroblasts (NHDF) to assess its potential biocompatibility.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118141"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455076","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}
{"title":"Investigating the effect and structural properties of Graphene and Borophene on lead-free perovskite: Introducing the Graphene/CsSnCl3/Borophene","authors":"Nader Ahmadvand, Ebrahim Mohammadi-Manesh, Fatemeh Divakan","doi":"10.1016/j.mseb.2025.118138","DOIUrl":"10.1016/j.mseb.2025.118138","url":null,"abstract":"<div><div>In this research, the effect of the presence of Graphene and Borophene layers on CsSnCl<sub>3</sub> and the performance of the Graphene/CsSnCl<sub>3</sub>/Borophene solar cell has been investigated. New hybrid structures consisting of Graphene, CsSnCl<sub>3</sub> perovskite, and Borophene (GPB) have been introduced with the aim of presenting a suitable structure for use in solar cells, sensors and photovoltaic devices. The results of this study, the presence of Graphene and Borophene in GPB can reduce the bandgap by about 2 eV compared to single CsSnCl<sub>3</sub>. The optical absorption of GPB is approximately three times higher than that of CsSnCl<sub>3</sub>. The refractive index, reflectivity, extinction coefficient, and electrical susceptibility of GPB have also been calculated, yielding noteworthy results for these parameters. From a morphological perspective, bond lengths also appear to undergo changes. In fact, the layers of Graphene and Borophene modify quantum confinement on charge carriers and limit their degrees of freedom. The results of the dielectric function analysis indicate a relationship between energy loss and structural anisotropy, which can be attributed to the presence of Borophene. Structural anisotropy in GPB could be key to the selective propagation of electromagnetic waves through the composite. The optical bandgap of the composite was calculated using the Tauc and DASF methods, and comparing the results with reports on CsSnCl<sub>3</sub> shows an increase in this quantity in the introduced composite. Simulations based on density functional theory (DFT) and SCAPS-1D show promising performance for the proposed solar cell GPB/CdS/SnOx.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118138"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444566","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}
Ahmad Ayyaz , Hissah Saedoon Albaqawi , Fekhra Hedhili , Q. Mahmood , Shereen M. Al-Shomar , Nwuyer A. Al-Shammari
{"title":"Optoelectronic and transport response of double perovskites Na2AuMX6 (M = Al, Ga, and X = Br, I) for energy harvesting: A DFT investigation","authors":"Ahmad Ayyaz , Hissah Saedoon Albaqawi , Fekhra Hedhili , Q. Mahmood , Shereen M. Al-Shomar , Nwuyer A. Al-Shammari","doi":"10.1016/j.mseb.2025.118133","DOIUrl":"10.1016/j.mseb.2025.118133","url":null,"abstract":"<div><div>In the current article, the structural configuration, elastic behaviour, optoelectronic response, as well as thermoelectric features of the novel double perovskites Na<sub>2</sub>AuMX<sub>6</sub> <!-->(M = Al, Ga, and X = Br, I) have been thoroughly investigated. The stability in the cubic phase of Na<sub>2</sub>AuAlBr<sub>6</sub>, Na<sub>2</sub>AuAlI<sub>6</sub>, Na<sub>2</sub>AuGaBr<sub>6</sub>, and Na<sub>2</sub>AuGaI<sub>6</sub> has been verified by tolerance factor prediction. The elastic factors have proposed the mechanical stability, ductility, and anisotropic response of the investigated compounds. The electronic attributes computations verified the existence of a direct band gap (E<sub>g</sub>). The compounds Na<sub>2</sub>AuAlBr<sub>6</sub>, Na<sub>2</sub>AuAlI<sub>6</sub>, Na<sub>2</sub>AuGaBr<sub>6</sub>, and Na<sub>2</sub>AuGaI<sub>6</sub> have an E<sub>g</sub> of 1.82 eV, 0.45 eV, 1.53 eV, and 0.22 eV, respectively. This study further specifically emphasizes the screening of photon absorption, polarizability, refraction of light, reflection, and loss factor. The optical characteristics of Na<sub>2</sub>AuAlBr<sub>6</sub> and Na<sub>2</sub>AuGaBr<sub>6</sub> are suitable for solar cells due to the visible light absorption features. Meanwhile, the optical aspects of Na<sub>2</sub>AuAlI<sub>6</sub> and Na<sub>2</sub>AuGaI<sub>6</sub> are compatible with optoelectronic applications due to infrared absorption of light. The thermoelectric features are obtained using the BoltzTraP code, which showed that the highest ZT values are ascertained to be 0.79, 0.76, 0.71, and 0.76, respectively, for the studied materials. Based on this analysis, these materials have provided theoretical evidence and future recommendations for implications in solar cells, optoelectronics, and thermoelectric technologies.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118133"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444565","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}
{"title":"Exploration of Eco-Friendly multifunctional material: Investigating the Structural, Electrical, and multiferroic properties of Bi(Cd2/5Ti2/5Fe1/5)O3","authors":"Nitin Kumar , Alok Shukla , Nripesh Kumar , RNP Choudhary","doi":"10.1016/j.mseb.2025.118101","DOIUrl":"10.1016/j.mseb.2025.118101","url":null,"abstract":"<div><div>This study employed the solid-state reaction process to synthesize an eco-friendly multifunctional material, Bi(Cd<sub>2/5</sub>Ti<sub>2/5</sub>Fe<sub>1/5</sub>)O<sub>3,</sub> with cadmium-titanium substitution. The structural, morphological, electrical, ferroelectric, magnetic, and leakage current studies were carried out by the powder X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), impedance analyzer, loop-tracer, vibrating sample magnetometer (VSM) and electrometer to investigate the influence of Cd/Ti doping in BiFeO<sub>3</sub> simultaneously. The XRD analysis confirmed the formation of orthorhombic phase symmetry with a minor existence of secondary phases. Energy dispersive spectroscopy and FE-SEM analysis were performed to evaluate the quantitative and micro-structural evaluation of the material. The complex impedance approach is also performed to recognize the grain and grain boundary influences with their electrical properties. Furthermore, multifunctional features such as electrical, ferroelectric, and ferromagnetic parameters clearly emphasize the suitable substitution of Cd and Ti, which could enhance properties and be considered promising materials for new electronic devices.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118101"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455075","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}
Guilherme Kubo Ribeiro , Thiago Ardana Chaim , Maria Inês Basso Bernardi , Antonio Carlos Roveda Junior , Adriano José Galvani Otuka , Fabio Simões de Vicente , Alexandre Mesquita
{"title":"Unraveling the effect of Al-doping on the local structure and the photoluminescence of CaTiO3:Pr nanophosphor","authors":"Guilherme Kubo Ribeiro , Thiago Ardana Chaim , Maria Inês Basso Bernardi , Antonio Carlos Roveda Junior , Adriano José Galvani Otuka , Fabio Simões de Vicente , Alexandre Mesquita","doi":"10.1016/j.mseb.2025.118125","DOIUrl":"10.1016/j.mseb.2025.118125","url":null,"abstract":"<div><div>Phosphors are inorganic materials that produce visible light when stimulated by external energy sources and have found applications in a wide range of technologies. CaTiO<sub>3</sub>:Pr<sup>3+</sup> emerges as a promising phosphor material with an intense emission due to <sup>1</sup>D<sub>2</sub> - <sup>3</sup>H<sub>4</sub> transition of the rare-earth ion very close to the ideal red. Various strategies have been employed to enhance this emission, such as heterovalent substitution of Ti<sup>4+</sup> ions for Al<sup>3+</sup> ions. However, the mechanism for charge compensation in this case is not well described in the literature. In this study, Ca<sub>0.998</sub>Pr<sub>0.002</sub>Ti<sub>1-</sub><em><sub>x</sub></em>Al<em><sub>x</sub></em>O<sub>3</sub> (CPTA) nanophosphor samples were synthesized by the polymeric precursor method with <em>Pbnm</em> space group without spurious phases. X-ray absorption near edge structure (XANES) spectra at Ti K- and L<sub>II,III</sub>-edges do not show disorder inside TiO<sub>6</sub> octahedra as Al atoms are incorporated into lattice, which is corroborated by extended X-ray absorption fine structure (EXAFS) analysis at K-edge of the same element. These XANES spectra also indicates the absence of Ti<sup>3+</sup> ions, confirmed by electron paramagnetic resonance (EPR) measurements. On the other hand, XANES spectra at O K-edge and calculated projected density of states, as well as Raman spectra, show that Al incorporation cause a symmetry breaking at the local structure due to the formation of O vacancies. These vacancies originate a reduction of intensity values in photoluminescent red emission because of the quenching in Pr ions with addition of Al atoms at CaTiO<sub>3</sub> structure.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118125"},"PeriodicalIF":3.9,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444567","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}
Ahmad Ayyaz , Saqlain A. Dar , Imed Boukhris , Radhakrishnan Anbarasan , Murefah mana Al-Anazy , N. Sfina , Q. Mahmood
{"title":"Mechanical, optoelectronic, and transport characteristics of stable halide double perovskites K2TlSbY6 (Y = Cl, Br, and I): First principles approach","authors":"Ahmad Ayyaz , Saqlain A. Dar , Imed Boukhris , Radhakrishnan Anbarasan , Murefah mana Al-Anazy , N. Sfina , Q. Mahmood","doi":"10.1016/j.mseb.2025.118134","DOIUrl":"10.1016/j.mseb.2025.118134","url":null,"abstract":"<div><div>This article reported the mechanical attributes, thermodynamic properties, optoelectronic aspects, and transport characteristics of K<sub>2</sub>TlSbY<sub>6</sub> (Y=Cl, Br, and I), for which first principles computation was employed. We have determined the crystal structure’s stability by utilizing the tolerance factor. Calculations of formation energy and ab initio molecular dynamics (AIMD) are being conducted to evaluate the thermal stability of the examined materials. Mechanical stability has been predicted by calculating the elastic constants. The elastic parameters have been governed to investigate the ductility, stiffness, and anisotropy to verify the suitability of these materials for long-term reliable and flexible devices. Thermodynamic features have been ascertained, encompassing acoustic wave velocities, Debye temperature, and melting point. The analysis of electronic characteristics revealed direct band gaps of 1.35 eV, 1.05 eV, and 0.89 eV, K<sub>2</sub>TlSbCl<sub>6,</sub> K<sub>2</sub>TlSbBr<sub>6,</sub> and K<sub>2</sub>TlSbI<sub>6</sub>, respectively. The band gap value is within the acceptable range of semiconductors suitable for solar cell applications. The calculated optical parameters between 0 and 6 eV suggest the appropriateness for solar cell applications. The carrier transport characteristics, power factor, as well as the Figure of merit (ZT) have been evaluated to assess the ability of K<sub>2</sub>TlSbY<sub>6</sub> (Y=Cl, Br, and I) materials to convert thermal energy into useful electric power. Hence, this study’s detailed exploration of K<sub>2</sub>TlSbY<sub>6</sub> perovskites provides theoretical evidence of suitability for solar cells and optoelectronic and thermoelectric devices.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118134"},"PeriodicalIF":3.9,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444644","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}
{"title":"Influence of chemical composition and mechanical strain on the ferroelectricity of freestanding Hf1-xZrxO2 membranes","authors":"Yue Guan, Xiaowei Wang, Fengbo Yan, Miao Meng, Shuai Ning, Feng Luo","doi":"10.1016/j.mseb.2025.118123","DOIUrl":"10.1016/j.mseb.2025.118123","url":null,"abstract":"<div><div>Freestanding Hf<sub>1-</sub><em><sub>x</sub></em>Zr<em><sub>x</sub></em>O<sub>2</sub> (HZO) membranes have received considerable attention for their potential in flexible electronics applications. The relaxation of substrate clamping usually results in the emergence of non-ferroelectric phases, which leads to a reduction in remanent polarization (<strong><em>P</em></strong><sub>r</sub>). In this study, by optimizing the chemical composition and appropriately increasing the Zr content (<em>x</em>), the ferroelectric properties are significantly enhanced, with a 10-nm-thick HZO membrane achieving a 2<strong><em>P</em></strong><sub>r</sub> of approximately 59 μC/cm<sup>2</sup>. Furthermore, in situ morphological, structural and electrical measurements under uniaxial tensile strains are conducted on freestanding HZO membranes by using a custom-built stretching stage. At a strain as low as 0.05%, the ferroelectricity is slightly diminished, indicating a small degree of strain-induced phase transformations, although the external mechanical strain is largely mitigated by the formation of cracks. The mechanical damages to the membranes can gradually increase with cyclic strains (0.05%), eventually leading to complete membrane failure after just a few cycles. This suggests that the HZO membranes exhibit poor durability under mechanical stretching, even at such a low strain level (0.05%). Therefore, further research is required to improve the stretching stability of freestanding HZO membranes.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118123"},"PeriodicalIF":3.9,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444643","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}