Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00590-z
A. S. Messecar, S. M. Durbin, R. A. Makin
Several hundred plasma-assisted molecular beam epitaxy synthesis experiments of GaN and ZnO thin film crystals were organized into data sets that correlate the operating parameters selected for growth to two figures of merit: a binary determination of surface morphology, and a continuous Bragg–Williams measure of lattice ordering (S2). Quantum as well as conventional supervised machine learning algorithms were optimized and trained on the data, enabling a comparison of their generalization performance. The models displaying the best generalization performance on each data set were subsequently used to predict each figure of merit across the ZnO and GaN processing spaces.
{"title":"Quantum and classical machine learning investigation of synthesis–structure relationships in epitaxially grown wide band gap semiconductors","authors":"A. S. Messecar, S. M. Durbin, R. A. Makin","doi":"10.1557/s43579-024-00590-z","DOIUrl":"https://doi.org/10.1557/s43579-024-00590-z","url":null,"abstract":"<p>Several hundred plasma-assisted molecular beam epitaxy synthesis experiments of GaN and ZnO thin film crystals were organized into data sets that correlate the operating parameters selected for growth to two figures of merit: a binary determination of surface morphology, and a continuous Bragg–Williams measure of lattice ordering (<i>S</i><sup>2</sup>). Quantum as well as conventional supervised machine learning algorithms were optimized and trained on the data, enabling a comparison of their generalization performance. The models displaying the best generalization performance on each data set were subsequently used to predict each figure of merit across the ZnO and GaN processing spaces.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"9 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570136","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}
Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00575-y
Yongjun Kwon, Binhong Wu, Ning Zhang, David Hand, Tianyou Mou, Xue Han, Qiaowan Chang
Capturing and electrochemically converting carbon dioxide (CO2) from industrial point sources, such as flue gas, is a promising approach to mitigate the greenhouse effect and protect the environment. However, these processes are characterized by high energy consumption and low energy efficiency, which need optimization. This prospective article provides a summary of the current strategies for capturing and electrochemically converting dilute CO2 into valuable products. We will summarize strategies for capture and electrochemical reduction of CO2 in a dilute stream, compare the advantages and disadvantages of using amines, membranes, alkaline solutions, and molten salts for CO2 capture and conversion, and discuss the effects of CO2 concentrations and typical impurities in flue gas (NOx, SOx, and O2) on the performance of electrochemical CO2 conversion. We will also provide an outlook on future opportunities for developing integrated processes for capturing and electrochemically converting CO2 to valuable products.
{"title":"Recent advances in integrated capture and electrochemical conversion of CO2","authors":"Yongjun Kwon, Binhong Wu, Ning Zhang, David Hand, Tianyou Mou, Xue Han, Qiaowan Chang","doi":"10.1557/s43579-024-00575-y","DOIUrl":"https://doi.org/10.1557/s43579-024-00575-y","url":null,"abstract":"<p>Capturing and electrochemically converting carbon dioxide (CO<sub>2</sub>) from industrial point sources, such as flue gas, is a promising approach to mitigate the greenhouse effect and protect the environment. However, these processes are characterized by high energy consumption and low energy efficiency, which need optimization. This prospective article provides a summary of the current strategies for capturing and electrochemically converting dilute CO<sub>2</sub> into valuable products. We will summarize strategies for capture and electrochemical reduction of CO<sub>2</sub> in a dilute stream, compare the advantages and disadvantages of using amines, membranes, alkaline solutions, and molten salts for CO<sub>2</sub> capture and conversion, and discuss the effects of CO<sub>2</sub> concentrations and typical impurities in flue gas (NO<sub>x</sub>, SO<sub>x</sub>, and O<sub>2</sub>) on the performance of electrochemical CO<sub>2</sub> conversion. We will also provide an outlook on future opportunities for developing integrated processes for capturing and electrochemically converting CO<sub>2</sub> to valuable products.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"2016 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570044","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}
Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00583-y
Ali Matin Nazar, Haifei Zhu, Haibo Xu, Zhiming Zhang, Arash Rayegani, Maria Rashidi
This paper provides a numerical simulation study of Magnetically Circular Layers of Triboelectric Nanogenerators (MCL-TENGs) for energy harvesting and self-powered sensing. The MCL-TENGs generate electrical energy by means of the conversion of mechanical energy into electrical energy through contact electrification and electrostatic induction. This paper concentrates on the numerical modeling of the copper/aluminum MCL-TENG and compares simulation results with experimental findings. The voltage comparison of copper MCL-TENGs (OC) between experimental and numerical simulations at 2000, 2500, and 3000 rpm showed Cu-EXP configuration voltages ranging from 4.1 to 4.4 V and Cu-FEM setup voltages ranging from 4 to 4.4 V. Meanwhile, aluminum MCL-TENGs showed Al-EXP configuration voltages ranging from 4.08 to 4.35 V and Al-FEM setup voltages ranging from 4 to 4.3 V across the third layer. The system can enhance the energy efficiency and sustainability of coastal bridge infrastructure by harvesting surplus energy from mechanical motion and converting it to electricity for self-powered sensing and monitoring systems.
{"title":"Magnetically circular layered triboelectric nanogenerators by advanced self-sensing composites","authors":"Ali Matin Nazar, Haifei Zhu, Haibo Xu, Zhiming Zhang, Arash Rayegani, Maria Rashidi","doi":"10.1557/s43579-024-00583-y","DOIUrl":"https://doi.org/10.1557/s43579-024-00583-y","url":null,"abstract":"<p>This paper provides a numerical simulation study of Magnetically Circular Layers of Triboelectric Nanogenerators (MCL-TENGs) for energy harvesting and self-powered sensing. The MCL-TENGs generate electrical energy by means of the conversion of mechanical energy into electrical energy through contact electrification and electrostatic induction. This paper concentrates on the numerical modeling of the copper/aluminum MCL-TENG and compares simulation results with experimental findings. The voltage comparison of copper MCL-TENGs (OC) between experimental and numerical simulations at 2000, 2500, and 3000 rpm showed Cu-EXP configuration voltages ranging from 4.1 to 4.4 V and Cu-FEM setup voltages ranging from 4 to 4.4 V. Meanwhile, aluminum MCL-TENGs showed Al-EXP configuration voltages ranging from 4.08 to 4.35 V and Al-FEM setup voltages ranging from 4 to 4.3 V across the third layer. The system can enhance the energy efficiency and sustainability of coastal bridge infrastructure by harvesting surplus energy from mechanical motion and converting it to electricity for self-powered sensing and monitoring systems.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"40 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570132","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}
Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00603-x
M. C. Maciel Arreola, J. A. Medina Cervantes, R. I. Yocupicio Gaxiola, A. Infantes Molina, R. Huirache-Acuña, S. Fuentes Moyado, G. Alonso Núñez
Nickel and cobalt sulfide-based catalysts supported on a silicon-pillared MFI zeolite were synthesized, characterized, and tested in the hydrodesulfurization reaction of dibenzothiophene. The metallic phases were incorporated by following the incipient wetness impregnation process, and different techniques were employed to determine the physicochemical properties of the obtained catalysts, such as X-ray diffraction, N2 adsorption–desorption at – 196 °C, Infrared Spectroscopy and High-Resolution Transmission Electron Microscopy. The catalytic performance in the hydrodesulfurization of dibenzothiophene showed that the NiW catalyst was the most active due to the redispersion of NiS on WS2 to form the active NiWS phase. Instead, the desired CoWS phase did not occur under the presence of cobalt, and therefore, the catalytic performance worsened.
Graphical abstract
在二苯并噻吩的加氢脱硫反应中，合成、表征并测试了硅柱 MFI 沸石上支撑的镍和钴硫化物基催化剂。通过初湿浸渍工艺掺入了金属相，并采用不同的技术测定了所获催化剂的理化性质，如 X 射线衍射、- 196 °C 下的 N2 吸附-解吸、红外光谱和高分辨率透射电子显微镜。二苯并噻吩加氢脱硫的催化性能表明，NiW 催化剂的活性最高，这是因为 NiS 在 WS2 上重新分散形成了活性 NiWS 相。相反，在钴存在的情况下，并没有出现所需的 CoWS 相，因此催化性能恶化。
{"title":"Si-pillared MFI zeolites as promising supports for HDS catalysts","authors":"M. C. Maciel Arreola, J. A. Medina Cervantes, R. I. Yocupicio Gaxiola, A. Infantes Molina, R. Huirache-Acuña, S. Fuentes Moyado, G. Alonso Núñez","doi":"10.1557/s43579-024-00603-x","DOIUrl":"https://doi.org/10.1557/s43579-024-00603-x","url":null,"abstract":"<p>Nickel and cobalt sulfide-based catalysts supported on a silicon-pillared MFI zeolite were synthesized, characterized, and tested in the hydrodesulfurization reaction of dibenzothiophene. The metallic phases were incorporated by following the incipient wetness impregnation process, and different techniques were employed to determine the physicochemical properties of the obtained catalysts, such as X-ray diffraction, N<sub>2</sub> adsorption–desorption at – 196 °C, Infrared Spectroscopy and High-Resolution Transmission Electron Microscopy. The catalytic performance in the hydrodesulfurization of dibenzothiophene showed that the NiW catalyst was the most active due to the redispersion of NiS on WS<sub>2</sub> to form the active NiWS phase. Instead, the desired CoWS phase did not occur under the presence of cobalt, and therefore, the catalytic performance worsened.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"37 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570133","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}
Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00600-0
Sebastian Kharileh, Kariman Shama, Mariah Turner, Brittany Taylor
To improve the integrity of tendons, mitigating scar tissue formation by targeting the cellular activities that contribute to fibrosis during healing is crucial. Microparticles are a promising solution by delivering biofactors directly to the injury site. We synthesized poly (lactic-co-glycolic acid) microspheres with Labrafil oil to control the release profile. The release of biofactors was initially delayed, followed by an increased release rate. Thus, by increasing the hydrophobicity of the polymer, Labrafil oil delays microsphere degradation and ultimately controls the release of an encapsulated factor. Further, the system can be utilized for multi-factorial release to temporally complement tendon healing.
{"title":"Temporally controlling the release of biofactors from polymeric microspheres","authors":"Sebastian Kharileh, Kariman Shama, Mariah Turner, Brittany Taylor","doi":"10.1557/s43579-024-00600-0","DOIUrl":"https://doi.org/10.1557/s43579-024-00600-0","url":null,"abstract":"<p>To improve the integrity of tendons, mitigating scar tissue formation by targeting the cellular activities that contribute to fibrosis during healing is crucial. Microparticles are a promising solution by delivering biofactors directly to the injury site. We synthesized poly (lactic-co-glycolic acid) microspheres with Labrafil oil to control the release profile. The release of biofactors was initially delayed, followed by an increased release rate. Thus, by increasing the hydrophobicity of the polymer, Labrafil oil delays microsphere degradation and ultimately controls the release of an encapsulated factor. Further, the system can be utilized for multi-factorial release to temporally complement tendon healing.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"16 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570134","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}
Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00596-7
Chuwei Ye, Shaoting Lin
Nanoparticle diffusion is a fundamental process that ubiquitously exists in life science and engineering technology. Recent studies demonstrate the potential of harnessing mechanical deformation to program nanoparticle diffusion in hydrogels, offering an expanded spectrum of nanoparticle diffusivities with precise and on-demand control. Here, we develop a mechano-diffusion characterization platform (MDCP) that integrates a mechanical system to apply controlled tension and torsion loads to deformable mediums, and an imaging system to capture spatiotemporal diffusion profiles of nanoparticles. Employing the MDCP, we study the impact of mechanical deformation on nanoparticle diffusion in hydrogels subjected to controlled stress states and loading rates.
{"title":"A mechano-diffusion characterization platform for probing strain-programmable nanoparticle diffusion in hydrogels","authors":"Chuwei Ye, Shaoting Lin","doi":"10.1557/s43579-024-00596-7","DOIUrl":"https://doi.org/10.1557/s43579-024-00596-7","url":null,"abstract":"<p>Nanoparticle diffusion is a fundamental process that ubiquitously exists in life science and engineering technology. Recent studies demonstrate the potential of harnessing mechanical deformation to program nanoparticle diffusion in hydrogels, offering an expanded spectrum of nanoparticle diffusivities with precise and on-demand control. Here, we develop a mechano-diffusion characterization platform (MDCP) that integrates a mechanical system to apply controlled tension and torsion loads to deformable mediums, and an imaging system to capture spatiotemporal diffusion profiles of nanoparticles. Employing the MDCP, we study the impact of mechanical deformation on nanoparticle diffusion in hydrogels subjected to controlled stress states and loading rates.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"26 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570131","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}
Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00604-w
Blessing I. Hammer, Ranjitha K. Hariharalakshmanan, S. M. Sayem, Shanzida Haque, Tansel Karabacak
Metal oxide nanostructures (MONSTRs) have become popular in various fields. This study investigates the durability of MONSTRs synthesized through hot water treatment (HWT) using copper, aluminum, and zinc as the source metals of choice. The physical durability tests include pressure, scratch, and scotch tape adhesion tests, and chemical durability tests such as corrosion resistance tests, heat resistance, and solar exposure tests. Results showed that MONSTRs synthesized from HWT are highly durable under the tested conditions except for NaOH and HCl immersion tests for copper oxide and zinc oxide. The study concluded that HWT is a sustainable synthesis method for MONSTRs.
{"title":"Durability of metal oxide nanostructures synthesized by hot water treatment","authors":"Blessing I. Hammer, Ranjitha K. Hariharalakshmanan, S. M. Sayem, Shanzida Haque, Tansel Karabacak","doi":"10.1557/s43579-024-00604-w","DOIUrl":"https://doi.org/10.1557/s43579-024-00604-w","url":null,"abstract":"<p>Metal oxide nanostructures (MONSTRs) have become popular in various fields. This study investigates the durability of MONSTRs synthesized through hot water treatment (HWT) using copper, aluminum, and zinc as the source metals of choice. The physical durability tests include pressure, scratch, and scotch tape adhesion tests, and chemical durability tests such as corrosion resistance tests, heat resistance, and solar exposure tests. Results showed that MONSTRs synthesized from HWT are highly durable under the tested conditions except for NaOH and HCl immersion tests for copper oxide and zinc oxide. The study concluded that HWT is a sustainable synthesis method for MONSTRs.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"87 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570138","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}
Pub Date : 2024-07-09DOI: 10.1557/s43579-024-00605-9
Ersyzario Edo Yunata, Evi Suaebah, Rizal Arifin
In this study, the experiment and molecular dynamic simulations were used to show how oxygen plasma etching works on diamond-like carbon (DLC) for micro-texturing. On the experimental side, C–C bonds on the DLC were dissociated by the irradiated oxygen. The physical bombardment of reactive oxygen ions selectively removes the carbon atoms in the unmasked area via the generation and desorption of gaseous carbon monoxide and carbon dioxide molecules. Molecular dynamic simulation exhibits the reactivity of O2 molecules with C atoms in the DLC. The quantity of O2 molecules and the formation of new molecules (CO) were proven in this simulation.
{"title":"The oxygen plasma etching behavior onto diamond-like carbon coating for micro-texturing: Experimental and molecular dynamics study","authors":"Ersyzario Edo Yunata, Evi Suaebah, Rizal Arifin","doi":"10.1557/s43579-024-00605-9","DOIUrl":"https://doi.org/10.1557/s43579-024-00605-9","url":null,"abstract":"<p>In this study, the experiment and molecular dynamic simulations were used to show how oxygen plasma etching works on diamond-like carbon (DLC) for micro-texturing. On the experimental side, C–C bonds on the DLC were dissociated by the irradiated oxygen. The physical bombardment of reactive oxygen ions selectively removes the carbon atoms in the unmasked area via the generation and desorption of gaseous carbon monoxide and carbon dioxide molecules. Molecular dynamic simulation exhibits the reactivity of O<sub>2</sub> molecules with C atoms in the DLC. The quantity of O<sub>2</sub> molecules and the formation of new molecules (CO) were proven in this simulation.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"3 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141570135","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}
Pub Date : 2024-07-03DOI: 10.1557/s43579-024-00586-9
LoriAnne Groo, Abigail T. Juhl, Luke A. Baldwin
Aircraft in both the commercial and defense sectors undergo significant disassembly in order to access and inspect critical structures and components. To limit the extent of disassembly needed and thus increase system availability, the concept of mobile robotic inspection has been notionally discussed for over 20 years. Notably this interest in mobile robotic inspection extends beyond aircraft to include civil infrastructure, pipelines, and nuclear plants where some robotic platforms are currently in use. However, the unique challenges associated with complex aircraft systems and structures remain to be addressed. With advancements in the fields of durable polymers, autonomous materials, flexible electronics, tailorable actuation, and others, soft robotics are an increasingly viable solution to the challenge of inspection in access-limited spaces. This perspective article will overview key advancements in pertinent technical areas and highlight scientific barriers to wide-spread use and acceptance of soft robotics for aircraft inspection.
{"title":"Toward soft robotic inspection for aircraft: An overview and perspective","authors":"LoriAnne Groo, Abigail T. Juhl, Luke A. Baldwin","doi":"10.1557/s43579-024-00586-9","DOIUrl":"https://doi.org/10.1557/s43579-024-00586-9","url":null,"abstract":"<p>Aircraft in both the commercial and defense sectors undergo significant disassembly in order to access and inspect critical structures and components. To limit the extent of disassembly needed and thus increase system availability, the concept of mobile robotic inspection has been notionally discussed for over 20 years. Notably this interest in mobile robotic inspection extends beyond aircraft to include civil infrastructure, pipelines, and nuclear plants where some robotic platforms are currently in use. However, the unique challenges associated with complex aircraft systems and structures remain to be addressed. With advancements in the fields of durable polymers, autonomous materials, flexible electronics, tailorable actuation, and others, soft robotics are an increasingly viable solution to the challenge of inspection in access-limited spaces. This perspective article will overview key advancements in pertinent technical areas and highlight scientific barriers to wide-spread use and acceptance of soft robotics for aircraft inspection.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"75 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141549704","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}
Pub Date : 2024-07-01DOI: 10.1557/s43579-024-00599-4
Ngo Huyen Ngan, Vu Tien Lam, Nguyen Huu Lam, Pham Thi Huyen, Duong Quoc Van, Nguyen Hoang Thoan, Dang Duc Dung
The effect of randomly distributed Ca dopants within the BaTiO3 lattice was investigated using first principle calculations. We examined electronic properties to understand how different orbitals contribute to the conduction and valence bands in doped materials. Our findings indicate that the valence band is primarily composed of Ti-3d and O-2p orbital states, while the conduction band is influenced by the collective contributions of Ba-4d, Ti-3d, and Ca-3d orbital states. Additionally, our results demonstrate a reduction in the bandgap due to Ca doping, with the extent of variation depending on the substituted sites of the Ca atoms. Furthermore, we investigated modifications in optical properties such as absorption, conductivity, dielectric function, refractive index, extinction coefficient, loss function, and reflectivity in the energy range from 0 to 40 eV. The findings reveal the stability of these characteristics in the infrared and visible light regions, and they also depend on the site substitution of Ca cations within the BaTiO3 lattice. We expected that our findings would deepen the understanding of the mechanism and site effect of Ca dopant on the properties of BaTiO3 materials, thereby contributing to the development of lead-free ferroelectric materials with enhanced properties for multifunctional applications.
Graphical abstract
我们利用第一性原理计算研究了在 BaTiO3 晶格中随机分布的掺杂钙元素的影响。我们研究了电子特性，以了解不同轨道如何对掺杂材料的导带和价带起作用。我们的研究结果表明，价带主要由 Ti-3d 和 O-2p 轨道态组成，而导带则受到 Ba-4d、Ti-3d 和 Ca-3d 轨道态集体贡献的影响。此外，我们的研究结果表明，掺杂钙元素会导致带隙减小，其变化程度取决于钙原子的取代位点。此外，我们还研究了 0 至 40 eV 能量范围内吸收、传导、介电常数、折射率、消光系数、损耗函数和反射率等光学特性的变化。研究结果揭示了这些特性在红外和可见光区域的稳定性，它们还取决于 BaTiO3 晶格中 Ca 阳离子的位点置换。我们期望我们的研究结果能加深人们对 Ca 掺杂对 BaTiO3 材料性能的影响机制和位点效应的理解，从而有助于开发性能更强的无铅铁电材料，实现多功能应用。
{"title":"Structural, electronic and optical properties of complex lead-free ferroelectric Ba0.7Ca0.3TiO3 materials: A DFT study","authors":"Ngo Huyen Ngan, Vu Tien Lam, Nguyen Huu Lam, Pham Thi Huyen, Duong Quoc Van, Nguyen Hoang Thoan, Dang Duc Dung","doi":"10.1557/s43579-024-00599-4","DOIUrl":"https://doi.org/10.1557/s43579-024-00599-4","url":null,"abstract":"<p>The effect of randomly distributed Ca dopants within the BaTiO<sub>3</sub> lattice was investigated using first principle calculations. We examined electronic properties to understand how different orbitals contribute to the conduction and valence bands in doped materials. Our findings indicate that the valence band is primarily composed of Ti-3<i>d</i> and O-2<i>p</i> orbital states, while the conduction band is influenced by the collective contributions of Ba-4<i>d</i>, Ti-3<i>d</i>, and Ca-3<i>d</i> orbital states. Additionally, our results demonstrate a reduction in the bandgap due to Ca doping, with the extent of variation depending on the substituted sites of the Ca atoms. Furthermore, we investigated modifications in optical properties such as absorption, conductivity, dielectric function, refractive index, extinction coefficient, loss function, and reflectivity in the energy range from 0 to 40 eV. The findings reveal the stability of these characteristics in the infrared and visible light regions, and they also depend on the site substitution of Ca cations within the BaTiO<sub>3</sub> lattice. We expected that our findings would deepen the understanding of the mechanism and site effect of Ca dopant on the properties of BaTiO<sub>3</sub> materials, thereby contributing to the development of lead-free ferroelectric materials with enhanced properties for multifunctional applications.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":19016,"journal":{"name":"MRS Communications","volume":"234 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141518643","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}
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