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VO2(M) nanostructure: A comprehensive density functional theory study","description":{"id":"dbc6a4e4-b5d7-5074-a446-6a51911a1661","childMarkdownRemark":{"id":"ac6ee30a-001f-557b-a448-fcea141bc983","html":"<p>E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni. <strong>“Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study”</strong>. <em>Frontiers in Materials, Volume 10</em>, 2023</p>"}},"body":{"id":"a02e87c4-44dc-53fa-9a8e-f8d72657f6a7","childMarkdownRemark":{"id":"38d91810-c8b5-5ab0-8c49-7f72c5459da1","html":"<p><strong>Authors</strong>: E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni.</p>\n<p><strong>Title</strong>: Stability, phonon calculations, electronic structure, and optical properties of a VO2(M) nanostructure: A comprehensive density functional theory study</p>\n<p><strong>Abstract</strong>:  HfO2 can assume different crystalline structures, such as monoclinic, orthorhombic, and cubic polymorphs, each one characterized by unical properties. The peculiarities of this material are also strongly related to the presence of doping elements in the unit cell. Thus, the present paper has the main purpose of studying and comparing twelve different systems characterized by diverse polymorphs and doping percentages. In particular, three different crystalline structures were considered: the monoclinic P21/c, the orthorhombic Pca21, and the cubic Fm3¯m phases of HfO2. Each one has been studied by using Y as a doping agent with three different contents: 0% Y:HfO2, 8% Y:HfO2, 12% Y:HfO2, and 16% Y:HfO2. For all the systems, density functional theory (DFT) methods based on PBE/GGA, and on the HSE hybrid functionals were used to optimize the geometry as well as to study their optical properties. Depending on the polymorphs, Y affects the formation energy in different ways and causes changes in the optical properties. When the percentage of Y did not exceed 12%, a stabilization of the cubic phase fraction and an increase of the dielectric constant was observed. Additionally, the calculated optical bandgap energies and the refractive index are examined to provide an overview of the systems and are compared with experimental data. The bandgaps obtained are in perfect agreement with the experimental values and show a slight increase as the doping percentage grows, while only minor differences are found between the three polymorphs in terms of both refractive index and optical band gap. The adopted first principles study generates a reasonable prediction of the physical-chemical properties of all the systems, thus identifying the effects of doping phenomena.</p>\n<p><strong>Published in</strong>: <em>Frontiers in Materials, Volume 10</em>, 2023</p>\n<p><strong>Date/Place</strong>: \t2023</p>\n<p><strong>DOI</strong>: 10.3389/fmats.2023.1145822</p>"}},"author":{"contentful_id":"2pbZCoWXonfjKKT0oUxV1O","id":"e46023a5-830d-5bef-ace5-85a7155d47db","name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"<p>Admin</p>"}},"email":null,"phone":null,"facebook":null,"twitter":null,"github":null,"image":null},"publishDate":"May 21st, 2022","tags":null},"site":{"siteMetadata":{"title":"Nano-eh","description":"This is my description that will be used in the meta tags and important for search results","base_font":"nunito-sans","site_url":"https://www.nano-eh.eu/","footer":{"content":"Project Coordinator: Dr Mircea MODREANU, Tyndall National Institute (TNI), University College Cork | PROPRIETARY RIGHTS STATEMENT: THIS DOCUMENT CONTAINS INFORMATION, WHICH IS PROPRIETARY TO THE NANO-EH CONSORTIUM. NEITHER THIS DOCUMENT NOR THE INFORMATION CONTAINED HEREIN SHALL BE USED, DUPLICATED OR COMMUNICATED BY ANY MEANS TO ANY THIRD PARTY, IN WHOLE OR IN PARTS, EXCEPT WITH THE PRIOR WRITTEN CONSENT OF THE NANO-EH CONSORTIUM. THIS RESTRICTION LEGEND SHALL NOT BE ALTERED OR OBLITERATED FROM THIS DOCUMENT. DISCLAIMER: FUNDED BY THE EUROPEAN UNION. VIEWS AND OPINIONS EXPRESSED ARE HOWEVER THOSE OF THE AUTHOR(S) ONLY AND DO NOT NECESSARILY REFLECT THOSE OF THE EUROPEAN UNION OR EUROPEAN COMMISSION. NEITHER THE EUROPEAN UNION NOR THE GRANTING AUTHORITY CAN BE HELD RESPONSIBLE FOR THEM.","has_nav":true,"nav_links":[{"label":"Terms of Service","style":"link","url":"/terms-of-service"},{"label":"Privacy Policy","style":"link","url":"/privacy-policy"}],"sections":[{"content":"Nano EH","form_fields":null,"form_id":null,"hide_labels":null,"image":"images/logo.svg","image_alt":"Footer logo","image_url":"/","nav_links":null,"submit_label":null,"title":null,"type":"footer_text"},{"content":null,"form_fields":null,"form_id":null,"hide_labels":null,"image":null,"image_alt":null,"image_url":null,"nav_links":[{"label":"About Us","style":"link","url":"/about"},{"label":"Blog","style":"link","url":"/blog"},{"label":"Sign Up","style":"link","url":"/signup"},{"label":"Contact","style":"link","url":"/contact"}],"submit_label":null,"title":"Company","type":"footer_nav"},{"content":null,"form_fields":null,"form_id":null,"hide_labels":null,"image":null,"image_alt":null,"image_url":null,"nav_links":[{"label":"Twitter","style":"link","url":"https://twitter.com/"},{"label":"LinkedIn","style":"link","url":"https://www.linkedin.com/"},{"label":"GitHub","style":"link","url":"https://github.com/"}],"submit_label":null,"title":"Community","type":"footer_nav"},{"content":"Stay up to date with our latest developments.","form_fields":[{"default_value":"Enter email address","input_type":"email","is_required":true,"label":"Email","name":"email"}],"form_id":"contactForm","hide_labels":true,"image":null,"image_alt":null,"image_url":null,"nav_links":null,"submit_label":"Subscribe","title":"Subscribe","type":"footer_form"}]},"header":{"has_nav":true,"logo_img":"images/logo.svg","logo_img_alt":"Logo","nav_links":[{"label":"Home","style":"link","url":"/"},{"label":"Features","style":"link","url":"/features"},{"label":"Pricing","style":"link","url":"/pricing"},{"label":"News","style":"link","url":"/news"},{"label":"Sign Up","style":"primary","url":"/signup"}]},"palette":"blue"}}},"pageContext":{"slug":"stability-phonon-calculations-electronic-structure-and-optical-properties-of","prev":{"title":"First-principle investigation of interface phenomena in hafniumbased metal-insulator-metal diodes","shortName":"First-principle investigation of interface phenomena in hafniumbased metal-insulator-metal diodes","slug":"first-principle-investigation-of-interface-phenomena-in-hafniumbased-metal","description":{"id":"72b38279-7280-5fc6-a620-55f4e4ba60c2","childMarkdownRemark":{"id":"5360e144-0592-5830-becb-7383202108d1","html":"<p>E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni. <strong>“First-principle investigation of interface phenomena in hafniumbased metal-insulator-metal diodes”</strong>. <em>Nanoscale Adv.</em>, 2023</p>"}},"body":{"id":"8fdf33f2-f7ad-5db5-8dd9-46060e39e260","childMarkdownRemark":{"id":"19f99d39-707f-5e77-ac62-ad2996b94938","html":"<p><strong>Authors</strong>: E . Mohebbi, E. Pavoni, D. Mencarelli, P. Stipa, E. Laudadio and L. Pierantoni.</p>\n<p><strong>Title</strong>: First-principle investigation of interface phenomena in hafniumbased metal-insulator-metal diodes</p>\n<p><strong>Abstract</strong>:  Metal–insulator–metal (MIM) diodes are very interesting in many different applications exploiting environment-friendly renewable energy solutions. Moreover, since the dimensions of such devices are at the nanoscale, the size and the characteristics of their constitutive elements can drastically influence their macroscale performance. As it could be difficult to describe in detail the physical phenomena occurring among materials in nanoscale systems, in this work first-principles calculations have been used to study the structural and electrical properties of three different hafnium oxide (HfO2)-MIM diodes. These devices have been simulated at the atomistic level by interposing 3 nm of HfO2 between drain and source electrodes made of gold and platinum, respectively. The monoclinic and orthorhombic polymorphs of HfO2 have been considered to model different types of MIM diodes, and the interface geometries have been optimized to compute the current–voltage characteristics, reflecting the tunneling mechanisms occurring in such devices. The calculation of the transmission pathways has also been carried out to investigate the effects of atomistic coordinates despite the use of the same material. The results demonstrate the role of the Miller indices of metals and the influence of the HfO2 polymorphs on the MIM properties. In this study, the importance of interface phenomena on the measurable properties of the proposed devices has been investigated in detail.</p>\n<p><strong>Published in</strong>: <em>Nanoscale Adv.</em>, 2023</p>\n<p><strong>Date/Place</strong>: \t2023</p>\n<p><strong>DOI</strong>: 10.1039/D2NA00739H</p>"}},"author":{"name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"<p>Admin</p>"}},"email":null,"phone":null,"facebook":null,"twitter":null,"github":null},"publishDate":"May 21st, 2022","tags":null},"next":{"title":"Harvesting microwave energy using pyroelectricity of nanostructured graphene/zirconium-doped hafnium oxide ferroelectric heterostructures","shortName":"Harvesting microwave energy using pyroelectricity of nanostructured graphene/zirconium-doped hafnium oxide ferroelectric heterostructures","slug":"harvesting-microwave-energy-using-pyroelectricity-of-nanostructured-graphene","description":{"id":"58a26207-4ea0-5430-95d9-c155d3ace487","childMarkdownRemark":{"id":"60b36eed-3b7c-5cd3-985c-cb6c88b92034","html":"<p>M. Dragoman, M. Aldrigo, A. Dinescu, D. Vasilache, S. Iordanescu, D. Dragoman, E. Laudadio and E. Pavoni <strong>“Harvesting microwave energy using pyroelectricity of nanostructured graphene/zirconium-doped hafnium oxide ferroelectric heterostructures”</strong>. <em>Nanotechnology 34, 205202</em>, 2023</p>"}},"body":{"id":"7502b3f3-ca0b-5284-9cae-6d154228d898","childMarkdownRemark":{"id":"d728d521-6d8a-5152-92fd-92940fd8af1a","html":"<p><strong>Authors</strong>: M. Dragoman, M. Aldrigo, A. Dinescu, D. Vasilache, S. Iordanescu, D. Dragoman, E. Laudadio and E. Pavoni</p>\n<p><strong>Title</strong>: Harvesting microwave energy using pyroelectricity of nanostructured graphene/zirconium-doped hafnium oxide ferroelectric heterostructures</p>\n<p><strong>Abstract</strong>:  HfO2 can assume different crystalline structures, such as monoclinic, orthorhombic, and cubic polymorphs, each one characterized by unical properties. The peculiarities of this material are also strongly related to the presence of doping elements in the unit cell. Thus, the present paper has the main purpose of studying and comparing twelve different systems characterized by diverse polymorphs and doping percentages. In particular, three different crystalline structures were considered: the monoclinic P21/c, the orthorhombic Pca21, and the cubic Fm3¯m phases of HfO2. Each one has been studied by using Y as a doping agent with three different contents: 0% Y:HfO2, 8% Y:HfO2, 12% Y:HfO2, and 16% Y:HfO2. For all the systems, density functional theory (DFT) methods based on PBE/GGA, and on the HSE hybrid functionals were used to optimize the geometry as well as to study their optical properties. Depending on the polymorphs, Y affects the formation energy in different ways and causes changes in the optical properties. When the percentage of Y did not exceed 12%, a stabilization of the cubic phase fraction and an increase of the dielectric constant was observed. Additionally, the calculated optical bandgap energies and the refractive index are examined to provide an overview of the systems and are compared with experimental data. The bandgaps obtained are in perfect agreement with the experimental values and show a slight increase as the doping percentage grows, while only minor differences are found between the three polymorphs in terms of both refractive index and optical band gap. The adopted first principles study generates a reasonable prediction of the physical-chemical properties of all the systems, thus identifying the effects of doping phenomena.</p>\n<p><strong>Published in</strong>: <em>Nanotechnology 34, 205202</em>, 2023</p>\n<p><strong>Date/Place</strong>: \t2023</p>\n<p><strong>DOI</strong>: 10.1088/1361-6528/acbcd9</p>"}},"author":{"name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"<p>Admin</p>"}},"email":null,"phone":null,"facebook":null,"twitter":null,"github":null},"publishDate":"May 21st, 2022","tags":null},"primaryTag":"","language":"en-US","intl":{"language":"en-US","languages":["en-US"],"messages":{"title":"Gatsby English","description":"Project description","author":"","hello":"Hi people!","welcome":"Welcome to your new Gatsby site.","go_back":"Go back to the homepage","footer_build":"Built with","notfound.header":"NOT FOUND","notfound.description":"You just hit a route that doesn't exist... the sadness."},"routed":true,"originalPath":"/news/stability-phonon-calculations-electronic-structure-and-optical-properties-of/","redirect":false,"defaultLanguage":"en-US"},"locale":"en-US","menus":{}}},"staticQueryHashes":[]}