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","description":{"id":"14359840-cad5-5774-83f8-028a04791c1b","childMarkdownRemark":{"id":"689b5581-d20c-5cbb-a3a7-5f0c6a465143","html":"E. Pavoni, E. Mohebbi, P. Stipa, D. Mencarelli, L. Pierantoni, and E. Laudadio.. “The Role of Zr on Monoclinic and Orthorhombic HfxZryO2 Systems: A First-Principles Study”. MDPI Materials, 2022
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\nTitle: The Role of Zr on Monoclinic and Orthorhombic HfxZryO2 Systems: A First-Principles Study
\nAbstract: HfO2 shows different polymorphs, including monoclinic and orthorhombic ones, that exhibit singular properties. Moreover, the character of HfO2 is also influenced by the Zr atoms as a doping agent. Here, an extensive study of the monoclinic P21/c and the orthorhombic Pca21 polymorphs of HfO2, Hf0.75Zr0.25O2, and Hf0.5Zr0.5O2 is reported. For all six systems, density functional theory (DFT) methods based on generalized gradient approximations (GGAs) were first used; then the GGA + U method was settled and calibrated to describe the electrical and optical properties of polymorphs and the responses to the oxygen vacancies. Zr had different effects in relation to the polymorph; moreover, the amount of Zr led to important differences in the optical properties of the Pca21 polymorph. Finally, oxygen vacancies were investigated, showing an important modulation of the properties of HfxZryO2 nanostructures. The combined GGA and GGA + U methods adopted in this work generate a reasonable prediction of the physicochemical properties of o- and m-HfxZryO2, identifying the effects of doping phenomena.
\nPublished in: MDPI Materials
\nDate/Place: \t2022
\nLink to article: https://www.mdpi.com/1996-1944/15/12/4175
\nDOI: 10.3390/ma15124175
"}},"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":"Admin
"}},"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":"the-role-of-zr-on-monoclinic-and-orthorhombic-hfxzryo2-systems-a-first","prev":{"title":"Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study","shortName":"Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study","slug":"phase-properties-of-different-hfo2-polymorphs-a-dft-based-study","description":{"id":"868b3db6-047f-580e-adee-2c3f78414ac1","childMarkdownRemark":{"id":"8177f245-94bc-579c-8274-6c54e11d6789","html":"E. Laudadio, P. Stipa, L. Pierantoni, D. Mencarelli. “Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study”. Crystals, 2022
"}},"body":{"id":"bb995fcb-f3c3-5373-8e22-6ad7236eb0a1","childMarkdownRemark":{"id":"86bcc71a-131b-570f-8b9b-28b38bb51c20","html":"Authors: E. Laudadio, P. Stipa, L. Pierantoni, D. Mencarelli
\nTitle: Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study
\nAbstract: Background: Hafnium Dioxide (HfO2) represents a hopeful material for gate dielectric thin films in the field of semiconductor integrated circuits. For HfO2, several crystal structures are possible, with different properties which can be difficult to describe in detail from an experimental point of view. In this study, a detailed computational approach has been shown to present a complete analysis of four HfO2 polymorphs, outlining the intrinsic properties of each phase on the basis of atomistic displacements. Methods: Density functional theory (DFT) based methods have been used to accurately describe the chemical physical properties of the polymorphs. Corrective Hubbard (U) semi-empirical terms have been added to exchange correlation energy in order to better reproduce the excited-state properties of HfO2 polymorphs. Results: the monoclinic phase resulted in the lowest cohesive energy, while the orthorhombic showed peculiar properties due to its intrinsic ferroelectric behavior. DFT + U methods showed the different responses of the four polymorphs to an applied field, and the orthorhombic phase was the least likely to undergo point defects as oxygen vacancies. Conclusions: The obtained results give a deeper insight into the differences in excited states phenomena in relation to each specific HfO2 polymorph.
\nPublished in: Crystals
\nDate/Place: \t2022
\nLink to article: https://www.mdpi.com/2073-4352/12/1/90
\nDOI: https://doi.org/10.3390/cryst12010090
"}},"author":{"name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"Admin
"}},"email":null,"phone":null,"facebook":null,"twitter":null,"github":null},"publishDate":"May 21st, 2022","tags":null},"next":{"title":"Microwave Detection Using Two-Atom-Thick Self-Switching Diodes Based on Quantum Simulations and Advanced Circuit Models","shortName":"Microwave Detection Using Two-Atom-Thick Self-Switching Diodes Based on Quantum Simulations and Advanced Circuit Models","slug":"microwave-detection-using-two-atom-thick-self-switching-diodes","description":{"id":"82646914-4c50-542b-8c47-3212f95b9bfc","childMarkdownRemark":{"id":"f3e569c7-44c8-545a-aa68-621e905029e3","html":"M. Aldrigo, M. Dragoman, N. Pelagalli, E. Laudadio, L. Zappelli, S. Iordanescu, D. Vasilache, A. Dinescu, L. Pierantoni, P. Stipa, D. Mencarelli. “Design of a 24-GHz dual-polarized rectenna integrated on silicon”. IEEE Transactions on Microwave Theory and Techniques, vol. 70, no. 2, pp. 1132-1145, Feb. 2022
"}},"body":{"id":"3a721524-df0e-5d5d-b3d3-05d0586f1081","childMarkdownRemark":{"id":"3d11540f-b12f-5942-873e-118497f8333b","html":"Authors: M. Aldrigo, M. Dragoman, N. Pelagalli, E. Laudadio, L. Zappelli, S. Iordanescu, D. Vasilache, A. Dinescu, L. Pierantoni, P. Stipa, D. Mencarelli.
\nTitle: Microwave Detection Using Two-Atom-Thick Self-Switching Diodes Based on Quantum Simulations and Advanced Circuit Models
\nAbstract: In this article, a two-atom-thick diode based on 2-D materials is presented for microwave detection. The diode consists of a molybdenum disulfide monolayer/graphene monolayer heterojunction transferred onto a silicon/silicon dioxide substrate and patterned by means of nanolithography techniques to obtain a geometrical self-switching diode. The interaction between the two monolayers gives rise to a double-stage device, which behaves as a back-to-back diode in the [−3, +3] V voltage range, and as a tunnel diode when exceeding +10 V. The heterojunction can be reproduced at the wafer scale, thanks to its CMOS compatibility and ease of fabrication, and it can be used efficiently as a microwave detector up to 10 GHz, with the best performance around the ISM 2.45-GHz band. Starting from advanced quantum simulations to predict the dc behavior of the single heterojunction-based channel, the diode was fabricated and fully characterized experimentally. Lastly, a rigorous equivalent circuit model is provided, which relies on the measured scattering parameters at high frequencies and allows treating the diode embedded into a coplanar waveguide line as a two-port lossy device. This way, the device can be exploited in circuit-based numerical tools for the design of complex microwave front ends.
\nPublished in: IEEE Transactions on Microwave Theory and Techniques, vol. 70, no. 2, pp. 1132-1145
\nDate/Place: \tFeb. 2022
\nDOI: https://ieeexplore.ieee.org/document/9635704
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