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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

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Authors: E. Laudadio, P. Stipa, L. Pierantoni, D. Mencarelli

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Title: Phase Properties of Different HfO2 Polymorphs: A DFT-Based Study

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Abstract: 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.

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Published in: Crystals

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Date/Place: \t2022

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Link to article: https://www.mdpi.com/2073-4352/12/1/90

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DOI: https://doi.org/10.3390/cryst12010090

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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":"phase-properties-of-different-hfo2-polymorphs-a-dft-based-study","prev":{"title":"The Effect of Y Doping on Monoclinic, Orthorhombic, and Cubic Polymorphs of HfO2: A First Principles Study","shortName":"The Effect of Y Doping on Monoclinic, Orthorhombic, and Cubic Polymorphs of HfO2: A First Principles Study","slug":"the-effect-of-y-doping-on-monoclinic-orthorhombic-and-cubic-polymorphs-of","description":{"id":"63f691aa-74b7-5431-bb5e-efa0e83b96b5","childMarkdownRemark":{"id":"5b1f75d7-10d7-59c8-a984-229b1996264c","html":"

E. Pavoni, E. Mohebbi, D. Mencarelli, P. Stipa, E. Laudadio, and L. Pierantoni. “The Effect of Y Doping on Monoclinic, Orthorhombic, and Cubic Polymorphs of HfO2: A First Principles Study”. Nanomaterials 12, no. 23: 4324, 2022

"}},"body":{"id":"f1009ddb-cf25-51f7-915d-7b70360ee81d","childMarkdownRemark":{"id":"a873514c-6456-5c7f-8293-7d06d34767f6","html":"

Authors: E. Pavoni, E. Mohebbi, D. Mencarelli, P. Stipa, E. Laudadio, and L. Pierantoni.

\n

Title: The Effect of Y Doping on Monoclinic, Orthorhombic, and Cubic Polymorphs of HfO2: A First Principles Study

\n

Abstract: 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.

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Published in: Nanomaterials 12, no. 23: 4324

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Date/Place: \t2022

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Link to article: https://www.mdpi.com/2079-4991/12/23/4324

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DOI: https://doi.org/10.3390/nano12234324

"}},"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":"The Role of Zr on Monoclinic and Orthorhombic HfxZryO2 Systems: A First-Principles Study ","shortName":"The Role of Zr on Monoclinic and Orthorhombic HfxZryO2 Systems: A First-Principles Study ","slug":"the-role-of-zr-on-monoclinic-and-orthorhombic-hfxzryo2-systems-a-first","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

"}},"body":{"id":"3ebb792a-dcff-54c2-8df3-f06527b48f88","childMarkdownRemark":{"id":"50bc965a-ee1a-5c2f-86c6-5dd55d4ea8f2","html":"

Authors: E. Pavoni, E. Mohebbi, P. Stipa, D. Mencarelli, L. Pierantoni, and E. Laudadio.

\n

Title: The Role of Zr on Monoclinic and Orthorhombic HfxZryO2 Systems: A First-Principles Study

\n

Abstract: 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.

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Published in: MDPI Materials

\n

Date/Place: \t2022

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Link to article: https://www.mdpi.com/1996-1944/15/12/4175

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DOI: 10.3390/ma15124175

"}},"author":{"name":"Admin","title":"Admin","company":"Nano-EH","shortBio":{"id":"f54a09fc-3ed1-5644-adea-83b5fe2c8f8a","childMarkdownRemark":{"id":"83f8d273-3b5d-54bc-b2d5-4d3d91953f6b","html":"

Admin

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