Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based Study
Background: Hafnium Dioxide (HfO<sub>2</sub>) represents a hopeful material for gate dielectric thin films in the field of semiconductor integrated circuits. For HfO<sub>2,</sub> several crystal structures are possible, with different properties which can be difficult to desc...
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MDPI AG
2022-01-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/12/1/90 |
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| author | Emiliano Laudadio Pierluigi Stipa Luca Pierantoni Davide Mencarelli |
| author_facet | Emiliano Laudadio Pierluigi Stipa Luca Pierantoni Davide Mencarelli |
| author_sort | Emiliano Laudadio |
| collection | DOAJ |
| description | Background: Hafnium Dioxide (HfO<sub>2</sub>) represents a hopeful material for gate dielectric thin films in the field of semiconductor integrated circuits. For HfO<sub>2,</sub> 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 HfO<sub>2</sub> 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 HfO<sub>2</sub> 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 HfO<sub>2</sub> polymorph. |
| first_indexed | 2024-03-10T01:40:47Z |
| format | Article |
| id | doaj.art-d476935797fd47e7973c009c21494dbf |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T01:40:47Z |
| publishDate | 2022-01-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-d476935797fd47e7973c009c21494dbf2023-11-23T13:25:03ZengMDPI AGCrystals2073-43522022-01-011219010.3390/cryst12010090Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based StudyEmiliano Laudadio0Pierluigi Stipa1Luca Pierantoni2Davide Mencarelli3Department of Materials, Environmental Sciences and Urban Planning, Marche Polytechnic University, 60131 Ancona, ItalyDepartment of Materials, Environmental Sciences and Urban Planning, Marche Polytechnic University, 60131 Ancona, ItalyInformation Engineering Department, Marche Polytechnic University, 60131 Ancona, ItalyInformation Engineering Department, Marche Polytechnic University, 60131 Ancona, ItalyBackground: Hafnium Dioxide (HfO<sub>2</sub>) represents a hopeful material for gate dielectric thin films in the field of semiconductor integrated circuits. For HfO<sub>2,</sub> 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 HfO<sub>2</sub> 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 HfO<sub>2</sub> 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 HfO<sub>2</sub> polymorph.https://www.mdpi.com/2073-4352/12/1/90HfO<sub>2</sub>DFThubbardenergydefects |
| spellingShingle | Emiliano Laudadio Pierluigi Stipa Luca Pierantoni Davide Mencarelli Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based Study Crystals HfO<sub>2</sub> DFT hubbard energy defects |
| title | Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based Study |
| title_full | Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based Study |
| title_fullStr | Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based Study |
| title_full_unstemmed | Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based Study |
| title_short | Phase Properties of Different HfO<sub>2</sub> Polymorphs: A DFT-Based Study |
| title_sort | phase properties of different hfo sub 2 sub polymorphs a dft based study |
| topic | HfO<sub>2</sub> DFT hubbard energy defects |
| url | https://www.mdpi.com/2073-4352/12/1/90 |
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