Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights
Crystalline metal oxides display a large number of physical functionalities such as ferroelectricity, magnetism, superconductivity, and Mott transitions. High quality heterostructures involving metal oxides and workhorse semiconductors such as silicon have the potential to open new directions in ele...
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| Other Authors: | |
| Format: | Article |
| Language: | English |
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Springer US
2016
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| Online Access: | http://hdl.handle.net/1721.1/105397 https://orcid.org/0000-0002-4347-0139 |
| _version_ | 1826192764827598848 |
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| author | Ismail-Beigi, Sohrab Garrity, Kevin F. Kolpak, Alexie M. |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Ismail-Beigi, Sohrab Garrity, Kevin F. Kolpak, Alexie M. |
| author_sort | Ismail-Beigi, Sohrab |
| collection | MIT |
| description | Crystalline metal oxides display a large number of physical functionalities such as ferroelectricity, magnetism, superconductivity, and Mott transitions. High quality heterostructures involving metal oxides and workhorse semiconductors such as silicon have the potential to open new directions in electronic device design that harness these degrees of freedom for computation or information storage. This review describes how first-principles theoretical modeling has informed current understanding of the growth mechanisms and resulting interfacial structures of crystalline, coherent, and epitaxial metal oxide thin films on semiconductors. Two overarching themes in this general area are addressed. First, the initial steps of oxide growth involve careful preparation of the semiconductor surface to guard against amorphous oxide formation and to create an ordered template for epitaxy. The methods by which this is achieved are reviewed, and possibilities for improving present processes to enable the epitaxial growth of a wider set of oxides are discussed. Second, once a heterointerface is created, the precise interfacial chemical composition and atomic structure is difficult to determine unambiguously from experiment or theory alone. The current understanding of the structure and properties of complex oxide/semiconductor heterostructures is reviewed, and the main challenges to prediction—namely, (i) are these heterostructures in thermodynamic equilibrium or kinetically trapped, and (ii) how do the interfaces modify or couple to the degrees of freedom in the oxide?—are explored in detail for two metal oxide thin films on silicon. Finally, an outlook of where theoretical efforts in this field may be headed in the near future is provided. |
| first_indexed | 2024-09-23T09:28:51Z |
| format | Article |
| id | mit-1721.1/105397 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T09:28:51Z |
| publishDate | 2016 |
| publisher | Springer US |
| record_format | dspace |
| spelling | mit-1721.1/1053972022-09-26T11:40:58Z Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights Ismail-Beigi, Sohrab Garrity, Kevin F. Kolpak, Alexie M. Massachusetts Institute of Technology. Department of Materials Science and Engineering Kolpak, Alexie M. Crystalline metal oxides display a large number of physical functionalities such as ferroelectricity, magnetism, superconductivity, and Mott transitions. High quality heterostructures involving metal oxides and workhorse semiconductors such as silicon have the potential to open new directions in electronic device design that harness these degrees of freedom for computation or information storage. This review describes how first-principles theoretical modeling has informed current understanding of the growth mechanisms and resulting interfacial structures of crystalline, coherent, and epitaxial metal oxide thin films on semiconductors. Two overarching themes in this general area are addressed. First, the initial steps of oxide growth involve careful preparation of the semiconductor surface to guard against amorphous oxide formation and to create an ordered template for epitaxy. The methods by which this is achieved are reviewed, and possibilities for improving present processes to enable the epitaxial growth of a wider set of oxides are discussed. Second, once a heterointerface is created, the precise interfacial chemical composition and atomic structure is difficult to determine unambiguously from experiment or theory alone. The current understanding of the structure and properties of complex oxide/semiconductor heterostructures is reviewed, and the main challenges to prediction—namely, (i) are these heterostructures in thermodynamic equilibrium or kinetically trapped, and (ii) how do the interfaces modify or couple to the degrees of freedom in the oxide?—are explored in detail for two metal oxide thin films on silicon. Finally, an outlook of where theoretical efforts in this field may be headed in the near future is provided. National Science Foundation (U.S.). Materials Research Science and Engineering Centers (Program) (Grant DMR-1119826) National Science Foundation (U.S.). (Yale University. Biomedical High Performance Computing Center. Grant CNS 08-21132) 2016-11-22T15:11:16Z 2016-11-22T15:11:16Z 2012-05 2012-01 2016-08-18T15:42:37Z Article http://purl.org/eprint/type/JournalArticle 0022-2461 1573-4803 http://hdl.handle.net/1721.1/105397 Garrity, Kevin F., Alexie M. Kolpak, and Sohrab Ismail-Beigi. “Growth and Interfacial Properties of Epitaxial Oxides on Semiconductors: Ab Initio Insights.” Journal of Materials Science 47.21 (2012): 7417–7438. https://orcid.org/0000-0002-4347-0139 en http://dx.doi.org/10.1007/s10853-012-6425-z Journal of Materials Science Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ Springer Science+Business Media, LLC application/pdf Springer US Springer US |
| spellingShingle | Ismail-Beigi, Sohrab Garrity, Kevin F. Kolpak, Alexie M. Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights |
| title | Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights |
| title_full | Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights |
| title_fullStr | Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights |
| title_full_unstemmed | Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights |
| title_short | Growth and interfacial properties of epitaxial oxides on semiconductors: ab initio insights |
| title_sort | growth and interfacial properties of epitaxial oxides on semiconductors ab initio insights |
| url | http://hdl.handle.net/1721.1/105397 https://orcid.org/0000-0002-4347-0139 |
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