From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer Modeling
Epitaxial graphene grown by thermal Si decomposition of Silicon Carbide appears in different morphological variants, depending on the production conditions: the strongly rugged buffer layer, retaining a considerable amount of sp3 hybridized buffer layer, the softly corrugated graphene monolayer and...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2019-08-01
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| Series: | Frontiers in Materials |
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| Online Access: | https://www.frontiersin.org/article/10.3389/fmats.2019.00198/full |
| _version_ | 1811220511275876352 |
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| author | Luca Bellucci Luca Bellucci Tommaso Cavallucci Tommaso Cavallucci Valentina Tozzini Valentina Tozzini |
| author_facet | Luca Bellucci Luca Bellucci Tommaso Cavallucci Tommaso Cavallucci Valentina Tozzini Valentina Tozzini |
| author_sort | Luca Bellucci |
| collection | DOAJ |
| description | Epitaxial graphene grown by thermal Si decomposition of Silicon Carbide appears in different morphological variants, depending on the production conditions: the strongly rugged buffer layer, retaining a considerable amount of sp3 hybridized buffer layer, the softly corrugated graphene monolayer and the rather flat quasi free standing monolayer with sparse small pits pinned to localized electronic states. Therefore, graphene on SiC is not a single material, but a set of materials with different morphologies depending on the environmental conditions during the synthesis. In all cases the distortion from the ideal flat structure seem to follow to some extent specific symmetries, which appear to preserve some memory of the interaction with the SiC bulk, even in the cases in which the sheet is substantially decoupled from it. Defects bear interesting properties, e.g., localized hot spots of reactivity and localized electronic states with specific energy depending on their nature and morphology, while their possible symmetric location is an added value for applications. Therefore, being capable of controlling the morphology, concentration, symmetry and location of the defects would allow tailoring this material for specific applications. Based on ab initio calculations and simulations, we first describe in detail the morphology of the different systems, and subsequently, we formulate hypotheses on the relationship between morphology and the formation process. We finally suggest future simulation studies capable of revealing the still unclear steps. These should give indication on how to tune the environmental conditions to control the final morphology of the sample and specifically design this material. |
| first_indexed | 2024-04-12T07:43:09Z |
| format | Article |
| id | doaj.art-2855268048e44d089b58e8f92ee649ae |
| institution | Directory Open Access Journal |
| issn | 2296-8016 |
| language | English |
| last_indexed | 2024-04-12T07:43:09Z |
| publishDate | 2019-08-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Materials |
| spelling | doaj.art-2855268048e44d089b58e8f92ee649ae2022-12-22T03:41:46ZengFrontiers Media S.A.Frontiers in Materials2296-80162019-08-01610.3389/fmats.2019.00198457776From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer ModelingLuca Bellucci0Luca Bellucci1Tommaso Cavallucci2Tommaso Cavallucci3Valentina Tozzini4Valentina Tozzini5Istituto Nanoscienze, Consiglio Nazionale delle Ricerche (CNR), Pisa, ItalyNEST Laboratory, Scuola Normale Superiore, Pisa, ItalyIstituto Nanoscienze, Consiglio Nazionale delle Ricerche (CNR), Pisa, ItalyNEST Laboratory, Scuola Normale Superiore, Pisa, ItalyIstituto Nanoscienze, Consiglio Nazionale delle Ricerche (CNR), Pisa, ItalyNEST Laboratory, Scuola Normale Superiore, Pisa, ItalyEpitaxial graphene grown by thermal Si decomposition of Silicon Carbide appears in different morphological variants, depending on the production conditions: the strongly rugged buffer layer, retaining a considerable amount of sp3 hybridized buffer layer, the softly corrugated graphene monolayer and the rather flat quasi free standing monolayer with sparse small pits pinned to localized electronic states. Therefore, graphene on SiC is not a single material, but a set of materials with different morphologies depending on the environmental conditions during the synthesis. In all cases the distortion from the ideal flat structure seem to follow to some extent specific symmetries, which appear to preserve some memory of the interaction with the SiC bulk, even in the cases in which the sheet is substantially decoupled from it. Defects bear interesting properties, e.g., localized hot spots of reactivity and localized electronic states with specific energy depending on their nature and morphology, while their possible symmetric location is an added value for applications. Therefore, being capable of controlling the morphology, concentration, symmetry and location of the defects would allow tailoring this material for specific applications. Based on ab initio calculations and simulations, we first describe in detail the morphology of the different systems, and subsequently, we formulate hypotheses on the relationship between morphology and the formation process. We finally suggest future simulation studies capable of revealing the still unclear steps. These should give indication on how to tune the environmental conditions to control the final morphology of the sample and specifically design this material.https://www.frontiersin.org/article/10.3389/fmats.2019.00198/fullgraphenethermal decomposition of silicon carbidedensity functional theorymolecular dynamicsmulti-scale modeling |
| spellingShingle | Luca Bellucci Luca Bellucci Tommaso Cavallucci Tommaso Cavallucci Valentina Tozzini Valentina Tozzini From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer Modeling Frontiers in Materials graphene thermal decomposition of silicon carbide density functional theory molecular dynamics multi-scale modeling |
| title | From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer Modeling |
| title_full | From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer Modeling |
| title_fullStr | From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer Modeling |
| title_full_unstemmed | From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer Modeling |
| title_short | From the Buffer Layer to Graphene on Silicon Carbide: Exploring Morphologies by Computer Modeling |
| title_sort | from the buffer layer to graphene on silicon carbide exploring morphologies by computer modeling |
| topic | graphene thermal decomposition of silicon carbide density functional theory molecular dynamics multi-scale modeling |
| url | https://www.frontiersin.org/article/10.3389/fmats.2019.00198/full |
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