Structural modification of thin Bi(1 1 1) films by passivation and native oxide model
The structure of thin terminated Bi(1 1 1) films of approximately 1nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the films completely. For thicker films, the effect is limited to th...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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American Physical Society
2019
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| Online Access: | https://eprints.nottingham.ac.uk/57109/ |
| _version_ | 1848799434060595200 |
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| author | König, Christian Fahy, Stephen Greer, James C. |
| author_facet | König, Christian Fahy, Stephen Greer, James C. |
| author_sort | König, Christian |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | The structure of thin terminated Bi(1 1 1) films of approximately 1nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the films completely. For thicker films, the effect is limited to the surface only. Based on these observations, we further present a simple model structure for the native oxide and chemically similar oxides, which form a protective capping layer, leaving the orientation of the films unchanged. The advantages of this energetically favorable layered termination are discussed in the context of the films' technological exploitation in nanoelectronic devices. |
| first_indexed | 2025-11-14T20:35:36Z |
| format | Article |
| id | nottingham-57109 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-14T20:35:36Z |
| publishDate | 2019 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-571092019-07-22T08:54:15Z https://eprints.nottingham.ac.uk/57109/ Structural modification of thin Bi(1 1 1) films by passivation and native oxide model König, Christian Fahy, Stephen Greer, James C. The structure of thin terminated Bi(1 1 1) films of approximately 1nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the films completely. For thicker films, the effect is limited to the surface only. Based on these observations, we further present a simple model structure for the native oxide and chemically similar oxides, which form a protective capping layer, leaving the orientation of the films unchanged. The advantages of this energetically favorable layered termination are discussed in the context of the films' technological exploitation in nanoelectronic devices. American Physical Society 2019-06-10 Article PeerReviewed application/pdf en cc_by https://eprints.nottingham.ac.uk/57109/1/Structural%20modification%20of%20thin%20Bi%281%201%201%29%20films%20by%20passivation%20and%20native%20oxide%20model.pdf König, Christian, Fahy, Stephen and Greer, James C. (2019) Structural modification of thin Bi(1 1 1) films by passivation and native oxide model. Physical Review Materials, 3 (6). ISSN 2475-9953 http://dx.doi.org/10.1103/PhysRevMaterials.3.065002 doi:10.1103/PhysRevMaterials.3.065002 doi:10.1103/PhysRevMaterials.3.065002 |
| spellingShingle | König, Christian Fahy, Stephen Greer, James C. Structural modification of thin Bi(1 1 1) films by passivation and native oxide model |
| title | Structural modification of thin Bi(1 1 1) films by passivation and native oxide model |
| title_full | Structural modification of thin Bi(1 1 1) films by passivation and native oxide model |
| title_fullStr | Structural modification of thin Bi(1 1 1) films by passivation and native oxide model |
| title_full_unstemmed | Structural modification of thin Bi(1 1 1) films by passivation and native oxide model |
| title_short | Structural modification of thin Bi(1 1 1) films by passivation and native oxide model |
| title_sort | structural modification of thin bi(1 1 1) films by passivation and native oxide model |
| url | https://eprints.nottingham.ac.uk/57109/ https://eprints.nottingham.ac.uk/57109/ https://eprints.nottingham.ac.uk/57109/ |