Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers
We present a first-principles fully-relativistic study of surface and interface states in the <i>n</i> one monolayer (ML) Au/Pt(111) heterostructures. The modification of an unoccupied <inline-formula> <math display="inline"> <semantics> <mrow> <mi>...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2018-12-01
|
| Series: | Materials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1996-1944/11/12/2569 |
| _version_ | 1811317209816891392 |
|---|---|
| author | Igor V. Silkin Yury M. Koroteev Vyacheslav M. Silkin Evgueni V. Chulkov |
| author_facet | Igor V. Silkin Yury M. Koroteev Vyacheslav M. Silkin Evgueni V. Chulkov |
| author_sort | Igor V. Silkin |
| collection | DOAJ |
| description | We present a first-principles fully-relativistic study of surface and interface states in the <i>n</i> one monolayer (ML) Au/Pt(111) heterostructures. The modification of an unoccupied <inline-formula> <math display="inline"> <semantics> <mrow> <mi>s</mi> <mo>−</mo> <mi>p</mi> </mrow> </semantics> </math> </inline-formula>-type surface state existing on a Pt(111) surface at the surface Brillouin zone center upon deposition of a few atomic Au layers is investigated. In particular, we find that the transformation process of such a surface state upon variation of the Au adlayer thickness crucially depends on the nature of the relevant quantum state in the adsorbate. When the Au adlayer consists of one or two monolayers and this relevant state has energy above the Pt(111) surface state position, the latter shifts downward upon approaching the Au adlayer. As a result, in the 1 ML Au/Pt(111) and 2 ML Au/Pt(111) heterostructures at the equilibrium adlayer position, the Pt-derived surface state experiences strong hybridization with the bulk electronic states and becomes a strong occupied resonance. In contrast, when the number <i>n</i> of atomic layers in the Au films increases to three or more, the Pt(111) surface state shifts upward upon reduction of the distance between the Pt(111) surface and the Au adlayer. At equilibrium, the Pt-derived surface state transforms into an unoccupied quantum-well state of the Au adlayer. This change is explained by the fact that the relevant electronic state in free-standing Au films with <inline-formula> <math display="inline"> <semantics> <mrow> <mi>n</mi> <mo>≥</mo> <mn>3</mn> </mrow> </semantics> </math> </inline-formula> has lower energy in comparison to the Pt(111) surface state. |
| first_indexed | 2024-04-13T12:02:42Z |
| format | Article |
| id | doaj.art-82d028d287db439ab52a5c21b94b42ad |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-04-13T12:02:42Z |
| publishDate | 2018-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-82d028d287db439ab52a5c21b94b42ad2022-12-22T02:47:43ZengMDPI AGMaterials1996-19442018-12-011112256910.3390/ma11122569ma11122569Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin LayersIgor V. Silkin0Yury M. Koroteev1Vyacheslav M. Silkin2Evgueni V. Chulkov3Department of Physics, Tomsk State University, Tomsk 634050, RussiaDepartment of Physics, Tomsk State University, Tomsk 634050, RussiaDepartment of Material Physics, University of the Basque Country, 20080 San Sebastián/Donostia, Basque Country, SpainDepartment of Material Physics, University of the Basque Country, 20080 San Sebastián/Donostia, Basque Country, SpainWe present a first-principles fully-relativistic study of surface and interface states in the <i>n</i> one monolayer (ML) Au/Pt(111) heterostructures. The modification of an unoccupied <inline-formula> <math display="inline"> <semantics> <mrow> <mi>s</mi> <mo>−</mo> <mi>p</mi> </mrow> </semantics> </math> </inline-formula>-type surface state existing on a Pt(111) surface at the surface Brillouin zone center upon deposition of a few atomic Au layers is investigated. In particular, we find that the transformation process of such a surface state upon variation of the Au adlayer thickness crucially depends on the nature of the relevant quantum state in the adsorbate. When the Au adlayer consists of one or two monolayers and this relevant state has energy above the Pt(111) surface state position, the latter shifts downward upon approaching the Au adlayer. As a result, in the 1 ML Au/Pt(111) and 2 ML Au/Pt(111) heterostructures at the equilibrium adlayer position, the Pt-derived surface state experiences strong hybridization with the bulk electronic states and becomes a strong occupied resonance. In contrast, when the number <i>n</i> of atomic layers in the Au films increases to three or more, the Pt(111) surface state shifts upward upon reduction of the distance between the Pt(111) surface and the Au adlayer. At equilibrium, the Pt-derived surface state transforms into an unoccupied quantum-well state of the Au adlayer. This change is explained by the fact that the relevant electronic state in free-standing Au films with <inline-formula> <math display="inline"> <semantics> <mrow> <mi>n</mi> <mo>≥</mo> <mn>3</mn> </mrow> </semantics> </math> </inline-formula> has lower energy in comparison to the Pt(111) surface state.https://www.mdpi.com/1996-1944/11/12/2569platinumgoldadlayersdensity functional calculationselectronic surface statesquantum-well statesspin-orbit splitting |
| spellingShingle | Igor V. Silkin Yury M. Koroteev Vyacheslav M. Silkin Evgueni V. Chulkov Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers Materials platinum gold adlayers density functional calculations electronic surface states quantum-well states spin-orbit splitting |
| title | Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers |
| title_full | Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers |
| title_fullStr | Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers |
| title_full_unstemmed | Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers |
| title_short | Modification of a Shockley-Type Surface State on Pt(111) upon Deposition of Gold Thin Layers |
| title_sort | modification of a shockley type surface state on pt 111 upon deposition of gold thin layers |
| topic | platinum gold adlayers density functional calculations electronic surface states quantum-well states spin-orbit splitting |
| url | https://www.mdpi.com/1996-1944/11/12/2569 |
| work_keys_str_mv | AT igorvsilkin modificationofashockleytypesurfacestateonpt111upondepositionofgoldthinlayers AT yurymkoroteev modificationofashockleytypesurfacestateonpt111upondepositionofgoldthinlayers AT vyacheslavmsilkin modificationofashockleytypesurfacestateonpt111upondepositionofgoldthinlayers AT evguenivchulkov modificationofashockleytypesurfacestateonpt111upondepositionofgoldthinlayers |