First principle study of Pb/Si(111) interface
Work function and surface energy per unit area were calculated in the framework of density functional theory (DFT) with Linearized A ug mented Plane Wave Plus Local Orbital method in full potential for a clean symmetric slab of silicon containing two (top and bottom) surfaces. The surfaces were theo...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2007-09-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-112&slc_lang=en&sid=1 |
| _version_ | 1818057474018639872 |
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| author | M. Rafiee S. Jalali Asadabadi |
| author_facet | M. Rafiee S. Jalali Asadabadi |
| author_sort | M. Rafiee |
| collection | DOAJ |
| description | Work function and surface energy per unit area were calculated in the framework of density functional theory (DFT) with Linearized A ug mented Plane Wave Plus Local Orbital method in full potential for a clean symmetric slab of silicon containing two (top and bottom) surfaces. The surfaces were theoretically modeled using supercell technique by stacking a variety of silicon layers along (111) crystallographic direction. In order to make the slab symmetric , two equivalent amounts of vacuums were added on the top and bottom of the Si(111) surfaces. In order to simulate the interface between lead and silicon, thin films of Pb were deposited on the prepared Si(111) surfaces. The calculations were performed in the absence and presence of spin-orbit coupling (SO) for the three phases of top site, T1, and fcc, T4, as well as hcp, H3. Our calculated total energies in agreement with experimental measurements show that the T1 phase, for which Pb atom is located along the Si atom of the first silicon layer, is the most stable phase. For the interface of Pb/Si(111) work function and energy formation were then calculated obtaining the most stable top site phase into account. The Si-Pb bond in the interface has been determined to be sigma. |
| first_indexed | 2024-12-10T12:45:18Z |
| format | Article |
| id | doaj.art-3d1fc7cb56294460b2315f8807aa06b3 |
| institution | Directory Open Access Journal |
| issn | 1682-6957 |
| language | English |
| last_indexed | 2024-12-10T12:45:18Z |
| publishDate | 2007-09-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-3d1fc7cb56294460b2315f8807aa06b32022-12-22T01:48:25ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572007-09-0173171179First principle study of Pb/Si(111) interfaceM. RafieeS. Jalali AsadabadiWork function and surface energy per unit area were calculated in the framework of density functional theory (DFT) with Linearized A ug mented Plane Wave Plus Local Orbital method in full potential for a clean symmetric slab of silicon containing two (top and bottom) surfaces. The surfaces were theoretically modeled using supercell technique by stacking a variety of silicon layers along (111) crystallographic direction. In order to make the slab symmetric , two equivalent amounts of vacuums were added on the top and bottom of the Si(111) surfaces. In order to simulate the interface between lead and silicon, thin films of Pb were deposited on the prepared Si(111) surfaces. The calculations were performed in the absence and presence of spin-orbit coupling (SO) for the three phases of top site, T1, and fcc, T4, as well as hcp, H3. Our calculated total energies in agreement with experimental measurements show that the T1 phase, for which Pb atom is located along the Si atom of the first silicon layer, is the most stable phase. For the interface of Pb/Si(111) work function and energy formation were then calculated obtaining the most stable top site phase into account. The Si-Pb bond in the interface has been determined to be sigma.http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-112&slc_lang=en&sid=1LAPW+LOwork functionsurface energy |
| spellingShingle | M. Rafiee S. Jalali Asadabadi First principle study of Pb/Si(111) interface Iranian Journal of Physics Research LAPW+LO work function surface energy |
| title | First principle study of Pb/Si(111) interface |
| title_full | First principle study of Pb/Si(111) interface |
| title_fullStr | First principle study of Pb/Si(111) interface |
| title_full_unstemmed | First principle study of Pb/Si(111) interface |
| title_short | First principle study of Pb/Si(111) interface |
| title_sort | first principle study of pb si 111 interface |
| topic | LAPW+LO work function surface energy |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-112&slc_lang=en&sid=1 |
| work_keys_str_mv | AT mrafiee firstprinciplestudyofpbsi111interface AT sjalaliasadabadi firstprinciplestudyofpbsi111interface |