Atomic structure of the Te/Si(100) (2x1) surface

F. Wiame; Jacques A. Dumont; R. Sporken; M. Verstraete; X. Gonze

doi:10.1103/PhysRevB.72.033302

Atomic structure of the Te/Si(100) (2x1) surface

F. Wiame^*
, Jacques A. Dumont
, R. Sporken
, M. Verstraete
, X. Gonze

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

We investigated the atomic structure of the Te/Si(100) (2x1) surface using the density functional theory. A new model of reconstruction for this surface, based on a two-layers scheme, is proposed. In this model, Te atoms are situated in twofold bridge sites in the first two layers. Small shifts of Te atoms, with respect to the perfect bridge positions, are noticed in one of the two layers and probably give rise to a slightly disordered surface. This model is in agreement with all the experimental data available and in particular with the experimentally observed Te coverage of one monolayer. Comparison between total energies obtained for this surface and the Te/Si(100) (1x1) surface shows a better stability for the (2x1) in agreement with what has been reported in the literature.

Original language	English
Article number	033302
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	72
Issue number	3
DOIs	https://doi.org/10.1103/PhysRevB.72.033302
Publication status	Published - 15 Jul 2005
Externally published	Yes

Access to Document

10.1103/PhysRevB.72.033302

Cite this

@article{87bd081e3e224b96b30d6f4d3c5a1131,

title = "Atomic structure of the Te/Si(100) (2x1) surface",

abstract = "We investigated the atomic structure of the Te/Si(100) (2x1) surface using the density functional theory. A new model of reconstruction for this surface, based on a two-layers scheme, is proposed. In this model, Te atoms are situated in twofold bridge sites in the first two layers. Small shifts of Te atoms, with respect to the perfect bridge positions, are noticed in one of the two layers and probably give rise to a slightly disordered surface. This model is in agreement with all the experimental data available and in particular with the experimentally observed Te coverage of one monolayer. Comparison between total energies obtained for this surface and the Te/Si(100) (1x1) surface shows a better stability for the (2x1) in agreement with what has been reported in the literature.",

author = "F. Wiame and Dumont, \{Jacques A.\} and R. Sporken and M. Verstraete and X. Gonze",

year = "2005",

month = jul,

day = "15",

doi = "10.1103/PhysRevB.72.033302",

language = "English",

volume = "72",

journal = "Physical Review B - Condensed Matter and Materials Physics",

issn = "1098-0121",

publisher = "American Physical Society",

number = "3",

}

TY - JOUR

T1 - Atomic structure of the Te/Si(100) (2x1) surface

AU - Wiame, F.

AU - Dumont, Jacques A.

AU - Sporken, R.

AU - Verstraete, M.

AU - Gonze, X.

PY - 2005/7/15

Y1 - 2005/7/15

N2 - We investigated the atomic structure of the Te/Si(100) (2x1) surface using the density functional theory. A new model of reconstruction for this surface, based on a two-layers scheme, is proposed. In this model, Te atoms are situated in twofold bridge sites in the first two layers. Small shifts of Te atoms, with respect to the perfect bridge positions, are noticed in one of the two layers and probably give rise to a slightly disordered surface. This model is in agreement with all the experimental data available and in particular with the experimentally observed Te coverage of one monolayer. Comparison between total energies obtained for this surface and the Te/Si(100) (1x1) surface shows a better stability for the (2x1) in agreement with what has been reported in the literature.

AB - We investigated the atomic structure of the Te/Si(100) (2x1) surface using the density functional theory. A new model of reconstruction for this surface, based on a two-layers scheme, is proposed. In this model, Te atoms are situated in twofold bridge sites in the first two layers. Small shifts of Te atoms, with respect to the perfect bridge positions, are noticed in one of the two layers and probably give rise to a slightly disordered surface. This model is in agreement with all the experimental data available and in particular with the experimentally observed Te coverage of one monolayer. Comparison between total energies obtained for this surface and the Te/Si(100) (1x1) surface shows a better stability for the (2x1) in agreement with what has been reported in the literature.

UR - https://www.scopus.com/pages/publications/33749233448

U2 - 10.1103/PhysRevB.72.033302

DO - 10.1103/PhysRevB.72.033302

M3 - Article

AN - SCOPUS:33749233448

SN - 1098-0121

VL - 72

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 3

M1 - 033302

ER -

Atomic structure of the Te/Si(100) (2x1) surface

Abstract

Access to Document

Other files and links

Fingerprint

Cite this