Atomic and electronic structure of the Si(331)-(12 × 1) surface

Ruslan Zhachuk, José Coutinho, K. Palotás

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12 × 1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure proposed by Zhachuk and Teys [Phys. Rev. B 95, 041412(R) (2017)], we develop significant improvements to the atomic model and localized basis set which are critical for the correct description of the observed bias dependence of scanning tunneling microscopy (STM) images. The size mismatch between the Si pentamers from the surface model and those seen by STM is explained within the context of the Tersoff-Hamann model. The energy barriers that separate different Si(331) buckled configurations were estimated, showing that the surface structure is prone to dynamic buckling at room temperature. It is found that empty electronic states on Si(331) are essentially localized on the pentamers with interstitials and under-coordinated Si sp2-like atoms between them, while filled electronic states are localized on under-coordinated Si sp3-like atoms and dimers on trenches. The calculated electronic density of states exhibits two broad peaks in the fundamental bandgap of Si: one near the valence band top and the other near the conduction band bottom. The resulting surface bandgap of 0.58 eV is in an excellent agreement with spectroscopy studies.

Original languageEnglish
Article number204702
JournalJournal of Chemical Physics
Volume149
Issue number20
DOIs
Publication statusPublished - Nov 28 2018

Fingerprint

Crystal atomic structure
atomic structure
Electronic structure
Electronic states
Scanning tunneling microscopy
electronic structure
Surface structure
Energy gap
Atoms
Electronic density of states
Energy barriers
scanning tunneling microscopy
Valence bands
Conduction bands
Dimers
Buckling
electronics
Spectroscopy
buckling
atoms

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Atomic and electronic structure of the Si(331)-(12 × 1) surface. / Zhachuk, Ruslan; Coutinho, José; Palotás, K.

In: Journal of Chemical Physics, Vol. 149, No. 20, 204702, 28.11.2018.

Research output: Contribution to journalArticle

@article{8d7c9e75fa0f41b9a54d832578cc182a,
title = "Atomic and electronic structure of the Si(331)-(12 × 1) surface",
abstract = "We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12 × 1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure proposed by Zhachuk and Teys [Phys. Rev. B 95, 041412(R) (2017)], we develop significant improvements to the atomic model and localized basis set which are critical for the correct description of the observed bias dependence of scanning tunneling microscopy (STM) images. The size mismatch between the Si pentamers from the surface model and those seen by STM is explained within the context of the Tersoff-Hamann model. The energy barriers that separate different Si(331) buckled configurations were estimated, showing that the surface structure is prone to dynamic buckling at room temperature. It is found that empty electronic states on Si(331) are essentially localized on the pentamers with interstitials and under-coordinated Si sp2-like atoms between them, while filled electronic states are localized on under-coordinated Si sp3-like atoms and dimers on trenches. The calculated electronic density of states exhibits two broad peaks in the fundamental bandgap of Si: one near the valence band top and the other near the conduction band bottom. The resulting surface bandgap of 0.58 eV is in an excellent agreement with spectroscopy studies.",
author = "Ruslan Zhachuk and Jos{\'e} Coutinho and K. Palot{\'a}s",
year = "2018",
month = "11",
day = "28",
doi = "10.1063/1.5048064",
language = "English",
volume = "149",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "20",

}

TY - JOUR

T1 - Atomic and electronic structure of the Si(331)-(12 × 1) surface

AU - Zhachuk, Ruslan

AU - Coutinho, José

AU - Palotás, K.

PY - 2018/11/28

Y1 - 2018/11/28

N2 - We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12 × 1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure proposed by Zhachuk and Teys [Phys. Rev. B 95, 041412(R) (2017)], we develop significant improvements to the atomic model and localized basis set which are critical for the correct description of the observed bias dependence of scanning tunneling microscopy (STM) images. The size mismatch between the Si pentamers from the surface model and those seen by STM is explained within the context of the Tersoff-Hamann model. The energy barriers that separate different Si(331) buckled configurations were estimated, showing that the surface structure is prone to dynamic buckling at room temperature. It is found that empty electronic states on Si(331) are essentially localized on the pentamers with interstitials and under-coordinated Si sp2-like atoms between them, while filled electronic states are localized on under-coordinated Si sp3-like atoms and dimers on trenches. The calculated electronic density of states exhibits two broad peaks in the fundamental bandgap of Si: one near the valence band top and the other near the conduction band bottom. The resulting surface bandgap of 0.58 eV is in an excellent agreement with spectroscopy studies.

AB - We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12 × 1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure proposed by Zhachuk and Teys [Phys. Rev. B 95, 041412(R) (2017)], we develop significant improvements to the atomic model and localized basis set which are critical for the correct description of the observed bias dependence of scanning tunneling microscopy (STM) images. The size mismatch between the Si pentamers from the surface model and those seen by STM is explained within the context of the Tersoff-Hamann model. The energy barriers that separate different Si(331) buckled configurations were estimated, showing that the surface structure is prone to dynamic buckling at room temperature. It is found that empty electronic states on Si(331) are essentially localized on the pentamers with interstitials and under-coordinated Si sp2-like atoms between them, while filled electronic states are localized on under-coordinated Si sp3-like atoms and dimers on trenches. The calculated electronic density of states exhibits two broad peaks in the fundamental bandgap of Si: one near the valence band top and the other near the conduction band bottom. The resulting surface bandgap of 0.58 eV is in an excellent agreement with spectroscopy studies.

UR - http://www.scopus.com/inward/record.url?scp=85057553875&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85057553875&partnerID=8YFLogxK

U2 - 10.1063/1.5048064

DO - 10.1063/1.5048064

M3 - Article

C2 - 30501252

AN - SCOPUS:85057553875

VL - 149

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 20

M1 - 204702

ER -