Vacancy charging on Si(111)-"1 × 1" investigated by density functional theory

Kapil Dev; E. G. Seebauer

doi:10.1016/j.susc.2004.09.031

Vacancy charging on Si(111)-"1 × 1" investigated by density functional theory

Kapil Dev, E. G. Seebauer

Chemical and Biomolecular Engineering

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

Abstract

The structure and energetics of charged vacancies on Si(111)-"1 × 1" are investigated using density functional theory calculations supplemented by estimates of ionization entropy. The calculations predict multiple possible charge states for surface vacancy. The neutral state of the vacancy dominates up to 1200 K, but the -1 state dominates above this temperature on real Si(111) surfaces for which the Fermi level lies near the middle of the band gap.

Original language	English (US)
Pages (from-to)	483-489
Number of pages	7
Journal	Surface Science
Volume	572
Issue number	2-3
DOIs	https://doi.org/10.1016/j.susc.2004.09.031
State	Published - Nov 20 2004

Keywords

Adatoms
Density functional calculations
Silicon
Single crystal surfaces
Surface defects
Surface diffusion

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Online availability

10.1016/j.susc.2004.09.031

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title = "Vacancy charging on Si(111)-{"}1 × 1{"} investigated by density functional theory",

abstract = "The structure and energetics of charged vacancies on Si(111)-{"}1 × 1{"} are investigated using density functional theory calculations supplemented by estimates of ionization entropy. The calculations predict multiple possible charge states for surface vacancy. The neutral state of the vacancy dominates up to 1200 K, but the -1 state dominates above this temperature on real Si(111) surfaces for which the Fermi level lies near the middle of the band gap.",

keywords = "Adatoms, Density functional calculations, Silicon, Single crystal surfaces, Surface defects, Surface diffusion",

author = "Kapil Dev and Seebauer, {E. G.}",

note = "Funding Information: This work was partially supported by NSF (CTS 02-03237). Computations were performed with support from the National Computational Supercomputing Alliance at UIUC.",

year = "2004",

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doi = "10.1016/j.susc.2004.09.031",

language = "English (US)",

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journal = "Surface Science",

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T1 - Vacancy charging on Si(111)-"1 × 1" investigated by density functional theory

AU - Dev, Kapil

AU - Seebauer, E. G.

N1 - Funding Information: This work was partially supported by NSF (CTS 02-03237). Computations were performed with support from the National Computational Supercomputing Alliance at UIUC.

PY - 2004/11/20

Y1 - 2004/11/20

N2 - The structure and energetics of charged vacancies on Si(111)-"1 × 1" are investigated using density functional theory calculations supplemented by estimates of ionization entropy. The calculations predict multiple possible charge states for surface vacancy. The neutral state of the vacancy dominates up to 1200 K, but the -1 state dominates above this temperature on real Si(111) surfaces for which the Fermi level lies near the middle of the band gap.

AB - The structure and energetics of charged vacancies on Si(111)-"1 × 1" are investigated using density functional theory calculations supplemented by estimates of ionization entropy. The calculations predict multiple possible charge states for surface vacancy. The neutral state of the vacancy dominates up to 1200 K, but the -1 state dominates above this temperature on real Si(111) surfaces for which the Fermi level lies near the middle of the band gap.

KW - Adatoms

KW - Density functional calculations

KW - Silicon

KW - Single crystal surfaces

KW - Surface defects

KW - Surface diffusion

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U2 - 10.1016/j.susc.2004.09.031

DO - 10.1016/j.susc.2004.09.031

M3 - Article

AN - SCOPUS:9744230740

VL - 572

SP - 483

EP - 489

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 2-3

ER -

Vacancy charging on Si(111)-"1 × 1" investigated by density functional theory

Abstract

Keywords

ASJC Scopus subject areas

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