Accurate single-particle determination of the band gap in silicon nanowires

R. Rurali, B. Aradi, Th Frauenheim, A. Gali

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

The electronic properties of hydrogen-terminated silicon nanowires (SiNWs) were calculated accurately by a well-chosen hybrid functional. We demonstrate that our approach allows us to efficiently tackle large, realistic wires whose properties can be directly compared to experimental results. We found that the band gaps of large SiNWs relevant to experiment and applications are about uniformly 0.6 eV higher than those obtained by standard generalized gradient corrected approximation within density functional theory, and this difference smoothly decreases with larger wire sizes.

Original languageEnglish
Article number113303
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number11
DOIs
Publication statusPublished - Sep 26 2007

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Silicon
Nanowires
Energy gap
nanowires
wire
Wire
silicon
Electronic properties
Density functional theory
Hydrogen
density functional theory
gradients
hydrogen
approximation
electronics
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Accurate single-particle determination of the band gap in silicon nanowires. / Rurali, R.; Aradi, B.; Frauenheim, Th; Gali, A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 76, No. 11, 113303, 26.09.2007.

Research output: Contribution to journalArticle

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