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

R. Rurali, B. Aradi, Th. Frauenheim, and A. Gali
Phys. Rev. B 76, 113303 – Published 26 September 2007

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 0.6eV higher than those obtained by standard generalized gradient corrected approximation within density functional theory, and this difference smoothly decreases with larger wire sizes.

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  • Received 8 August 2007

DOI:https://doi.org/10.1103/PhysRevB.76.113303

©2007 American Physical Society

Authors & Affiliations

R. Rurali1, B. Aradi2, Th. Frauenheim2, and A. Gali3

  • 1Departament d’Enginyeria Electrònica, Universitat Autònoma de Barcelona, 08193 Bellaterra, Spain
  • 2Bremen Center for Computational Materials Science, Universität Bremen, Otto-Hahn-Allee 1, 28359 Bremen, Germany
  • 3Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8, H-1111 Budapest, Hungary

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Issue

Vol. 76, Iss. 11 — 15 September 2007

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