Density functional study of 110-oriented thin silicon nanowires

Pavel B. Sorokin, Pavel V. Avramov, Alexander G. Kvashnin, Dmitry G. Kvashnin, Sergey G. Ovchinnikov, and Alexander S. Fedorov
Phys. Rev. B 77, 235417 – Published 12 June 2008

Abstract

The electronic band structure and energetic stability of two types of 110 oriented silicon nanowires terminated by hydrogen atoms are studied using the density functional theory. The nanowires truncated from the bulk silicon with [100] and [111] facets and the pentagonal star-shaped nanowires with [111] facets have the lowest cohesive energies, whereas the hexagonal star-shaped ones are the highest in energy. The star-shaped nanowires have the lowest band gaps with direct and indirect transitions for pentagonal and hexagonal types, respectively. Based on the theoretical results, an interpretation of existing experimental data has been provided.

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  • Received 16 February 2008

DOI:https://doi.org/10.1103/PhysRevB.77.235417

©2008 American Physical Society

Authors & Affiliations

Pavel B. Sorokin1,2,3,*, Pavel V. Avramov4, Alexander G. Kvashnin1, Dmitry G. Kvashnin1, Sergey G. Ovchinnikov1,2, and Alexander S. Fedorov2

  • 1Siberian Federal University, 79 Svobodny Avenue, Krasnoyarsk 660041, Russia
  • 2Kirensky Institute of Physics, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk 660036, Russia
  • 3Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, 4 Kosigina Street, Moscow 119334, Russia
  • 4Fukui Institute for Fundamental Chemistry, Kyoto University, 34-3 Takano Nishihiraki, Sakyo, Kyoto 606-8103, Japan

  • *Corresponding author. psorokin@iph.krasn.ru

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Issue

Vol. 77, Iss. 23 — 15 June 2008

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