Density-functional theory study of the electronic structure of thinSi∕SiO2quantum nanodots and nanowires

2007/05/17 by Павел В. Аврамов, Pavel V. Avramov, Alexander A. Kuzubov +6 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Semiconductor materials and devices #Semiconductor materials and interfaces #Silicon Nanostructures and Photoluminescence #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.75.205427

published as Physical Review B 75, (2007) 205427 · 22 pages, 5 figures, 1 table

openalex publication_date 2007/05/17 · arxiv created 2007/09/15 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

The atomic and electronic structures of a set of proposed pentagonal thin (1.6\phantom\rule0.3em0exnm in diameter) silicon/silica quantum nanodots (QDs) and nanowires (NWs) with narrow interface, as well as parent metastable silicon structures (1.2\phantom\rule0.3em0exnm in diameter), were studied using cluster B3LYP∕6\text\ensuremath-31G^* and periodic boundary condition (PBC) plane-wave (PW) pseudopotential (PP) local-density approximation methods. The total density of states (TDOS) of the smallest quasispherical QD (Si₈₅) corresponds well to the PBC PW PP LDA TDOS of the crystalline silicon. The elongated SiQDs and SiNWs demonstrate the metallic nature of the electronic structure. The surface oxidized layer opens the band gap in the TDOS of the Si∕SiO₂ species. The top of the valence band and the bottom of conduction band of the particles are formed by the silicon core derived states. The theoretical band gap width is determined by the length of the Si∕SiO₂ clusters and describes the size confinement effect in the experimental photoluminescence spectra of the silica embedded nanocrystalline silicon with high accuracy.

Citations

• General atomic and molecular electronic structure system
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Multiterminal Nanowire Junctions of Silicon: A Theoretical Prediction of Atomic Structure and Electronic Properties

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