Structures of Si and Ge nanowires in the sub-nanometer range

Abstract

We report an ab-initio investigation of several possible Si and Ge pristine nanowires with diameters between 0.5 and 1.2 nm. We considered nanowires based on the diamond structure, high-density bulk structures, and fullerene-like structures. We find that the diamond structure nanowires are unstable for diameters smaller than 1 nm, and undergo considerable structural transformations towards amorphous-like wires. Such instability is consistent with a continuum model that predicts, for both Si and Ge, a stability crossover between diamond and high-density-structure nanowires for diameters smaller than 1 nm. For diameters between 0.8 nm and 1 nm, filled-fullerene wires are the most stable ones. For even smaller diameters (d~0.5 nm), we find that a simple hexagonal structure is particularly stable for both Si and Ge.

arXiv comment4 pages (in journal two column format), 4 figures, submitted for publication

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• Selfconsistent order-N density-functional calculations for very large systems
• Ab initio study of the beta$-tin->Imma->sh phase transitions in silicon and germanium
• Uniaxial Phase Transition in Si : Ab initio Calculations

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• Surface dangling bond states and band-lineups in hydrogen-terminated Si, Ge, and Ge/Si nanowires
• Ab-initio dielectric response function of diamond and other relevant high pressure phases of carbon
• Thermodynamic driving force in the formation of hexagonal-diamond Si and Ge nanowires
• Electronic Properties of Alkali- and Alkaline-Earth-Intercalated Silicon Nanowires