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Effect of electron and hole doping on the structure of C, Si, and S nanowires

Shinya Okano·David Tomanek
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Abstract

We use ab initio density functional calculations to study the effect of electron and hole doping on the equilibrium geometry and electronic structure of C, Si, and S monatomic wires. Independent of doping, all these nanowires are found to be metallic. In absence of doping, C wires are straight, whereas Si and S wires display a zigzag structure. Besides two preferred bond angles of 60 deg and 120 deg in Si wires, we find an additional metastable bond angle of 90 deg in S wires. The equilibrium geometry and electronic structure of these nanowires is shown to change drastically upon electron and hole doping.

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Shinya Okano, David Tomanek. 2007-03-02. Effect of electron and hole doping on the structure of C, Si, and S nanowires. https://doi.org/10.1103/physrevb.75.195409

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