Effect of electron and hole doping on the structure of C, Si, and S nanowires
نویسنده
چکیده
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° and 120° in Si wires, we find an additional metastable bond angle of 90° 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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