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

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

2007-03-02

arxiv.org/abs/cond-mat/0703071v1

Physics

Condensed Matter

Materials Science

5 pages including 5 figures

Scientific paper

10.1103/PhysRevB.75.195409

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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