期刊
PHYSICAL REVIEW B
卷 75, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.75.195409
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资金
- Div Of Electrical, Commun & Cyber Sys
- Directorate For Engineering [0915334] Funding Source: National Science Foundation
- Div Of Engineering Education and Centers
- Directorate For Engineering [832785] Funding Source: National Science Foundation
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 degrees and 120 degrees in Si wires, we find an additional metastable bond angle of 90 degrees 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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