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

2007/03/02 by S. Okano, Shinya Okano, David Tománek +1
Engineering · Materials Science · Physics and Astronomy · #Graphene research and applications #Nanowire Synthesis and Applications #Semiconductor materials and interfaces #cond-mat.mtrl-sci #cond-mat.soft

paper · pdf · doi:10.1103/physrevb.75.195409

5 pages including 5 figures

arxiv created 2007/03/02 · openalex publication_date 2007/05/07 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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\ifmmode^∘\else\textdegree\fi and 120\ifmmode^∘\else\textdegree\fi in Si wires, we find an additional metastable bond angle of 90\ifmmode^∘\else\textdegree\fi in S wires. The equilibrium geometry and electronic structure of these nanowires is shown to change drastically upon electron and hole doping.

Citations

• Ab initiomany-body calculations on infinite carbon and boron-nitrogen chains
• Self-interaction correction to density-functional approximations for many-electron systems
• Efficient index handling of multidimensional periodic boundary conditions
• Self-Consistent Equations Including Exchange and Correlation Effects
• Inorganic stereochemistry