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

TL;DR

This study uses ab initio calculations to examine how electron and hole doping influence the structure and electronic properties of monatomic C, Si, and S nanowires, revealing significant geometric and electronic changes.

Contribution

It provides new insights into the doping-induced structural and electronic modifications of monatomic nanowires across different elements.

Findings

All nanowires are metallic regardless of doping.

C wires are straight without doping; Si and S wires are zigzag.

Doping causes drastic changes in geometry and electronic structure.

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.