Theoretical Study of Arsenic-Doped (6,0) Zigzag Silicon Carbide Nanotube as a N-Semiconductor

Abstract

A computational study based on density functional theory (DFT) calculations were performed to investigate the influence of arsenic doping (As-doping) on the electronic and structural properties of the (6,0) zigzag silicon carbide nanotube (SiCNT) as a n-semiconductor. We extended the DFT calculation to predict the electronic structure properties of As-doped SiCNTs, which are very important for production of solid-state devices and other applications.

The study of the optimized structures, nuclear magnetic resonance (NMR) parameters, electronic properties, and quantum molecular descriptors of the As_Si and As_C models show that the As_Si model is a better n-semiconductor from As_C model in production of solid-state devices.

GRAPHICAL ABSTRACT

Keywords:

• Silicon carbide nanotube
• n-semiconductor
• electronic structure
• NMR, DFT