Electronic and half-metallic behavior of copper-doped silicon carbide armchair single-walled nanotubes using density functional theory

Abstract

Due to their remarkable mechanical, thermal and electrical characteristics, silicon carbide (SiC) single-walled nanotubes (SWNTs) are an unusual and promising class of materials. Density functional theory (DFT) is used in this study to examine the electrical and structural characteristics of copper-doped SiC armchair SWNTs. It has been discovered that copper doping of SiC armchair SWNTs alters the materials’ electrical characteristics. SiC SWNTs band gap plays a significant role in influencing the electrical conductivity and optical characteristics of the substance. The energy bands i.e., valence band and conduction band of SiC armchair SWNTs overlapped as copper doping concentration increased, altering the materials’ electrical conductivity and optical characteristics. Additionally, a continuous density of states plot and a narrower band gap are frequently employed as markers of ferroelectric behaviour which indicates the existence of a polarizable and highly delocalized electronic system. The significance of copper doping in SiC SWNTs is understood by this study, along with the effects of the doping on the material’s electrical properties.