Silicon Doping Effect on the Electronic Behavior of Graphene Nanoscrolls

Abstract

The rising demand for developed electronics has led researchers to explore new design approaches using new materials and processes. The current device scaling using these new nanomaterials in advanced fabrication processes greatly improves the overall efficiency and performance of various electronic designs. In this study, the electronic behavior of all types of silicon-doped carbon nanoscrolls including armchair, zigzag, and chiral carbon nanoscrolls is investigated. Although the electronic properties of silicon carbide-based nanostructures and methods of synthesis have garnered great research attention in recent years, to date there have been no studies investigating analytical models or numerical simulation for the energy band structures and electronic characteristics of silicon carbide nanoscrolls. This paper presents a detailed analytical model of the energy band structure for various chiralities of silicon-doped graphene nanoscrolls and silicon carbide nanoscrolls. Our numerical results reveal metallic behavior for most small-diameter armchair Si-doped carbon nanoscrolls. However, for a given (n,n) armchair nanoscroll, the nanoscroll is a semiconductor if n is a multiple of 3. This is due to the effect of the quantization line intersection at the Dirac points. For larger diameters of armchair Si-doped carbon nanoscrolls, there is a small band gap between the associated valence and the conduction band which translates to semiconducting behavior.ae Our numerical study illustrates zero band gap for small-diameter zigzag silicon carbide nanoscrolls, which leads to metallic properties, while in larger nanoscrolls a small energy gap is seen. It seems that the associated energy gap is changed according to the overlap of the first spiral turn with the other turns. Also, the presence of variable small band gaps between the associated valence and conduction bands in large-diameter chiral nanoscrolls reveals that chiral Si-doped carbon nanoscrolls mainly exhibit semiconducting behavior. In the end, all the numerical results are tabulated as a periodic table in which a symmetric arrangement with respect to the armchair nanoscrolls is observed, and as a table diagonal data for the chiral Si-doped carbon nanoscrolls. Moreover, the effects of length variations on the energy structure of silicon carbide nanoscrolls is highlighted in the study.