Double-layer silicene nanoribbons controlled by carbon atoms: doping, adsorption, embedding

Abstract

In recent years, due to their compatibility with the mature silicon-based semiconductor industry, new silicene materials have attracted much attention due to their rational design and synthesis. This paper uses the SCC-DFTB method to study the effects of doping, adsorption and embedding carbon atoms on the electronic properties of double-layer silicene nanoribbons (SiNRs). The addition of carbon atoms causes significant changes in the geometric structure and energy band structure of SiNRs.Among them, under the three control methods, the structural stability and electronic properties of SiNRs are closely related to the concentration and position of carbon atoms. The band gap (Eg) increases or decreases regularly, and the electronic properties change from semiconductor to metal. The charge transfer trend after controlling three C atoms is also very different. The carbon atoms gain electrons (charge> 4.0), and the surrounding Si atoms lose electrons. These changes are due to the redistribution of charge. The p-orbital of silicon makes the main contribution, and the p-orbital of carbon makes a weak contribution. The concentration of carbon atoms can regulate the degree of hybridization. Introducing carbon atoms can be an accurate tool to effectively regulate the electronic properties of SiNRs, which can be used to customize the electronic properties of SiNRs and promote their application in the next generation of nanoelectronics and optoelectronic devices.