First-principles study of torsional single-walled carbon nanotubes

Abstract

The controllable band gap of single-walled carbon nanotube (SWCNT) has become a research hotspot. This study introduces a torsional model that involves each rotating carbon atom along the axial direction of SWCNT, and a detailed description of the model creation process. Two guidelines for constructing the model are proposed, and the self-consistency of the torsion model is established through first-principles density functional theory. Initially, the band gap map of SWCNTs under torsion is present. As the twist strength increases, the band gap of SWCNT undergoes several phase transitions, including semiconductor-metal transition and metal-semiconductor transition. Moreover, we investigate the variations in the average bond length, average bond angle, and diameter of SWCNT under torsion. Furthermore, this work turns to the analysis of carbon atomic energy statistics, revealing distinct energy changes for different types of single-walled carbon nanotubes under identical torsion intensity. The findings shed light on the controllable band gap of SWCNTs, offering a theoretical foundation for the development of nanoelectronic devices and microintegrated circuits utilizing single-walled carbon nanotubes. In conclusion, this research presents a novel approach for exploring the controllable band gap of single-walled carbon nanotube through torsional manipulation. Theoretical insights into the behavior of SWCNTs under torsion provide valuable contributions to the field and pave the way for potential applications in nanoelectronics and microintegrated circuits.