Structural deformation and metal-semiconductor transition in coupled carbon chains

Carbon Trends

Swastibrata Bhattacharyya¹  Rudranil Basu² 

[1] Center for Fundamental Laws of Nature, Harvard University, Cambridge, MA 02138, USA;Department of Physics, Birla Institute of Technology and Science Pilani, Zuarinagar, Goa 403726, India;

关键词: Metal - semiconductor transition;    Carbon chains;    Density functional theory;    Tight binding model;    Band gap tuning;    Sliding;   

DOI  :  

来源: DOAJ

【 摘 要 】

The transition between gapped (semiconducting) and gapless (metallic) phases and tunability of bandgap in materials is a very lucrative yet considerably challenging goal for new-age device preparation. For bulk materials and for two-dimensional layered systems, this is a rapidly expanding field. We theoretically propose a one-dimensional pure carbon material with a tunable bandgap. We find that two parallel coupled polyyne chains show metallic behaviour with bands crossing on the Fermi level, unlike the single semiconducting chain. The number of nodal points (two) is robust under transverse and longitudinal strain, indicating the symmetry-protected nature of the metallic phase. Sliding one chain with respect to the other breaks reflection symmetry and a clear bandgap opens up at the nodes, leading to a gapped phase. By varying the slide parameter, the bandgap can be tuned efficiently. This work initiates and indicates possible topological phases of real one-dimensional materials without the involvement of edge modes.

【 授权许可】

Unknown