Structural Deformation and Metal-Semiconductor Transition in Coupled Carbon Chains

TL;DR

This paper theoretically demonstrates a tunable bandgap in a novel one-dimensional carbon system of coupled chains, revealing a transition between metallic and gapped phases controlled by structural sliding, with implications for topological phases.

Contribution

It introduces a new one-dimensional carbon material with tunable electronic properties and explores the topological phase transitions induced by structural modifications.

Findings

Coupled carbon chains exhibit metallic behavior with bands crossing at the Fermi level.

Sliding one chain relative to the other opens a bandgap, enabling tunability.

The metallic phase is symmetry-protected and robust under strain.

Abstract

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.