Mechanically Induced Metal–Insulator Transition in Carbyne

Abstract

First-principles calculations for carbyne under strain predict that the Peierls transition from symmetric cumulene to broken-symmetry polyyne structure is enhanced as the material is stretched. Interpretation within a simple and instructive analytical model suggests that this behavior is valid for arbitrary 1D metals. Further, numerical calculations of the anharmonic quantum vibrational structure of carbyne show that zero-point atomic vibrations eliminate the Peierls distortion in the mechanically free chain, preserving the cumulene symmetry. The emergence and increase of Peierls dimerization under tension then implies a qualitative transition between the two forms, which our computations place around 3% strain. Thus, the competition between the zero-point vibrations and mechanical strain determines a switch in symmetry resulting in the transition from metallic state to a dielectric, with a small effective mass and a high carrier mobility. In any practical realization, it is important that the effect is also chemically modulated by the choice of terminating groups. These findings are promising for applications such as electromechanical switching and band gap tuning via strain, and besides carbyne itself, they directly extend to numerous other systems that show Peierls distortion.