Topological nodal line semimetal in an all-sp 2 monoclinic carbon

Abstract

Topological nodal line semimetal is an exotic class of quantum materials featuring the continuous line of nodes inside the first Brillouin zone. Here we identify by systematical ab initio calculations a new all-sp 2 hybridized carbon allotrope with monoclinic C2/c symmetry which is termed as bcm-C16. Total energy calculations show that our proposed bcm-C16 carbon is energetically comparable to or stable than the previously proposed bco-C16, bct-C16, and oP16 carbon. Its dynamical stability has been confirmed by phonon mode calculations. Detailed analysis of the electronic properties show that bcm-C16 carbon is a topological nodal line semimetal with a single closed nodal ring around the Γ high symmetric point, protected by spatial inversion and time-reversal symmetry. When the nodal ring is projected onto the (001) surface, a topologically protected drumhead-like surface state can be seen inside or outside the nodal ring depending on the different surface terminations. Moreover, we also examined the tensile-strain robustness of the electronic properties of bcm-C16 carbon. The nodal ring is robust under a tensile-strain along the crystalline x- and z-directions up to 20%. In addition, the simulated x-ray diffraction pattern (XRD) of bcm-C16 carbon matches with the experimental pattern found in the detonation and chimney soot experiment. The present proposal has enriched the family of carbon allotropes with topological nodal lines, and pave the way for further theoretical and experimental studies.