Topological Nodal Line Semimetal in an Orthorhombic Graphene Network Structure

Topological semimetals are a fascinating class of quantum materials that possess extraordinary electronic and transport properties. These materials have attracted great interest in recent years for their fundamental significance and potential device applications. Currently a major focus in this research field is to theoretically explore and predict and experimentally verify and realize material systems that exhibit a rich variety of topological semimetallic behavior, which would allow a comprehensive characterization of the intriguing properties and a full understanding of the underlying mechanisms. In this paper, we report on ab initio calculations that identify a carbon allotrope with simple orthorhombic crystal structure in Pbcm (D-2h(11)) symmetry. This carbon allotrope can be constructed by inserting zigzag carbon chains between the graphene layers in graphite or by a crystalline modification of a (3,3) carbon nanotube with a double cell reconstruction mechanism. Its dynamical stability has been confirmed by phonon and molecular dynamics simulations. Electronic band calculations indicate that it is a nodal-line semimetal comprising two nodal lines that go through the whole Brillouin zone in bulk and a projected surface flat band around the Fermi level. The present findings establish an additional topological semimetal system in the nanostructured carbon allotropes family and offer insights into its outstanding structural and electronic properties