A topological nodal line semi-metal with a negative Poisson's ratio in a three-dimensional carbon network with sp2 hybridization†

In carbon allotropes, a series of topological semi-metals have been predicted, but both novel electronic properties and mechanical characteristics, e.g., a negative Poisson's ratio (NPR), are rarely discovered in the same sp² type system. Here, a new three-dimensional carbon network, named WZGN, constructed from distorted one-dimensional zigzag graphene nanoribbons is proposed. The stability of the system is fully ensured by the phonon dispersion, AIMD simulation, and binding energy calculations. Besides, it is found that the system holds both topologically protected nodal line semi-metal properties together with an NPR property. Especially, the value of the NPR can exceed −0.36 when 21% uniaxial tensile strain along the c′-direction is applied. Our findings point out that nodal line semi-metals can be compatible with intrinsic NPR properties in a wide strain range in carbon systems with sp² hybridization, suggesting possible applications in mechanical and electronics fields.