A new metallic π-conjugated carbon sheet used for the cathode of Li–S batteries

Lithium–sulfur (Li–S) batteries are considered as the most promising next generation high density energy storage devices. However, the commercialization of Li–S batteries is hindered by the shuttle effect of polysulfides, the low electronic conductivity of the sulfur cathode and a large volume expansion during lithiation. Herein, we predict a new two dimensional sp(2) hybridized carbon allotrope (PHE-graphene) and prove its thermodynamic and kinetic stability. If it is utilized to encapsulate the cathode of Li–S batteries, not only will the shuttle effect be avoided but also the electronic conductivity of the sulfur cathode will be improved significantly owing to its metallic electronic band structure. The thermal conductivity of PHE-graphene was found to be very high and even comparable with graphene, which is helpful for the heat dissipation of cathodes. In addition, PHE-graphene also exhibited superior mechanical properties including ideal tensile strength and in-plane stiffness.