New Monolayered Materials Exhibiting Unusual Electronic Properties

Computationally based approaches are allowing to progress in the discovery and design of nano-scaled materials. Here we propose a series of new mono-layered compounds with exotic properties. By means of density functional theory calculations we demonstrate that the pentagonal arrangement of SiC2 yields an inverted distribution of the p-bands which leads to an unusual electronic behaviour of the material under strain [J. Phys. Chem. C, 2015, 119 (33), pp 19469]. A different pentagonal arrangement of C atoms enables the formation of Dirac cones which, unlike graphene, exhibit a strain-mediated tunable band gap.