Chemical Physics Letters, Vol.715, 29-33, 2019
Superprismane: A porous carbon allotrope
In this study, a novel form of three-dimensional (3D) porous carbon allotropes (superprismane) was predicted and its thermal, mechanical as well as electronic properties were evaluated by means of first-principle density functional theory based calculations. Calculated cohesive energy (E-coh), bulk modulus (B), shear modulus (G), Young's modulus (E), Vickers hardness (H-upsilon) and phonon band dispersions at zero pressure reveal the excellent thermodynamical and mechanical stability of superprismane. Results show that, superprismane is superhard, ductile and semiconducting in nature. Further, superprismane comprises of low effective mass fermions and serves as potential candidate in blue to ultraviolet optoelectronic applications.