Silicon carbide (SiC) is recognized as excellent material for high power/temperature applications with a wide-band gap semiconductor. With different structures at the nanosize scale, SiC nanomaterials offer outstanding mechanical, physical, and chemical properties leading to a variety of applications. In this work, new 3D pillared SiC nanostructures have been designed and investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) including Van der Waals dispersion corrections. The structural and electronic properties of 3D pillared SiC nanostructures with effects of diameters and pillar lengths have been studied and compared with 3D pillared graphene nanostructures. The permeability of small gas molecules including H2O, CO2, N2, NO, O2, and NO2 have been demonstrated with different orientations into the 3D pillared SiC nanostructures. The promising candidate of 3D pillared SiC nanostructures for gas molecule separation application at room temperature is highlighted.
Keywords: 3D SiC; CO2 separation; SCC-DFTB; SiC nanostructures; pillared graphene.