FAREEHA GHAFFAR2025-12-082025-12-082023https://escholar.umt.edu.pk/handle/123456789/15545Silicon carbide is made of carbon and silicon where the atoms of each element forming tetrahedral bonds with the other four atoms in the compound. In research, point of view silicon carbide has fascinating electronic properties. Silicon carbide nanotube is suitable material for various applications because of their good mechanical strength high thermal resistance and high chemical stability and as semiconductors. In the present works, the silicon carbide nanotubes is examined has ability for storage and permeation of gaseous and ionic species. For this, the thermodynamic stability and electronic properties of SiC complexes are determined by using different computational methods. ꞶB97XD and B3LYP functional with 6 31+G(d,p) basic set of exohedral and endohedral gaseous species doped silicon carbide complexes. The kinetic barriers for different types (small and large size) of species (gaseous and ionic) through silicon carbide are calculate by scanning (PES) potential energy surface. By measuring the (GH-L) that is called energy gap is analyzed which is justified from (DOS) density of state of spectra. All the exohedral species doped in silicon carbide are exothermic while the endohedral species doped with silicon carbide are endothermic in nature, and also conclude that all the endohedral complexes are less prominent while the exohedral complexes are more prominent then the endohedral complexes that effect on the electronic properties. By studying the GH-L that tells us the endohedral complexes have lower gap as compared with exohedral doped SiC nanotubes.enThesis