The ongoing quest for novel materials has paved the way for discovering materials with exceptional applications, primarily due to their distinctive properties. This study delves into the electrical properties of one such remarkable material: Carbon Nanotubes (CNTs). Renowned for their extraordinary material qualities, including exceptional physical strength and superior electrical conduction, CNTs stand out as a pinnacle of material science innovation. In particular, Single-Walled Carbon Nanotubes (SWCNTs) with specific orientation and functionalization were meticulously analyzed using advanced computational tools such as Quantum Espresso (QE) [2]. The study is based on DFT, which is run QE platform to simulate and understand the intricate electronic structures and properties of the functionalized SWCNTs. Following the computational analysis, these CNTs were evaluated for their potential applications in gas i.e. VOCs (Volatile Organic Compounds) sensing, a field that benefits immensely from materials with high sensitivity and specificity to various gases. The results highlight the promising capabilities of SWCNTs in enhancing gas sensor technology, thereby opening new avenues for their application in environmental monitoring, industrial safety, and healthcare diagnostics. This research not only underscores the versatility of CNTs but also contributes to the broader understanding of their functionalized forms in practical applications.