LAUSR

Abstract Carbon nanotubes (CNTs) have aroused extensive attentions as an important sensing material, owing to their extraordinary properties, exploited for detecting a specific gas among a variety of ones through diverse gas responses. Boron and Nitrogen have been proved to be the best dopant in carbon materials, especially in sensing applications. In the present work, a pristine (10, 0) SWCNT and its Boron/Nitrogen functionalized counterpart have been investigated for toxic H2S gas sensing, using density functional theory based ab-inito approach. The analysis has been performed using generalized gradient approximations, parameterized with Perdew, Burke and Ernzerhof type parameterization. The variation in electronic properties, discussed in terms of band structure, Mulliken population, interfrontier orbitals, adsorption energy and corresponding conductance variation has been analysed as the sensing parameters. The computed positive adsorption energy confirms a physical adsorption of H2S on modeled CNT in its pristine as well as boron and nitrogen functionalized counterparts. To understand a relative sensitivity profile of these three nanotubes towards a single H2S molecule, variation in its electronic properties at different distances of H2S molecule within optimized range, has systematically been analyzed. The sensitivity as well as recovery time of pristine CNT is found better in comparison to its Boron and Nitrogen functionalized counterparts.