Abstract
We investigate a new design of the defective zigzag (10,0) carbon nanotube (CNT) as a hydrogen sulphide (H2S) sensor using density functional theory (DFT). Herein, the defective zigzag (10,0) CNT obtained by removing one to five carbon atoms from the pristine zigzag (10,0) CNT to create simultaneously one to five of the single vacancies located around the nanotube axis. The formation energy and the dissociation energy inform us that all defective zigzag (10,0) CNT systems are stable. Then, the adsorption energy shows that these defective systems can adsorb the H2S molecules. Furthermore, an unexpected finding has also been found in this study. The presence of the H2S molecules on the defective (10,0) CNT arises the band gap of these systems.
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