Environmentally hazardous gas sensing ability of MoS2-nanotubes: an insight from the electronic structure and transport properties. Issue 15 (6th July 2021)

• Record Type: Journal Article
• Authors: Baildya, Nabajyoti; Ghosh, Narendra Nath; Chattopadhyay, Asoke P.
• Is Part Of: Nanoscale advances. Volume 3:Issue 15(2021)
• Page Start: 4528
• Page End: 4535
• Publication Date: 2021-07-06
• Subjects: 620.5
• DOI: 10.1039/d0na01037e
• Languages: English
• ISSNs: 2516-0230

Abstract

Abstract : The ability of the (6, 6) MoS2 -nanotube (NT) to sense environmentally hazardous electrophilic and nucleophilic gases using density functional theory (DFT). Abstract : Herein we have investigated the ability of the (6, 6) MoS2 -nanotube (NT) to sense environmentally hazardous electrophilic and nucleophilic gases using density functional theory (DFT). CO, CO2, H2 O and NH3 gases were chosen for adsorption on the (6, 6) MoS2 -NT and different adsorption parameters such as adsorption energy, projected density of states (PDOS), band structure and structural changes after adsorption were evaluated. Nucleophilic gases NH3 and H2 O showed a fairly high amount of electron density transfer from gas molecules to the NT while the opposite trend was realized for electrophilic gases CO and CO2 . Among the four gases, H2 O has the highest amount of adsorption energy (−1.74 eV) and a moderately high amount of charge transfer from H2 O to the NT. Gas sensing behaviour was further rationalized from the enhanced I – V characteristics of gas adsorbed nanotubes compared to pristine ones. Analysis of results revealed that the (6, 6) MoS2 -NT showed a decent level of gas sensing properties towards CO, CO2, H2 O and NH3 gases, and high selectivity for H2 O makes the MoS2 -NT superior to previously reported MoS2 -monolayer in this matter. These results suggest the possibility of fabrication of highly efficient MoS2 -NT based gas sensors for environmentally hazardous gases.