• Adsorption property of volatile molecules on ZnO nanowires: computational and experimental approach

• # Fulltext

https://www.ias.ac.in/article/fulltext/boms/041/01/0004

• # Keywords

ZnO; interaction; ammonia; band structure; density of states.

• # Abstract

ZnO nanowires (NWs) were deposited on a glass substrate by the successive ionic layer adsorption and reactionmethod (SILAR). Sensing response of ZnO NWs towards reducing vapours was tested at ambient temperature ($\sim$32$^{\circ}$C)by the chemiresistor method. The vapour response was found to be 80.2, 1.6, 1.1 and 1.1 for NH$_3$,H$_2$O, (CH$_3$)$_2$CO and C$_2$H$_5$OH, respectively. Also, density functional theory (DFT) calculations were performed to understand the charge transfer and electronic property change during adsorption of molecules over ZnO NW. The band of the Zn 3d state was altered after adsorption and no significant changes were observed in the O2p state.Higher binding energy (14.6 eV) with significant chargetransfer (0.04$|e|$) was observed in the ammonia-adsorbed ZnO NW. On comparing response obtained through experimentaland computational studies, almost a similar trend of response was observed except for the H$_2$O–ZnO system. This was dueto lack of dispersion interaction and steric effect influence in the DFT calculation with the chosen computational methods.

• # Author Affiliations

1. Functional Nanomaterials Lab, Centre for Nanotechnology and Advanced Biomaterials (CeNTAB), School of Electrical and Electronics Engineering, SASTRA University, Thanjavur 613401, India
2. Centre for Fire Explosive and Environment Safety, Defence Research and Development Organisation, Ministry of Defence, Timarpur, Delhi 110054, India

• # Bulletin of Materials Science

Volume 43, 2020
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019