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

Bulletin of Materials Science

关键词: ZnO;    interaction;    ammonia;    band structure;    density of states.;   

学科分类：材料工程

来源: Indian Academy of Sciences

【 摘 要 】

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.

【 授权许可】

CC BY