Publication Type : Journal Article
Publisher : Chemical Physics Letters
Source : Chemical Physics Letters Vol. 636 pp. 103-109 September 2015
Url : https://www.sciencedirect.com/science/article/abs/pii/S0009261415005515
Campus : Chennai
School : School of Engineering
Department : Electronics and Communication
Year : 2015
Abstract : The density functional theory (DFT) based adsorption analysis of NH3 and PH3 gas molecule has been made for confirming the sensing behaviour of ZnS nanotube. For a particular orientation of XH3 (X = N or P), the ZnS nanotube is found to be a good sensor with Zn as interactive site, discussed in terms of chemisorption and physisorption. Partial density of state (PDOS) analysis reveals strong interaction between few selected fragments from XH3 and ZnS nanotube. The quality of interaction for most favourable orientation is further scrutinized using charge decomposition analysis (CDA) analysis and sensing ability through current–voltage (I–V) characteristics.
Cite this Research Publication : M. S. Khan, A. Srivastava, R. Chaurasiya, M. S. Khan, and P. Dua. "NH3 and PH3 adsorption through single walled ZnS nanotube: First principle insight." Chemical Physics Letters Vol. 636 pp. 103-109 September 2015