Title: Sensing behavior of acetone vapors on TiO₂ nanostructures — application of density functional theory
Author(s):

	V. Nagarajan (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu — 613 401, India) ,
	S. Sriram (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu — 613 401, India) ,
	R. Chandiramouli (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu — 613 401, India)

The electronic properties of TiO₂ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO₂ nanostructure are studied in terms of adsorption energy, average energy gap variation and Mulliken charge transfer. The density of states spectrum and the band structure clearly reveals the adsorption of acetone on TiO₂ nanostructures. The variation in the energy gap and changes in the density of charge are observed upon adsorption of acetone on n-type TiO₂ base material. The results of DOS spectrum reveal that the transfer of electrons takes place between acetone vapor and TiO₂ base material. The findings show that the adsorption property of acetone is more favorable on TiO₂ nanostructure. Suitable adsorption sites of acetone on TiO₂ nanostructure are identified at atomistic level. From the results, it is confirmed that TiO₂ nanostructure can be efficiently utilized as a sensing element for the detection of acetone vapor in a mixed environment.

Key words: TiO₂, nanostructure, adsorption, acetone, energy gap
PACS: 71.15.Mb

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