OICC Press Journal of Nanostructure in Chemistry 2193-8865 7 4 (December 2017) 2017 11 04 Molecular design of O3 and NO2 sensor devices based on a novel heterostructured N-doped TiO2/ZnO nanocomposite: a van der Waals corrected DFT study 10.1007/s40097-017-0244-3 EN Amirali Abbasi Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, IR Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, IR Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, IR Jaber Jahanbin Sardroodi Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, IR Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, IR Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, IR Journal Article 2017 11 04 Abstract We have presented a density functional theory study of the adsorption properties of NO 2 and O 3 molecules on heterostructured TiO 2 /ZnO nanocomposites. The most stable adsorption configurations, adsorption energies and charge transfers were calculated. The electronic properties of the complex TiO 2 /ZnO heterostructures were described using the density of states and molecular orbital analyses. For NO 2 adsorption, it was found that the oxygen atoms preferentially move towards the fivefold coordinated titanium atoms, whereas the nitrogen atom binds to the zinc atom. In the case of O 3 adsorption, the side oxygen atoms bind to the fivefold coordinated titanium sites, and the central oxygen atom does not contribute to the adsorption any longer. Thus, the interaction of NO 2 and O 3 molecules with TiO 2 side of nanocomposite is strongly favored. On the N-doped TiO 2 /ZnO nanocomposites, the adsorption process is more energetically favorable than that on the pristine ones. The N-doped nanocomposites are far more sensitive to gas detection than the undoped ones. In TiO 2 /ZnO nanocomposites, the interactions of gas molecule and TiO 2 are stronger than those between gas molecule and bare TiO 2 nanoparticles, which reveals that ZnO is conducive to the interaction of NO 2 and O 3 molecules with TiO 2 nanoparticles. Our theoretical results suggest multicomponent TiO 2 /ZnO nanocomposite as a potential material for gas sensing application. Graphical Abstract