Comparison of sensing and electronic properties of C2H2 on different transition metal oxide nanoparticles (Fe2O3, NiO, TiO2) modified BNNT (10, 0)

Abstract

In this work, a DFT investigation was performed to evaluate sensing and electronic properties of transition metal oxide nanoparticles (Fe2O3, TiO2, NiO) modified boron nitride nanotubes (BNNT) (10, 0). Considering the different application, both vacuum and solvent models were investigated. The introduction of three transition metal oxide nanoparticles led to some new vacant states under the valence band of intrinsic BNNT, which improves the conductivity of BNNT. In Fe2O3 and NiO systems, a slight spin splitting of density of states (DOS) at the Fermi level means that these two systems may be slightly magnetic. On this basis, we also compared the recovery time at different temperatures. The adsorption energy of Fe2O3, NiO and TiO2 systems on C2H2 are −1.06, −1.42, and −1.07 eV, respectively. The results show that the recovery time of NiO system as a C2H2 sensing material will be very long in general conditions, while it is acceptable for Fe2O3 and NiO systems. The change rates of band gap of Fe2O3 and TiO systems before and after adsorption were 60.7% and 25.6%, respectively, which is more significant when reflected in the change of electrical conductivity. This work shows that Fe2O3 and TiO2 systems are potential sensing materials.