Abstract :
The electronic properties, structural stability and NO2 adsorption properties of pristine In2O3 nano structures
are studied using density functional theory method employing B3LYP/LanL2DZ basis set. The stability of In2O3
nanostructures is confirmed and the energy gap of 3.34 eV is calculated for pristine In2O3 nanostructures. The
adsorption properties of NO2 gas on pristine In2O3 nanostructures are explored in terms of energy gap, adsorption
energy, average energy gap variation and Mulliken charge transfer. Moreover, the interaction of NO2 gas on In2O3
nanostructures are explored in atomistic level and favorable adsorption site is found to be when nitrogen atom in
NO2 gets adsorbed on indium or oxygen atom on In2O3 base material. Furthermore, the density of states spectrum
confirms the transfer of electrons between NO2 gas and In2O3 base material. The findings show that pristine In2O3
nanostructures can be efficiently used as NO2 sensor, which can detect NO2 in part per million level in the
environment.
Keyword :
In2O3, Adsorption, NO2, Nanostructure, Adsorption energy, Energy gap