Effect of Hydration on the Electronic Properties of Si/PANi/3ZnO Nanocomposite

Based on density functional theory computational work, silicon/polyaniline emeraldine base/3ZnO (Si/PANi/3ZnO) nanocomposite is dedicated as sensor for natural gas. As an effect of hydration, the proposed sensor was subjected to 20 water molecules forming three shells of hydration. B3LYP/3-21G** which is chosen to study Si/PANi/3ZnO nanocomposite based on experimental comparison was also dedicated to follow up the effect of hydration upon this sensor. Computational results showed that the reactivity of the sensor is increased as indicated in the calculated high total dipole moment and corresponding low highest occupied molecular orbital/lowest unoccupied molecular values. The changes in the geometrical parameters of aniline are relatively unchanged. With increasing reactivity and no change in geometrical parameters, this study confirms the suitability of the studied nanocomposite as gas sensor.