Adsorption of gas molecules on graphene-like InN monolayer: A first-principle study

Using first-principles calculation within density functional theory (DFT), we study the gas (CO, NH3, H2S, NO2, NO, SO2) adsorption properties on the surface of single-layer indium nitride (InN). Four different adsorption sites (Bridge, In, N, Hollow) are chosen to explore the most sensitive adsorption site. On the basis of the adsorption energy, band gap and charge transfer, we find that the most energetic favourable site is changeable between In site and N site for different gases. Moreover, our results reveal that InN is sensitive to NH3, SO2, H2S and NO2, by a physisorption or a chemisorption nature. We also perform a perpendicular electric field to the system and find that the applied electric field has a significant effect for the adsorption process. Besides, we also observed the desorption effects on NH3 adsorbed at the hollow site of InN when the electric field applied. In addition, the optical properties of InN monolayer affected by different gases are also discussed. Most of the gas adsorptions will cause the inhibition of light adsorption while the others can reduce the work function or enhance the adsorption ability in visible region. Our theoretical results indicate that monolayer InN is a promising candidate for gas sensing applications.