DFT prediction of adsorption properties of chrysene on Si(001) surface

In this study, DFT calculations were carried out in order to reveal the adsorption properties of chrysene molecule on the Si(001)−(2×1) surface. For this purpose, structural, electronic, and optical properties were calculated for five different adsorption configurations. The results show that the electronic and optical properties vary depending on the adsorption configuration of the molecule. In general, the chrysene molecule was found to reduce the work function of the Si(001)−(2×1) surface and affect its optical absorption and reflection properties in the IR and UV regions. These results indicate that the Chrysene + Si(001) hybrid could be quite useful in molecular electronics design. Furthermore, the changes in the optical and electronic properties of the Si(001) surface upon adsorption indicate that this surface may also be a good substrate for the detection of toxic PAHs.