A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective

•The meaningful enhancement in binding energy values and electrical conductivity of h-AlN nanosheet can be potential candidate for detection of formaldehydemolecule.•The adsorption of formaldehyde molecule changed the conductivity of monolayer honeycomb structure especially h-AlN nanosheet.•The favorable adsorption sites of formaldehyde molecule depend on binding energy, HOMO-LUMO gap, Mulliken, Hirshfeld and Voronoi population.

In order to develop the potential applications of monolayer sheets as gas sensors, the adsorption of formaldehyde (H2CO) molecule on graphene, hexagonal silicon carbide (h-SiC) as well as hexagonal aluminum nitride (h-AlN) monolayer sheets have been investigated. In this work we have used the so-called van der Waals density functional (vdW-DF) method. It was found that H2CO molecule adsorption on h-AlN nanosheet had relatively higher adsorption energy and shorter binding distance and finally much more reactive in the adsorption of H2CO compared with the h-SiC and graphene sheets. The density of states (DOS) was calculated and the results show that the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap of h-AlN and h-SiC sheets is significantly reduced upon the H2CO adsorption compared to the graphene which leads to an enhancement in the electrical conductivity of respective systems. We have evaluated these findings by well-known Mulliken as well as Hirshfeld and Voronoi charges analyses for aforementioned systems. The purpose of this work is to achieve deep insights into the influence of H2CO molecule on the electronic properties of h-AlN and h-SiC monolayer sheets, and how these effects could be used to design more sensitive gas sensing devices. Based on the DFT calculation results, the h-AlN and also h-h-SiC sheets are anticipated to be potential novel sensor for detecting the presence of H2CO toxic gas.

Graphical abstractThe adsorption of formaldehyde molecule on the monolayer honeycomb structure was investigated by using first-principles calculations with the vdW-DF method.Download high-res image (103KB)Download full-size image