Computational Studies on the Interaction of Formaldehyde Vapor with δ-Phosphorene Nanosheet: A DFT Insight

We investigated the electronic properties and the structural firmness of delta-phosphorene nanosheet (delta-P) based on density functional theory. delta-P shows semiconductor nature with a band gap of 0.363 eV. We used delta-P sheets to adsorb formaldehyde vapors. The adsorption energy infers the physisorption type of interaction between formaldehyde and delta-P. The charge transfer analysis reveals that delta-P acts as acceptor of electrons. The density of state spectrum and band structure maps shows the variation in the energy bandgap of delta-P, which results from the adsorption of formaldehyde. Also, a noticeable variation in the electron densities has been observed due to formaldehyde interaction with delta-P. Thus, the result shows that delta-P sheets can be used as a base substrate for formaldehyde vapors.