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