Diethylbenzene and ethyltoluene adsorption studies on novel beta antimonide phosphorus nanosheets—a first-principle study

In the present work, we examined the sensing behavior of monolayer beta antimonide phosphorus (β-SbP) sheets towards toxic volatile organic compounds (VOCs) namely, 1,2-diethylbenzene and 2-ethyltoluene using density functional theory (DFT) method. At first, using cohesive energy structural stability of the monolayer β-SbP is confirmed. The calculated energy band gap value of monolayer β-SbP is 2.168 eV, which is a semiconductor. Furthermore, the adsorption properties of 1,2-diethylbenzene and 2-ethyltoluene on β-SbP are studied through key factors, such as adsorption energy, Mulliken charge transfer, and relative band gap variation. The adsorption energy clearly shows (− 0.335 to − 0.903 eV) that both 1,2-diethylbenzene and 2-ethyltoluene are physisorbed on β-SbP monolayer. Besides, Mulliken charge transfer falls in the range of − 0.465 to 0.933 e; this information clearly shows that the β-SbP monolayer is a potential candidate for sensing 1,2-diethylbenzene and 2-ethyltoluene molecules.

The structural firmness including electronic and adsorption properties of 1,2-diethylbenzene and 2-ethyltoluene on β-SbP monolayer are investigated with the support of the DFT method. Particularly, the hybrid generalized gradient approximation (hybrid GGA) along with Beck’s three-parameter + Lee–Yang–Parr (B3LYP) exchange–correlation functional is utilized for relaxing the β-SbP monolayer. In the present work, all calculations are performed using the Quantum Atomistic Tool Kit (ATK) simulation package. In the present work, we utilized β-SbP monolayer as a chief sensing element to detect 1,2-diethylbenzene and 2-ethyltoluene to safeguard humans from toxic environments.