A first-principles investigation on the adsorption of octanal and nonanal molecules with decorated monolayer WS₂ as promising gas sensing platform

With the broad applications of two-dimensional transition, metal dichalcogenides in gas sensing prompt us to investigate adsorption and properties bare metal-decorated tungsten disulfide (WS 2 ) interaction with nonanal octanal molecules by using first-principles methods. In this regard, calculations based on density functional theory (DFT) have been employed study detection as well-known breast cancer biomarkers. The results showed that pristine WS monolayer is not appropriate develop sensors for target. Based detailed DFT calculations, decoration surface Ni Pt could enhance sensitivity tune energy bandgap. present suggested has increased ?2.59 ?2.34 eV after Ni-decorated . addition, enhanced significantly, recovery time 7.76 s was achieved gas. As a result, decorated -based nanosensor might be an auspicious platform detection. Undoubtedly, work can open up prospect use excellent Ni-/Pt-decorated materials achieve high-efficiency molecules.