Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet- A first-principles investigation

In the present work, we deployed a novel orthorhombic germanane nanosheet (ortho-GeNS) as a sensing material to detect camphene and eucalyptol molecules, the indoor air pollutants in the ambient environment. In the beginning, the structural and dynamical permanency of ortho-GeNS is confirmed with cohesive energy (-4.164 eV/atom) and phonon-band maps. Successively, the electronic features of ortho-GeNS are conferred using band structure along with the projected density of states maps. The energy gap of ortho-GeNS at the hybrid GGA/B3LYP level of theory is computed to be 3.948 eV. Mainly, the adsorption properties of terpinene mole-cules, namely camphene and eucalyptol on ortho-GeNS are investigated via ascertaining adsorption energy, Mulliken population analysis, and relative band gap variations. Besides, the scope of adsorption energy values (-0.405 eV to-0.669 eV) exemplifies that the target molecules are physisorbed on ortho-GeNS. Overall results suggested that the ortho-GeNS can be deployed as a worthy chemiresistive sensor to sense indoor air pollutants for monitoring indoor air quality.

Automated summary

In this study, a novel orthorhombic germanane nanosheet (ortho-GeNS) was used as a sensing material to detect camphene and eucalyptol molecules, indoor air pollutants. The structural and dynamical stability of ortho-GeNS was confirmed, and its electronic features were analyzed. The adsorption properties of camphene and eucalyptol on ortho-GeNS were investigated, demonstrating that the target molecules are physisorbed. Overall, the results suggest that ortho-GeNS can be employed as a valuable chemiresistive sensor for monitoring indoor air quality.