Germanene adsorbing

The adsorption of toxic gas molecules on Xenes (X = Si, Ge, Sn) has been studied by density functional theory (DFT). The optimized adsorption site of the adsorbates (CO, CO2, NO2) on Xenes (X = Si, Ge, Sn), the corresponding adsorption energies, band gap, band structure, and density of states of silicene, germanene, and stanene are discussed.

15p visharma 20-10-2023 7 3   Download

"Germanene as potential material for sensor of toxic gases CO2, SO2, and CH4: A DFT study" show that gases of CO2, SO2, and CH4 are physically adsorbed on germanene via a charge transfer mechanism. The physisorption of these gas molecules on germanene opens a band gap at the Dirac point of germanene. The different adsorption behaviors of gas molecules on germanene provide a feasible way to extend germanene for gas sensors.

12p lieuyeuyeu18 23-12-2022 11 5   Download

In the study "Structural and electronic properties of germanene adsorbing O2, N2, and H2 gases: A DFT study" DFT calculations under van der Waals corrections are utilized to investigate the adsorption mechanism of the O2, N2 and H2 gases on germanene. The first-principles physical quantities are sufficiently developed to determine the structural and electronic properties, including the adsorption energies, optimal structural parameters, the electronic band structures, the charge density distribution.

6p lieuyeuyeu18 23-12-2022 9 4   Download