Recently, the semiconducting electronic
properties of different compounds of two-dimensional
(2D) materials have been explored. One of the most
important members of this family (ZrSe2; Zirconium
diselenide) is used to substitute the silicon in Nano
electronics because of its considerable bandgap.
Moreover, this material seems to have potential
application in sensing some toxic gases. In this research,
we have investigated the adsorption ability of ZrSe2
nanosheet structure when the CO and CO2 gas molecules
are applied to the nanosheet surface. The simulation
results show appropriate and considerable sensing
property of this structure in presence of CO gas molecule
with stable configuration and prominent changes in
amount of current after gas adsorption. The CO gas
molecule shows a stable and considerable adsorption on
the ZrSe2 structure which indicates that the ZrSe2
nanosheet structure is a proper case for gas sensing
applications. I-V calculations illustrate a selective
sensitivity to this especial gas molecule. Manuscript profile