Effect of Pd/Pt decoration on MoSSe monolayer for CH4 signature through surface adsorption mechanism

Abstract

Considering the current breakthrough in gas sensor technology, we have examined impact of CH4 in the vicinity of pristine MoSSe and Pd/Pt decorated MoSSe monolayers using first principles approach. The negative formation energies confirm structural stability of considered monolayers. The pristine MoSSe monolayer is semiconductor having 1.52 eV direct band gap. This value decreases in the presence of Pd/Pt adatom. Further, adsorption strength of CH4 to monolayers is validated by sensing parameters such as adsorption energy, recovery time, charge transfer and work function. Though we found maximum adsorption energies of − 0.674 and − 0.636 eV for adsorption on Se site of Pd/Pt decorated MoSSe monolayers, the overall sensing response also reveals high sensitivity for Se surface. However, both sites S and Se are favorable for CH4 adsorption. When CH4 is activated on Pd/Pt decorated monolayers, band gaps vary with marginal alterations and transform to direct type. Moreover, optical dielectric response alters strongly in the visible region after activation of CH4 on to Pd/Pt decorated MoSSe monolayers. This result identifies sensitivity response in the presence of methane which may detect CH4 gas easily in visible region. Generally, these interesting results of methane sensing study provoke Pd/Pt decorated MoSSe monolayers to be good sensing nano-device.