First-Principles Insights of CO Adsorption Characteristics on Ge and In Substituted Silicene Nanosheet

Abstract

The structural stability, electronic properties and CO adsorption properties of pristine, Ge substituted and In substituted silicene nanosheet are studied using density functional theory. The pristine silicene is found to be more stable than the impurity substituted silicene. The electronic properties such as density of states and band gap are studied for pristine and Ge substituted silicene nanosheet. The favorable adsorption site of the CO molecule on the silicene nanosheet is identified. The adsorption characteristics of the CO molecule on silicene nanostructures are studied in terms of adsorption energy, Mulliken population, electron density, HOMO-LUMO gap, density of states spectrum and average energy gap variation. The adsorption energy, Mulliken charge transfer and average energy gap show a significant variation for the pristine and Ge substituted silicene nanosheet rather than the In substituted silicene nanosheet. From the observations, the adsorption characteristics of CO on pristine and Ge substituted silicene are found to be more favorable.