Electronic and dielectric properties of silicene functionalized with monomers, dimers and trimers of B, C and N atoms

Abstract

First principle calculations have been performed to study the geometric, electronic and dielectric properties of low-buckled silicene with the adsorption of monomers, dimers and trimers of B, C and N atoms. Binding energy calculations show that all the adsorbates, except the homo N–N dimer, form a stable configuration on silicene. A band gap opening has been achieved for all the C adsorbates, homo dimers of B and N, the hetero N–B dimer and the B–C–N trimer on silicene. The plasmonic features and static dielectric constants are found to be tunable by various types of adsorbates on silicene which makes functionalized silicene a potential candidate for future nanoelectronics applications.