Functionalization of single-layer Pmma-CO by adatoms: A first-principles study of electronic, magnetic and structural properties

A stable single layer Pmma-CO with direct bandgap and excellent mechanical stability has been predicted recently by Teng et al. (Nanoscale. 2017, 9, 5445). Motivated by this finding, we have carried out first-principles calculations based on DFT to systematically investigate the structural, electronic and magnetic properties of a monolayer Pmma-CO functionalized by Al, B, N, P, S or Si atoms. We found that S is weakly adsorbed on the monolayer Pmma-CO. For the adsorption of Al or B adatom, both relaxed systems exhibit metallic characteristics with electron transfer from the adatom to the monolayer Pmma-CO. On the other hand, the monolayer Pmma-CO remains semiconducting upon the adsorption of Si, N or P atom. Additionally, the adsorption of Al, N or P atom induces ferromagnetism in the single-layer Pmma-CO.