First-principles study of SiC and GeC monolayers with adsorbed non-metal atoms

Abstract

Chemical adsorption of non-metal atoms may lead to the emergence of novel features in two-dimensional (2D) materials. In this work, the electronic and magnetic properties of graphene-like XC (X = Si and Ge) monolayers with adsorbed H, O, and F atoms are investigated using spin-polarized first-principles calculations. Deeply negative adsorption energies suggest strong chemical adsorption on XC monolayers. Despite the non-magnetic nature of both host monolayer and adatom, SiC is significantly magnetized by H adsorption inducing the magnetic semiconductor nature. Similar features are observed in GeC monolayers upon adsorbing H and F atoms. In all cases, an integer total magnetic moment of 1 μ_B is obtained, originating mainly from adatoms and their neighbor X and C atoms. In contrast, O adsorption preserves the non-magnetic nature of SiC and GeC monolayers. However, the electronic band gaps exhibit significant reduction of the order of 26% and 18.84%, respectively. These reductions are consequences of the middle-gap energy branch generated by the unoccupied O-p_z state. The results introduce an efficient approach to develop d⁰ 2D magnetic materials to be applied in spintronic devices, as well as to widen the working region of XC monolayers in optoelectronic applications.