Functionalization of monolayer AsP phases by adatoms: a first-principles study

In this paper we investigated the adsorption selected single adatoms on a two-dimensional (2D) monolayer of AsP in buckled honeycomb as well as asymmetric washboard structures by using spin-polarized density functional theory. We found that adatoms are bounded to the surface of buckled and asymmetric washboard AsP phases and also introduced localized states in diverse locations of the energy gap. In addition, resonance states in the band continua of AsP phases are induced by the presence of the adatoms and hence modify electronic and magnetic properties. Adsorbed adatoms, namely group-VA adatoms N, P, As, Sb and Bi, can attribute permanent magnetic moments to both phases of monolayer AsP structures. This situation may attribute half-metallic character to ML-AsP phases covered by group-VA adatoms. While single C atom adsorbed to buckled AsP structure had spin-polarized magnetic ground state, asymmetric washboard AsP with a C atom is nonmagnetic as well as other group IV elements. Our results show that the electronic and magnetic properties of monolayer AsP phases can be modified by the adsorption of adatoms in order to various applications.