Using ab initio calculations, the structural and photoelectric properties of gamma-GeSe with B, C, and N adsorption were systematically investigated. The atomic structure relaxations show that B, C, and N are preferentially located on the lower hexagonal hollow, upper hexagonal hollow, and on top of Se, respectively. The adsorption with B, C, and N can induce defective bands between the energy region n of the valence bands and the conduction bands, and all the systems with adatoms are magnetic, with 1 mu(B), 2 mu(B), and 1 mu(B) magnetic moments, respectively, which are mainly caused by the hy...
