Manipulation of n and p type dope black phosphorene layer: A first principles study

We investigated the physical properties of the semiconducting impurity (Ga, Ge, As, and Se) doped phosphorene layer systems. The Ga and As doped layer showed a semiconducting behavior while the Ge doped system displayed a metallic state. The magnetic state appeared in the Se doped phosphorene. Deep donor or acceptor sates was found with doping of semiconducting impurities. To investigate an effective n and p type doped phosphorene, we explored the charge carrier doping effect. With an external electron carrier doping, the donor level induced by the Se impurity became an effective shallow donor level. Due to the Fermi level shifting, the metallic to semiconductor or vice versa was found in Ge and As. For external hole carrier doping, all the systems showed metallic band structures except for the Se doped structure. The Se impurity created a shallow acceptor state with an extra hole. Particularly, we propose that the most promising dopant is the Se because it creates a magnetic state in phosphorene and an extra electron or hole doping can induce an n-type or p-type phosphorene respectively. This suggests that the Se doped phosphorene has potential applications for both dilute magnetic semiconductor and p-n junction device applications.