First principle study on properties of singlr-layer phosphorene with doping iron, cobalt and nickel

Abstract:

In this work, structural stability, band structure, density of states and charge density difference of iron, cobalt and nickel doped single-layer phosphorene are studied by first principles method. The research of the thesis can be mainly divided into following results, the adsorption stability of adsorption in top at phosphorus position of cobalt is stronger than that of iron and nickel in the adsorption system; as well as the stability of Ni doped system is the strongest in the doping systems. The adsorption of iron, cobalt and nickel on the surface of phosphorus can be better regulate the energy band structure, so we can get controllable performance ofsemiconductor materials. The band gap values were 0.52 eV, 0.56 eV and 0.4 eV as iron, cobalt and nickel doped singlr-layer phosphorene, respectively.Nearest neighbor phosphorus atoms appeared electronic aggregation phenomenon at around iron, cobalt and nickel doped; because of iron, cobalt and nickel have two electrons in 4S orbit and phosphorus atoms are easier to get electrons