摘要
Abstract
In this work,the structural stabilities,band structures,densities of states and charge density differences of iron,cobalt and nickel doped single-layer phosphorene are studied by first principles method.The research can be mainly divided into following results,the adsorption stability of cobalt adsorption in top of phosphorus position is stronger than those of iron and nickel in the adsorption systems;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 better regulate the energy band structure,so we can get controllable performance of semiconductor materials.The band gap values were 0.52,0.56 and 0.4 eV as iron,cobalt and nickel doped single-layer phosphorene,respectively.The nearest neighbor phosphorus atoms around iron,cobalt and nickel dopings appear electronic aggregation phenomenon;because of iron,cobalt and nickel have two electrons in 4S orbit and phosphorus atoms are easier to get electrons.关键词
磷烯/掺杂/能带结构/第一性原理Key words
Phosphorene/Doped/Band structures/First-principles分类
数理科学
