Fe、Co、Ni掺杂磷烯的第一性原理研究

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

摘要:

本文基于第一性原理研究了Fe、Co、Ni在P位吸附和掺杂磷烯的稳定性、能带结构、态密度以及差分电荷密度分布.结果表明: 在吸附体系中,Co在P位的吸附的稳定性强于Fe、Ni吸附体系; 在掺杂体系中, Fe、Co、Ni在P位掺杂的的稳定性较强的是Ni掺杂体系.Fe、Co、Ni在P位吸附磷烯,可以较好的调控能带结构, 从而得到可控性能的半导体材料.在P位掺杂Fe、Co、Ni原子的带隙值分别为0.52 eV、0.56 eV、0.4 eV. 在Fe、Co、Ni掺杂位点上,近邻的两个磷原子周围出现了电子聚集的现象;原因在于Fe、Co、Ni 的4s 轨道上都有两电子,而非金属的磷原子较容易得到电子.

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