摘要
研究了磷烯表面吸附非金属原子C、N、O原子的基本物理特性,包括最稳定吸附位置、体系的几何结构和电荷转移情况等,并对计算结果进行了系统的分析.然后分析了磷烯吸附不同的原子后,其体系能带结构的变化和电子态密度随能量变化的规律.通过对磷烯体系的系统分析,发现原子吸附导致磷烯特性发生改变的主要原因是不同原子间的相互作用和各不相同的电子转移.这些理论结论可以为磷烯更深层次的研究提供有效的数据.
Basic physical properties of phosphorene surface adsorption with nonmetal atoms（ C,N,O）,including the most favorable adsorption sites,geometric structure and electron shift have been studied.Data were systematically analyzed. Then,after adatoms adsorbed on the surface of phosphorene,the change of band structure and the variation of electronic density of states with energy were also explored.Through systematic analysis of the phosphorene system,it can be found that adatom adsorption changed the properties of phosphorene because of the interactions between different adatoms and electron shift. It could be useful for future study of phosphorene.
出处
《郑州大学学报（理学版）》
CAS
北大核心
2015年第4期47-51,共5页
Journal of Zhengzhou University:Natural Science Edition
关键词
磷烯
密度泛函理论
吸附位置
能带
电子态密度
phosphorene
density functional theory
adsorption sites
band structure
electronic density of state
