掺杂对单层二硫化钼吸附砷烷分子特性的影响

摘要

采用基于密度泛函理论的第一性原理方法,研究了掺杂的单层二硫化钼(MoS2)对砷烷分子(AsH3)吸附特性.讨论了砷烷分子在本征二硫化钼上不同位置对吸附特性的影响.针对本征二硫化钼对砷烷吸附较弱,对单层二硫化钼进行掺杂,通过硅原子(Si)取代晶胞中的硫原子(S)来实现吸附增强.计算结果显示,相比于本征二硫化钼层,掺杂Si的二硫化钼对砷烷分子具有更优良的吸附特性;具有更小的吸附高度,更小的吸附能,更显著的电荷转移,以及与砷烷分子间更强的相互作用.这些研究结果为单层二硫化钼在对环境气体的吸附应用提供了理论基础.%The adsorption properties of arsenic gas molecules (AsH3 ) on monolayer doped MOS2 were investiga-ted by using the first-principles calculations method based on density functional theory.And,the impacts of dif-ferent adsorption sites in the intrinsic monolayer MoS2 on arsenic molecules were discussed.To improve the poor absorption of intrinsic MoS2 ,silicon atoms were introduced by replacing one of the sulfur atoms (S) in the unit cell.The calculated results demonstrated that Si-doped monolayer MOS2 has more excellent adsorption properties for arsine molecules than the intrinsic monolayer MOS2 ,such as lower adsorption height,smaller ad-sorption energy,more charge transfer,and stronger interacting with arsine molecules.These provide theoretical fundamentals for adsorption applications of monolayer MOS2 on environmental gases.