Feng Nan, Mi Wenbo, Cheng Yingchun, Guo Zaibing, Schwingenschlögl Udo, Bai Haili
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Faculty of Science, Tianjin University , Tianjin 300072, China.
ACS Appl Mater Interfaces. 2014 Mar 26;6(6):4587-94. doi: 10.1021/am500754p. Epub 2014 Mar 11.
Magnetic and electronic properties of Fe4N(111)/MoS2(√3 × √3) superlattices are investigated by first-principles calculations, considering two models: (I) Fe(I)Fe(II)-S and (II) N-S interfaces, each with six stacking configurations. In model I, strong interfacial hybridization between Fe(I)/Fe(II) and S results in magnetism of monolayer MoS2, with a magnetic moment of 0.33 μB for Mo located on top of Fe(I). For model II, no magnetism is induced due to weak N-S interfacial bonding, and the semiconducting nature of monolayer MoS2 is preserved. Charge transfer between MoS2 and N results in p-type MoS2 with Schottky barrier heights of 0.5-0.6 eV. Our results demonstrate that the interfacial geometry and hybridization can be used to tune the magnetism and doping in Fe4N(111)/MoS2(√3 × √3) superlattices.
通过第一性原理计算研究了Fe4N(111)/MoS2(√3×√3)超晶格的磁性和电子性质，考虑了两种模型：(I) Fe(I)Fe(II)-S和(II) N-S界面，每种模型都有六种堆叠构型。在模型I中，Fe(I)/Fe(II)与S之间强烈的界面杂化导致单层MoS2具有磁性，位于Fe(I)顶部的Mo的磁矩为0.33 μB。对于模型II，由于N-S界面键合较弱，未诱导出磁性，单层MoS2的半导体性质得以保留。MoS2与N之间的电荷转移导致p型MoS2，肖特基势垒高度为0.5-0.6 eV。我们的结果表明，界面几何结构和杂化可用于调节Fe4N(111)/MoS2(√3×√3)超晶格中的磁性和掺杂。
