Width-dependent structural stability and magnetic properties of monolayer zigzag MoS2 nanoribbons

作者：Wen, Yan-Ni; Gao, Peng-Fei; Chen, Xi; Xia, Ming-Gang; Zhang, Yang^*; Zhang, Sheng-Li^*

来源：Modern Physics Letters B, 2017, 31(3): 1750017.

DOI：10.1142/S0217984917500178

• MoS2 nanoribbon
• structural stability
• magnetic property
• first-principles study

First-principles study based on density functional theory has been employed to in a investigate width-dependent structural stability and magnetic properties of monolayer z zigzag MoS2 nanoribbons (ZZ-MoS2 NRs). The width N = 4-6 (the numbers of zigzag Mo-S chains along the ribbon length) are considered. The results show that all studied ZZ-MoS2 NRs are less stable than two-dimensional MoS2 monolayer, exhibiting that a broader width ribbon behaves better structural stability and an inversely proportional relationship between the structural stability (or the ribbon with) and boundary S-Mo interaction. Electronic states imply that all ZZ-MoS2 NRs exhibit magnetic properties, regardless of their widths. Total magnetic moment increases with the increasing width N, which is mainly ascribed to the decreasing S-Mo interaction of the two zigzag edges. In order to confirm this reason, a uniaxial tension strain is applied to ZZ-MoS2 NRs. It has been found that, with the increasing tension strain, the bond length of boundary S-Mo increases, at the same time, the magnetic moment increases also. Our results suggest the rational applications of ZZ-MoS2 NRs in nanoelectronics and spintronics.

• 出版日期2017-1-30
• 单位安康学院; 西安交通大学