Journal
MODERN PHYSICS LETTERS B
Volume 31, Issue 3, Pages -Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0217984917500178
Keywords
MoS2 nanoribbon; structural stability; magnetic property; first-principles study
Funding
- National Natural Science Foundation (NSF) of China [10704059, 11204232, 11074196, 1374237, 11304383]
- Shannxi Postdoctoral Sustentation Fund, China [2016BSHEDZZ78]
- Fundamental Research Funds for Central Universities [2012jdgz04]
- Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry
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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.
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