DFT Studies of Magnetic Properties of MoS(Se) Nanoribbons

DFT Studies of Magnetic Properties of MoS(Se) Nanoribbons
Ludmiła Szulakowska, Paweł Potasz, Arkadiusz Wójs
Wrocław University of Technology, ul. Wybrzeże Wyspiańskiego 27 50-370, Wrocław, Poland
We study the electronic structure and magnetic properties of MoS2, MoSSe and MoSe2
nanoribbons (NRs), belonging to low-dimensional transition metal dichalcogenide crystals.
Their structure consists of layer of molybdenum atoms enclosed within two sulphur (selenium)
planes with the atoms hexagonally packed within layers [1]. The electronic properties of
MoS(Se)2 can be efficiently tuned by their ‘S-edge’ or ‘Mo-edge’ type, which account for their
metallic, semi-metallic or semiconducting behaviour [1-2]. Edge termination has as well proved
to strongly affect the magnetic properties of NRs [4]. Local defect-induced magnetism on edges
in MoS2 nanostructures has also been studied [5].
We consider crystals with different sulphur and selenium coverage percentages, both on edges
and in the center of NRs. Armchair-edged and zigzag-edged structures of different widths and
various atom terminations are considered. The nanostructures’ geometry has been optimised
within density functional theory (DFT) methods and their electronic properties have been
analysed. Spin-resolved calculations have been performed to investigate the effect of edge Hpassivation on spin-polarisation and magnetic moments of NRs [4].
[1] H. Pan, and Y. Zhang, J. Mater. Chem., 22 7280 (2012).
[2] C. Ataca, H. Sahin, E. Akturk, and S. Ciraci, J. Phys. Chem. C 115, 3934–3941 (2011).
[3] F. Ouyang, Z. Yang, X. Ni, N. Wu, Y. Chen, and X. Xiong, Appl. Phys. Lett. 104, 71901
(2014).
[4] E. Erdogan, I.H. Popov, A.N. Enyashin, and G. Seifert, Eur. Phys. J. B 85 (2012).
[5] R. Shidpoura, and M. Manteghian, Nanoscale, 2, 1429–1435 (2010).