Mechanical and Electronic Properties of MoS2 Nanoribbons and Their Defects

By C. Ataca, H. Sahin, E. Aktürk, S. Ciraci. 2010

448 citations recorded by the source corpus.

We present our study on atomic, electronic, magnetic, and phonon properties of the one-dimensional honeycomb structure of molybdenum disulfide (MoS2) using the first-principles plane wave method. Calculated phonon frequencies of bare armchair nanoribbon reveal the fourth acoustic branch and indicate the stability. Force constant and in-plane stiffness calculated in the harmonic elastic deformation range signify that the MoS2 nanoribbons are stiff quasi one-dimensional structures, but not as strong as graphene and BN nanoribbons. Bare MoS2 armchair nanoribbons are nonmagnetic, direct band gap semiconductors. Bare zigzag MoS2 nanoribbons become half-metallic as a result of the (2 × 1) reconstruction of edge atoms and are semiconductor for minority spins, but metallic for the majority spins. Their magnetic moments and spin-polarizations at the Fermi level are reduced as a result of the passivation of edge atoms by hydrogen. The functionalization of MoS2 nanoribbons by adatom adsorption and vacancy defect cre...

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/d6f5560013b6cb2d1d524870b509c7fb5073d4c8

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In Materials Chemistry

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