Mechanical and electronic properties of MoS2 nanoribbons and their defects
Journal of Physical Chemistry C
Please cite this item using this persistent URLhttp://hdl.handle.net/11693/21987
We present our study on atomic, electronic, magnetic, and phonon properties of the one-dimensional honeycomb structure of molybdenum disulfide (MoS 2) 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 creation are also studied. The nonmagnetic armchair nanoribbons attain net magnetic moment depending on where the foreign atoms are adsorbed and what kind of vacancy defect is created. The magnetization of zigzag nanoribbons due to the edge states is suppressed in the presence of vacancy defects. © 2011 American Chemical Society.
- Research Paper 
Showing items related by title, author, creator and subject.
Kutlu E.; Narin P.; Atmaca G.; Sarikavak-Lisesivdin B.; Lisesivdin S.B.; Özbay E. (Elsevier Ltd, 2016)β-Si3N4 is used as the gate dielectric for surface passivation in GaN-based, high-electron mobility transistors(HEMTs). In this study, the electrical and optical characteristics of the hexagonal β-Si3N4 crystal structure ...
Bio-based polymer nanocomposites based on layered silicates having a reactive and renewable intercalant Albayrak O.; Şen, S.; Çaylbox G.; Ortaç, B. (2013)Soybean oil-based polymer nanocomposites were synthesized from acrylated epoxidized soybean oil (AESO) combined with styrene monomer and montmorillonite (MMT) clay by using in situ free radical polymerization reaction. ...
Mechanical, electronic, and optical properties of the A<inf>4</inf>B<inf>6</inf> layered ferroelectrics: Ab initio calculation Koc H.; Simsek, S.; Palaz, S.; Oltulu O.; Mamedov, A.M.; Ozbay, E. (Wiley-VCH Verlag, 2015)We have performed a first principles study of the structural, elastic and electronic properties of orthorhombic SnS and GeS compounds using the density functional theory within the local density approximation. The second-order ...