The influence of atomic vacancy defects at different concentrations on electronic properties of MoS 2 and WS 2 monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal sp 3 d 5 orbitals and including the spin-orbit coupling. The presence of vacancy defects induces localized states in the bandgap of pristine MoS 2 and WS 2 , which have potential to modify the electronic structure of the systems, depending on the type and concentration of the defects. It is shown that although the contribution of metal (Mo or W) d orbitals is dominant in the formation of midgap states, the sulphur p and d orbitals have also considerable contribution in the localized states, when metal defects are introduced. Our results suggest that Mo and W defects can turn the monolayers into p-type semiconductors, while the sulphur defects make the system a n-type semiconductor, in agreement with ab initio results and experimental observations.

The coherent spin-polarized electron transport through a zigzag-edge graphene flake (ZGF), sandwiched between two semi-infinite armchair graphene nanoribbons, is investigated by means of Landauer-Buttiker formalism. To study the edge magnetism of the ZGF, we use the half-filled Hubbard model within the Hartree-Fock approximation. The results show that the junction acts as a spin filter with high degree of spin polarization in the absence of magnetic electrodes and external fields. By applying a gate voltage the spin-filtering efficiency of this device can be effectively controlled and the spin polarization can reach values as high as 90%.Graphene nanoribbons (GNRs) and graphene junctions are good candidates for electronic and spintronic devices due to high carrier mobility, long spin-relaxation times and lengths, and spin-filtering effect [1][2][3]. In fact, the conduction electrons in carbon-based materials can move very long distances without scattering due to their small spin-orbit coupling and low hyperfine interaction. For instance, in GNRs with zigzag edges, electronic transport is dominated by edge states which have been observed in scanning tunneling microscopy [4]. These states are expected to be spin-polarized and make zigzag-edge GNR (ZGNR) junctions attractive for nanoscale spintronic applications such as spin filters [5][6][7][8][9][10][11][12]. In order to achieve a spintronic device, it is very important to find nonmagnetic materials where a spin-polarized current can be injected and flowed without becoming depolarized. The ground state of ZGNRs has an antiferromagnetic spin configuration where the total spin (S) is zero. However, when the system has different number of A-and B-sublattice sites, the total spin of the ground state is 2S = N A − N B [13] and by appropriate designing, one can form a ferromagnetic spin configuration at the zigzag edges. Most of the previous studies on spinfiltering effects have been focused on the junctions, which consist of ZGNR electrodes.In this letter, a GNR junction which operates as a spin-filter in the absence of an external electric field is presented and the influence of edge atoms on spin transport through the junction will be examined. We also investigate the sensitivity of the spin polarization to the gate voltage to obtain a maximum value for this polarization. An interesting feature of our system is that, in spite of the previous studies, the type of electrodes in this junction is armchair-edge GNR and the central part of the system is a zigzag-edge graphene nanodisk [6,14], as shown in Fig. 1(a). In this junction, the right GNR electrode with a ribbon index n=8 has a width W R =0.86 nm, while the left electrode with a ribbon index n=33 * Electronic address: a-saffar@tpnu.ac.ir has a width W L =3.93 nm. Furthermore, the central region (nanodisk) with a trapezoidal shape consists of N C = 240 carbon atoms and produces a ferromagnetic spin configuration at its edges.We simulate the system depicted in Fig. 1(a) by use of a single-band tight-binding model an...

We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of ab initio calculations to the single-band tight-binding approximation. In addition, the effect of edge states on the electronic properties of AGNR is included in the calculations. Under the assumption that the gas molecules adsorb on the ribbon sites with uniform probability distribution, the applicability of the method is examined for finite concentrations of adsorption of several simple gas molecules (CO, NO, CO2, NH3) on 10-AGNR. We show that the states contributed by the adsorbed CO and NO molecules are quite localized near the center of original band gap and suggest that the charge transport in such systems cannot be enhanced considerably, while CO2 and NH3 molecules adsorption acts as acceptor and donor, respectively. The results of this theory at low gas concentration are in good agreement with those obtained by density-functional theory calculations.