We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS 2 , MoSe 2 , WS 2 , and WSe 2 due to the combination of spin-orbit coupling and lack of inversion symmetry. Two types of calculation are done. First, density functional theory (DFT) calculations based on plane waves that yield large splittings, between 3 and 30 meV. Second, we derive a tight-binding model that permits to address the atomic origin of the splitting. The basis set of the model is provided by the maximally localized Wannier orbitals, obtained from the DFT calculation, and formed by 11 atomiclike orbitals corresponding to d and p orbitals of the transition metal (W, Mo) and chalcogenide (S, Se) atoms respectively. In the resulting Hamiltonian, we can independently change the atomic spin-orbit coupling constant of the two atomic species at the unit cell, which permits to analyze their contribution to the spin splitting at the high symmetry points. We find that-in contrast to the valence band-both atoms give comparable contributions to the conduction band splittings. Given that these materials are most often n-doped, our findings are important for developments in TMD spintronics.

In this work, we present a theoretical study of the transport properties of two finite and parallel armchair graphene nanoribbons connected to two semi-infinite leads of the same material. Using a single Π-band tight binding Hamiltonian and based on Green’s function formalisms within a real space renormalization techniques, we have calculated the density of states and the conductance of these systems considering the effects of the geometric confinement and the presence of a uniform magnetic field applied perpendicularly to the heterostructure. Our results exhibit a resonant tunneling behaviour and periodic modulations of the transport properties as a function of the geometry of the considered conductors and as a function of the magnetic flux that crosses the heterostructure. We have observed Aharonov-Bohm type of interference representing by periodic metal-semiconductor transitions in the DOS and conductance curves of the nanostructures.

We investigate the electronic transport properties of a bilayer graphene flake contacted by two monolayer nanoribbons. Such a finite-size bilayer flake can be built by overlapping two semiinfinite ribbons or by depositing a monolayer flake onto an infinite nanoribbon. These two structures have a complementary behavior, that we study and analyze by means of a tight-binding method and a continuum Dirac model. We have found that for certain energy ranges and geometries, the conductance of these systems oscillates markedly between zero and the maximum value of the conductance, allowing for the design of electromechanical switches. Our understanding of the electronic transmission through bilayer flakes may provide a way to measure the interlayer hopping in bilayer graphene.Comment: 11 pages, 8 figure

Graphene layers have been targeted in the last years as excellent host materials for sensing a remarkable variety of gases and molecules. Such sensing abilities can also benefit other important scientific fields such as medicine and biology. This has automatically led scientists to probe graphene as a potential platform for sequencing DNA strands. In this work, we use robust numerical tools to model the dynamic and electronic properties of molecular sensor devices composed of a graphene nanopore through which DNA molecules are driven by external electric fields. We performed molecular dynamic simulations to determine the relation between the intensity of the electric field and the translocation time spent by the DNA to pass through the pore. Our results reveal that one can have extra control on the DNA passage when four additional graphene layers are deposited on the top of the main graphene platform containing the pore in a 2 × 2 grid arrangement. In addition to the dynamic analysis, we carried electronic transport calculations on realistic pore structures with diameters reaching nanometer scales. The transmission obtained along the graphene sensor at the Fermi level is affected by the presence of the DNA. However, it is rather hard to distinguish the respective nucleobases. This scenario can be significantly altered when the transport is conducted away from the Fermi level of the graphene platform. Under an energy shift, we observed that the graphene pore manifests selectiveness toward DNA nucleobases.