We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene lattice gets destroyed at the edges making the ground state of the zigzag GNRs a high spin state, whereas the ground state of the armchair GNRs remains a singlet. Our calculations of charge and spin densities suggest that, although the electron density prefers to accumulate on the edges, instead of spin polarization, the up and down spins prefer to mix throughout the GNR lattice. While the many body charge gap results in insulating behavior for both kinds of GNRs, the conduction upon application of electric field is still possible through the edge channels because of their high electron density. Analysis of optical states suggest differences in quantum efficiency of luminescence for zigzag and armchair GNRs, which can be probed by simple experiments.
We have performed a combined experimental and theoretical study of the molecular system of 1,2-diphenylacetylene. The occurrence of two different geometries of the molecule in the crystal structure, one being planar and the other tilted by approximately 6 degrees , has been investigated in relation to the nature of the acetylenic linker. The experimental charge density analysis shows that the acetylenic linker exhibits a noncylindrical density reminiscent of the strong conjugation present in the molecule. The pi-orbitals of the acetylenic linker derived from density functional theory (DFT) calculations are found to sustain a variety of conjugation lengths between the phenyl rings, thereby giving flexibility to the molecule to arrange itself in various packing conformations in the crystal. It is interesting that the energy involved for such distortions is only kBT, allowing several polymorphic forms of the crystal structure as reported in the literature. The distortions entertained by the molecule and the corresponding changes in the charge density distribution and energy are all relevant to molecular electronics.
The effect of electric field, applied on systems in the nanoscale regime has attracted a lot of research in recent times. We highlight some of the recent results in the field of single molecule electronics and then move on to focus on some of our own results in this area.We have first shown how important it is to obtain the spatial profile of the external bias potential across the system, and how this would change in the presence of electron-electron interactions. We have also studied different kinds of insulators in the presence of the spatially varying external bias, and have explicitly shown that a two sublattice structure, caused either by a lattice distortion, or by the presence of substituents with strong dipolar nature, can result in negative differential resistance (NDR) in the transport characteristics. We also find this to be true in case of correlated insulators. Additionally, we have shown clear NDR behavior in a correlated double quantum dot by tuning the electron-electron interaction strength in the system.
We report on the possibility for a spin valve effect driven by edge defect engineering of zigzag graphene nanoribbons. Based on a mean-field spin unrestricted Hubbard model, electronic band structures and conductance profiles are derived, using a self-consistent scheme to include gateinduced charge density. The use of an external gate is found to trigger a semiconductor-metal transition in clean zigzag graphene nanoribbons, whereas it yields a closure of the spin-split bandgap in the presence of Klein edge defects. These features could be exploited to make novel charge and spin based switches and field effect devices.
We have studied the feasibility of electron conduction in azulene molecule and compared with that in its isomer naphthalene. We have used non-equilibrium Green's function formalism to measure the current in our systems as a response of the external electric field. Parallely we have performed the Gaussian calculations with electric field in the same bias window to observe the impact of external bias on the wave functions of the systems. We have found that the conduction of azulene is higher than that of naphthalene inspite of its intrinsic donor-acceptor property, which leads a system to more insulating state. Due to stabilization through charge transfer the azulene system can be fabricated as a very effective molecular wire. Our calculations show the possibility of huge device application of azulene in nano-scale instruments.
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