Nonequilibrium electron charging in carbon-nanotube-based molecular bridges

We evidence the importance of electron charging under nonequilibrium conditions for carbon-nanotube-based molecular bridges, using a self-consistent Green's function method with an extended Huckel Hamiltonian and a three-dimensional Poisson solver. Our analysis demonstrates that such feature is highly dependent on the chirality of the carbon nanotube as well as on the type of the contact metal, conditioning in a nongeneralized way the system's conduction mechanism. Based on its impact on transport, we argue that self-consistency is essential for the current-voltage calculations of semiconducting nanotubes, whereas less significant in the case of metallic ones.Comment: 4 pages, 4 figure

Atomistic quantum transport modeling of metal-graphene nanoribbon heterojunctions

We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the one-dimensional electrostatics along the ribbon length. Band-bending and doping effects strongly influence the transport properties, giving rise to conductance asymmetries and a selective suppression of the subband formation. Junction electrostatics and p-type characteristics drive the conduction mechanism in the case of high work function Au, Pd and Pt electrodes, while contact resistance becomes dominant in the case of Al.Comment: 4 pages, 5 figure

Theoretical study of the role of metallic contacts in probing transport features of pure and defected graphene nanoribbons

Understanding the roles of disorder and metal/graphene interface on the electronic and transport properties of graphene-based systems is crucial for a consistent analysis of the data deriving from experimental measurements. The present work is devoted to the detailed study of graphene nanoribbon systems by means of self-consistent quantum transport calculations. The computational formalism is based on a coupled Schrödinger/Poisson approach that respects both chemistry and electrostatics, applied to pure/defected graphene nanoribbons (ideally or end-contacted by various fcc metals). We theoretically characterize the formation of metal-graphene junctions as well as the effects of backscattering due to the presence of vacancies and impurities. Our results evidence that disorder can infer significant alterations on the conduction process, giving rise to mobility gaps in the conductance distribution. Moreover, we show the importance of metal-graphene coupling that gives rise to doping-related phenomena and a degradation of conductance quantization characteristics

Insulator-metal transition in biased finite polyyne systems

A method for the study of the electronic transport in strongly coupled electron-phonon systems is formalized and applied to a model of polyyne chains biased through metallic Au leads. We derive a stationary non equilibrium polaronic theory in the general framework of a variational formulation. The numerical procedure we propose can be readily applied if the electron-phonon interaction in the device hamiltonian can be approximated as an effective single particle electron hamiltonian. Using this approach, we predict that finite polyyne chains should manifest an insulator-metal transition driven by the non-equilibrium charging which inhibits the Peierls instability characterizing the equilibrium state.Comment: to appear at EPJ

Local Coordination Modulates the Reflectivity of Liquefied Si-Ge Alloys

The properties of liquid Si-Ge binary systems at melting conditions deviate from those expected by the ideal alloy approximation. Particularly, a non-linear dependence of the dielectric functions occurs with the reflectivity of liquid Si-Ge being 10\% higher at intermediate Ge content than in pure Si or Ge. Using \textit{ab initio} methodologies, we revealed a direct correlation between reflectivity and atomic coordination, discovering that Si-Ge's higher local coordination drives the aforementioned optical behavior. These findings extend the physical understanding of liquefied semiconductors and hold the promise of further generalization

Electron backscattering from stacking faults in SiC by means of \textit{ab initio} quantum transport calculations

We study coherent backscattering phenomena from single and multiple stacking faults (SFs) in 3C- and 4H-SiC within density functional theory quantum transport calculations. We show that SFs give rise to highly dispersive bands within both the valance and conduction bands that can be distinguished for their enhanced density of states at particular wave number subspaces. The consequent localized perturbation potential significantly scatters the propagating electron waves and strongly increases the resistance for $n$-doped systems. We argue that resonant scattering from SFs should be one of the principal degrading mechanisms for device operation in silicon carbide.Comment: 5 pages, 4 figure