相关论文: Inter-base Electronic Coupling for transport throu…

Hexagonal boron nitride ($\it h$-BN) exhibits dominant $\pi$-bands near the Fermi level, similar to graphene. However, unlike graphene, where tight-binding (TB) models accurately reproduce band edges near the $K$ and $K^{\prime}$ points in…

We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated…

This paper aims at a comprehensive understanding on the novel elastic property of double-stranded DNA (dsDNA) discovered very recently through single-molecule manipulation techniques. A general elastic model for double-stranded biopolymers…

We study the charge conductivity in one-dimensional prototype models of interacting particles, such as the Hubbard and the t-V spinless fermion model, when coupled to some external baths injecting and extracting particles at the boundaries.…

In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…

We investigate the extended $t$-$J$ model on honeycomb lattices with next-nearest-neighbor (NNN) electron hopping $t'$ and superexchange coupling $J'=(t'/t)^2 J$ using large-scale density-matrix renormalization group (DMRG) simulations and…

In our report we consider two weakly coupled Schr\"odinger equations as a model of the interchain energy transport in the DNA double-helix. We use the reduction of the Yakushevich-type model considering the torsional dynamics of the DNA. In…

Charge is transported through superconducting SSS single-electron transistors at finite bias voltages by a combination of coherent Cooper-pair tunneling and quasiparticle tunneling. At low transport voltages the effect of an ``odd''…

We describe the low-temperature optical conductivity as a function of frequency for a quantum-mechanical system of electrons that hop along a polymer chain. To this end, we invoke the Su-Schrieffer-Heeger \emph{tight-binding} Hamiltonian…

Using the Constrained Path Monte Carlo (CPMC) method, we simulated the two-dimensional, three-band Hubbard model to study pairing, charge, and spin correlations as a function of electron and hole doping and the Coulomb repulsion $V_{pd}$…

Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…

The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…

Charge transfer can take place along double helical DNA over distances as long as 30 nanometers. However, given the active role of the thermal environment surrounding charge carriers in DNA, physical mechanisms driving the transfer process…

We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $MX_2$ ($M$=Mo, W; $X$=S, Se, Te). As the conduction and valence band edges are predominantly…

Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…

Connections between the electron eigenstates and conductivity of one-dimensional disordered electron systems is studied in the framework of the tight-binding model. We show that for weak disorder only part of the states exhibit resonant…

We performed a series of theoretical transport studies on Y-branch electron waveguides which are embedded in mid-size armchair graphene nanoribbons (AGNRs). Non-equilibrium Greens function (NEGF) with different approximations of…

Optical conductivity in molecular semiconductors is suppressed in the terahertz region, featuring the displaced Drude peak that reflects carriers' transient localization (TL) by slow intermolecular vibrations. Meanwhile, recent computations…

The transport through a quantum-scale device may be characterized by the transmission eigenvalues. These values constitute a junction PIN code where, for example, in single-atom metallic contacts the number of transmission channels is also…

The density of states, even for a perfectly ordered tight-binding model, can exhibit a tail-like feature at the top of the band, provided the hopping integral falls off in space slowly enough. We apply the coherent potential approximation…