相关论文: Atomistic Green's Function Method supported by ab …

Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have…

In linear perturbation theory, all information about the growth of structure is contained in the Green's function, or equivalently, transfer function. These functions are generally computed using numerical codes or by phenomenological…

We present a comprehensive study of the spectral and transport properties in the Anderson--Holstein model both in and out of equilibrium using the functional renormalization group (FRG). We show how the previously established machinery of…

Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…

Motivated by recent experimental refinements of stellar reaction rates, we establish a non-perturbative Green's function formalism based on the exact solution of the Dyson equation for sub-barrier proton-nucleus resonant scattering. By…

We report on a theoretical study of inelastic quantum transport in $(3m,0)$ carbon nanotubes. By using a many-body description of the electron-phonon interaction in Fock space, a novel mechanism involving optical phonon emission…

We describe an implementation of ab-initio methodology to compute inelastic shot noise signals due to electron-vibration scattering in nanoscale junctions. The method is based on the framework of non-equilibrium Keldysh Green's functions…

We study time-dependent electron transport and quantum noise in a ballistic graphene field effect transistor driven by an ac gate potential. The non-linear response to the ac signal is computed through Floquet theory for scattering states…

We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…

Charge and thermal conductivities are the most important parameters of carbon nanomaterials as candidates for future electronics. In this paper we address the effects of Anderson type disorder in long semiconductor carbon nanotubes (CNTs)…

Steady-state thermal transport in nanostructures with dimensions comparable to the phonon mean-free-path is examined. Both the case of contacts at different temperatures with no internal heat generation and contacts at the same temperature…

We have developed a theoretical formalism to investigate the contribution of fluctuation of Coulomb interaction to the shot noise based on Keldysh non-equilibrium Green's function method. We have applied our theory to study the behavior of…

By using nonequilibrium Green's functions and the equation of motion method, we formulate a self-consistent field theory for the electron transport through a single molecular junction (SMJ) coupled with a vibrational mode. We show that the…

A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…

We investigate electron and phonon transport through edge disordered zigzag graphene nanoribbons based on the same methodological tool of nonequilibrium Green functions. We show that edge disorder dramatically reduces phonon thermal…

Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh (KBK) formalism…

A first-principle model is proposed to study the electrostatic properties of a double-gated silicon slab of nano scale in the framework of density functional theory. The applied gate voltage is approximated as a variation of the…

Thermal transport of nanocrystalline Si is of great importance for the application of thermoelectrics. A better understanding of the modal thermal conductivity of nanocrystalline Si will be expected to benefit the efficiency of…

The phonon density-of-states (DOS) summarizes the lattice vibrational modes supported by a structure, and gives access to rich information about the material's stability, thermodynamic constants, and thermal transport coefficients. Here, we…

Defects can significantly degrade the thermal conductivity of ThO2, an advanced nuclear fuel material as well as a surrogate for other fluorite-structured materials. We investigate how point defects in ThO2 impact phonon mode-resolved…