相关论文: First-principles quantum transport modeling of the…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
Graphene nanoribbons (GNRs) have attracted a strong interest from researchers worldwide, as they constitute an emerging class of quantum-designed materials. The major challenges towards their exploitation in electronic applications include…
The Seebeck coefficient is an important quantity in determining the thermoelectric efficiency of a material. Phosphorene is a two-dimensional material with a puckered structure, which makes its properties anisotropic. In this work, a…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…
The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, and amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully selfconsistent GW approximation.…
Non-equilibrium transport and phonon branch-resolved size effects in single-layer graphene materials are studied under a multi-temperature kinetic model, which is developed for capturing the branch-dependent electron-phonon coupling.…
In the present work, we theoretically analyze the steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. Thermally induced charge current in the system is explored using a nonequilibrium Green's…
We theoretically investigate the spin-dependent transport for the system of an armchair-edge graphene nanoribbon (AGNR) between two ferromagnetic (FM) leads with arbitrary polarization directions at low temperatures, where a magnetic…
We present the first in a series of microscopic studies of electrical transport through individual molecules with metallic contacts. We view the molecules as ``heterostructures'' composed of chemically well-defined atomic groups, and…
Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum…
The thermoelectric properties of quantum dot arrays (QDAs) embedded in nanowires connected to electrodes are studied theoretically in the Coulomb blockade regime. A Hurbbard-Anderson model is used to simulate the electronic contribution to…
In a number of current experiments in the field of spin-caloritronics a temperature gradient across a nanostructured interface is applied and spin-dependent transport phenomena are observed. However, a lack in the interpretation and…
The thermoelectric properties of 54 different group 4 half-Heusler (HH) alloys have been studied from first principles. Electronic transport was studied with density functional theory using hybrid functionals facilitated by the $\mathbf{k}…
Using density functional theory and non-equilibrium Greens function technique, we performed theoretical investigations on the transport properties of several ZAZ SiNRs junctions,a similar kind of silicene molecules junction combined by…
We study theoretically electron interference in a Mach--Zehnder-like geometry formed by four zigzag graphene nanoribbons (ZGNRs) arranged in parallel pairs, one on top of the other, such that they form intersection angles of 60$^\circ$.…
We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by…
This study investigates the band inversion of flat bands in zigzag graphene nanoribbons (ZGNRs) using a tight-binding model. The band inversion results from symmetry breaking in the transverse direction, achievable through deposition on…
The thermoelectric properties of a semiconduct quantum dot chain (SQDC) connected to metallic electrodes are theoretically investigated in the Coulomb blockade regime. An extended Hubbard model is employed to simulate the SQDC system…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
We study the transport property for armchair-edge graphene nanoribbons (AGNRs) with an adatom coupling to a semi-infinite quantum wire. Using the nonequilibrium Green's function approach with tight-binding approximation, we demonstrate that…