Related papers: Structural, electronic and intrinsic transport in …
Two-dimensional metals, such as graphene, have undergone extensive exploration, with graphene exhibiting a metallic response limited to the infrared spectral range. Overcoming the challenge of extending the electron mobility in…
We explore electron transport properties for the model of benzene-1, 4-dithiolate (BDT) molecule and for some other geometric models of benzene molecule attached to two semi-infinite one-dimensional metallic electrodes using the Green's…
Due to the complex interplay of magnetic, structural, electronic, and orbital degrees of freedom, biaxial strain is known to play an essential role in the doped manganites. For coherently strained La(2/3)Ca(1/3)MnO(3) thin films grown on…
We analyze the resonance energy transfer (RET) rate between quantum emitters (QEs) near a phosphorene/SiC interface under the effects of uniaxial strain. Using a low-energy tight-binding model, we describe the electronic structure of…
We explore electron transport properties in molecular wires made of heterocyclic molecules (pyrrole, furan and thiophene) by using the Green's function technique. Parametric calculations are given based on the tight-binding model to…
Theoretical research has been conducted to study how geometry affects charge and spin transport in $\beta\mathrm{12}$ borophene quantum dots, which are confined systems. The study examined two distinct central regions, which included a…
The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the…
Among a huge variety of known two-dimensional materials, some of them have anisotropic crystal structures; examples include so different systems as a few-layer black phoshphorus (phosphorene), beryllium nitride BeN$_4$, van der Waals magnet…
Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects…
Two-dimensional graphene, carbon nanotubes and graphene nanoribbons represent a novel class of low dimensional materials that could serve as building blocks for future carbon-based nanoelectronics. Although these systems share a similar…
Electron transport is studied in surface oxidized single-crystal copper thin films with a thickness of up to 5.6 nm by applying density functional theory and density functional tight binding methods to determine electron transport…
Fundamental insight into lattice dynamics and phonon transport is critical to the efficient manipulation of heat flow, which is one of the appealing thermophysical problems with enormous practical implications. Phosphorene, a novel…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
We show that the conductivity of a two-dimensional electron gas can be intrinsically anisotropic despite isotropic Fermi surface, energy dispersion, and disorder configuration. In the model we study, the anisotropy stems from the interplay…
Anisotropic phonon transport along different lattice directions of two-dimensional (2D) materials has been observed, however, the effect decreases with increasing the thickness beyond a few atomic layers. Here we establish a novel mechanism…
We investigate, based on the tight-binding model and in the linear deformation regime, the strain dependence of the electronic band structure of phosphorene, exposed to a uniaxial strain in one of its principle directions, the normal, the…
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional theory calculations to investigate the interaction of Ca, Mg,…
Binary rutile oxides of 5d metals such as IrO2, stand out as a paradox due to limited experimental studies despite the rich predicted quantum phenomena. Here, we investigate the electrical transport properties of IrO2 by engineering…
Boron phosphide has recently been identified as a potential high hole mobility transparent conducting material. This promise arises from its low hole effective masses. However, BP has a relatively small 2 eV indirect band gap which will…
Recent $\textit{ab initio}$ theoretical calculations of the electrical performance of several two-dimensional materials predict a low-field carrier mobility that spans several orders of magnitude (from 26,000 to 35 cm$^{2}$ V$^{-1}$…