相关论文: Monolayer enhanced thermoelectric properties compa…
A high power factor and low lattice thermal conductivity are two essential ingredients of highly efficient thermoelectric materials. Although monolayers of transition metal dichalcogenides possess high power factors, high lattice thermal…
In this paper, the electrical transport, thermal transport, and thermoelectric properties of three new Janus STe$_{2}$, SeTe$_{2}$, and Se$_{2}$Te monolayers are systematically studied by first-principles calculations, as well as the…
The investigation of thermal transport properties of novel two dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this…
We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3--9 nm), doping densities ($10^{18}$--$10^{20}$ cm$^{-3}$),…
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…
In a latest experimental advance, graphene-like and insulating BeO monolayer was successfully grown over silver surface by molecular beam epitaxy (ACS Nano 15(2021), 2497). Inspired by this accomplishment, in this work we conduct…
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics simulations. Unlike carbon nanotubes, these SiGe nanotubes…
The thermoelectric properties of nanostructured silicon are not fully understood despite their initial promise. While the anomalously low thermal conductivity has attracted much work, the impact of nanostructuring on the power factor has…
Nanostructured composites and nanowire arrays of traditional thermoelectrics like Bi, Bi(1-x)Sb(x) and Bi(2)Te(3) have metallic Rashba surface spin-orbit bands featuring high mobilities rivaling that of the bulk for which topological…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
The search for semiconductors with high thermoelectric figure of merit has been greatly aided by theoretical modeling of electron and phonon transport, both in bulk materials and in nanocomposites. Recent experiments have studied…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
Transition Metal Dichalcogenide (TMD) monolayers have most widely studied due to their unique physical properties. Recently, Janus TMD Monolayer MoSSe with sandwiched S-Mo-Se structure has been synthesized by replacing the top S atomic…
The hydrostatic pressure induced changes in the transport properties of monolayer (ML) MoS$_2$ have been investigated using first-principles density functional theory based calculations. The application of pressure induces shift in the…
We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The…
Monolayer hexagonal boron nitride is a prototypical planar 2-dimensional system material and has been the subject of many investigations of its exceptional vibrational, spectroscopic and transport properties. The lattice thermal…
Electrical and thermal properties of atomically thin two-dimensional (2D) materials are affected by their environment, e.g. through remote phonon scattering or dielectric screening. However, while it is known that mobility and thermal…
Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…
Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…