Related papers: First-Principles Study of Lattice Thermal Conducti…
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this…
Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…
An ultralow lattice thermal conductivity of 0.14 W$\cdot$ m$^{-1} \cdot$ K$^{-1}$ along the $\vec b$ axis of As$_2$Se$_3$ single crystals was obtained at 300 K by first-principles calculations involving the density functional theory and the…
The cross-plane thermal conductivity of a type II InAs/GaSb superlattice (T2SL) is measured from 13 K to 300 K using the 3{\omega} method. Thermal conductivity is reduced by up to 2 orders of magnitude relative to the GaSb bulk substrate.…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
Tungsten ditelluride (WTe$_2$) exhibits extremely large and unsaturated magnetoresistance (MR). Due to the large spatially extensions of Te-5p and W-5d orbitals, the electronic properties of WTe$_2$ are sensitive to the lattice structures,…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
Recently, $\mathrm{BaSn_2}$ is predicted to be a strong topological insulator by the first-principle calculations. It is well known that topological insulator has a close connection to thermoelectric material, such as $\mathrm{Bi_2Te_3}$…
We calculate thermal transport in the Falicov-Kimball model on an infinite-coordination-number Bethe lattice. We perform numerical calculations of the thermoelectric characteristics and concentrate on finding materials parameters for which…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Using calculations from first principles we have investigated the lattice thermal conductivity of ideal mono- and bi-layer graphene sheets. Our results demonstrate that the intrinsic thermal conductivity of both mono- and bi-layer graphene…
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…
The lattice thermal conductivity plays a key role in the performance of thermoelectric materials, where the lower values lead to a higher figure of merit values. Two-dimensional group III-VI monolayers such as InTe are promising materials…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
The microscopic physics behind the lattice thermal conductivity of NiTiSn is investigated using first-principles-based anharmonic lattice dynamics. The calcu lated lattice thermal conductivity of bulk materials (5.3 W/m.K) is in good…
In this theoretical study, we investigate the origins of the very low thermal conductivity of tin selenide (SnSe) using ab-initio calculations. We obtained high-temperature lattice thermal conductivity values that are close to those of…
Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based…
Superlattices are promising low-dimensional nanomaterials for thermoelectric technology that is capable of directly converting low-grade heat energy to useful electrical power. In this work, the thermal conductivities of GaAs/Ge…