相关论文: Anisotropic in-plane lattice thermal conductivity …
Rhenium disulfide (ReS2) is a unique TMDC with a strong in-plane anisotropy and weak interlayer coupling. The pronounced anisotropy in the thermal conductivity observed in bulk ReS2 flakes (exceeding 60 nm) makes them valuable for…
Two distinct stacking orders in ReS2 are identified without ambiguity and their influence on vibrational, optical properties and carrier dynamics are investigated. With atomic resolution scanning transmission electron microscopy (STEM), two…
In two-dimensional materials, structure difference induces the difference in phonon dispersions, leading to the anisotropy of in-plane thermal transport. Here, we report an exceptional case in layered PdSe2, where the bonding, force…
Cross-plane heat transport is a critical bottleneck for van der Waals (vdW) electronics, yet its microscopic governing principles remain elusive. We demonstrate that stacking order is an effective control knob for cross-plane phonon…
Various two-dimensional (2D) materials with graphene-like buckled structure emerge, and the $\beta$-phase AsP monolayer has been recently proposed to be thermodynamically stable from first-principles calculations. The studies of thermal…
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 $\mathrm{Bi_2Te_3}$…
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…
Unidirectional in-plane structural anisotropy in Rhenium-based transition metal dichalcogenides (TMDs) introduces a new class of 2-D materials, exhibiting anisotropic optical properties. In this work, we perform temperature dependent,…
In this study, we calculate the $T$=300 K scattering and thermoelectric transport properties of rhombohedral GeTe using first-principles modeling. The room-temperature phase of GeTe has a layered structure, with cross-plane and in-plane…
The low in-plane symmetry in layered 1T'-ReS$_2$ results in strong band anisotropy, while its manifestation in the electronic properties is challenging to resolve due to the lack of effective approaches for controlling the local current…
We report that intrinsic transport and magnetic properties, and their anisotropy from high quality single crystal $CaFe_2As_2$. The resistivity anisotropy ($\rho_c/\rho_{ab}$) is $\sim 50 $, and less than 150 of $BaFe_2As_2$, which arises…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…
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 elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
Stacking polymorphism is a common characteristic of van der Waals layered materials and can substantially modify their physical properties. Here, based on first-principles calculations combined with electron and phonon transport theories,…
This work systematically investigates the potential of the hybrid anion semiconductor AgBiSCl2 for photovoltaic and thermoelectric applications, aiming to provide theoretical guidance for high-performance energy conversion devices.…
We study the magnetic and lattice contributions to the thermal conductivity of electrically insulating strongly spin-orbit coupled magnetically ordered phases on a two-dimensional honeycomb lattice using the Kitaev-Heisenberg model.…
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio}…
The structural and thermal properties of bulk Td-WTe2 have been studied by using first-principles calculations. We find that the lattice thermal conductivity of WTe2 is anisotropic, with the highest value along a-axis and lowest one along…
Thermal properties of molybdenum disulfide (MoS$_2$) have recently attracted attention related to fundamentals of heat propagation in strongly anisotropic materials, and in the context of potential applications to optoelectronics and…