Related papers: First-Principles Study of Lattice Thermal Conducti…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
Non-equilibrium molecular dynamics is used to investigate the heat current due to the atomic lattice vibrations in graphene nanoribbons and nanorings under a thermal gradient. We consider a wide range of temperature, nanoribbon widths up to…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
Designing and searching for a high thermal conductivity material in both bulk and nanoscale is highly demanding for electronics cooling. In this work, we studied the thermal conductivity of 2H-Germanium Carbide(2H-GeC) using first…
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}…
Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…
In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…
The isochoric thermal conductivity of solid nitrogen has been investigated on four samples of different densities in the temperature interval from 20 K to the onset of melting. In alfa-N2 the isochoric thermal conductivity exhibits a…
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 single crystal of ThCr2Si2-type BaPd2As2 was successfully prepared by a self-flux method, and the crystal structure was characterized by X-ray diffraction method with the lattice parameters a = 4.489(2) {\AA} and c = 10.322(3) {\AA}.…
Two-dimensional (2D) semimetals beyond graphene have been relatively unexplored in the atomically-thin limit. Here we introduce a facile growth mechanism for semimetallic WTe2 crystals, then fabricate few-layer test structures while…
Thermal conductivity measurement techniques for materials with nanoscale dimensions require fabrication of very complicated devices or their applicability is limited to a class of materials. Discovery of new methods with high thermal…
The thermophysical properties near the magnetic phase transition point is of great importance in the study of critical phenomenon. Low-dimensional materials are suggested to hold different thermophysical properties comparing to their bulk…
Extremely large magnetoresistance (XMR) was recently discovered in WTe$_2$, triggering extensive research on this material regarding the XMR origin. Since WTe$_2$ is a layered compound with metal layers sandwiched between adjacent…
Both electron and phonon transport properties of single layer MoS2 (SLMoS2) are studied. Based on first-principles calculations, the electrical conductivity of SLMoS2 is calculated by Boltzmann equations. The thermal conductivity of SLMoS2…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
In order to investigate the effects of in-plane strain on the superconductivity of FeSe, epitaxial thin films of FeSe were fabricated on CaF$_2$ substrates. The films are compressed along the a-axis and their superconducting transition…
Very recently, a novel two-dimension (2D) MXene, MoSi$_2$N$_4$, was successfully synthesized with excellent ambient stability, high carrier mobility, and moderate band gap (Science 369, 670, 2020). In this work, the intrinsic lattice…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
The measurements (Phys.Rev.B {\bf 100}, 220504(R) (2019)) do not detect noticeable thermal conductivity in superconducting UTe$_2$ in the T=0 limit. At the same time the same crystals exhibit a large residual density of states comparable…