Related papers: Thermal Transport in MoS$_2$ from Molecular Dynami…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
The possibility of tuning the vibrational properties and the thermal conductivity of layered van der Waals materials either chemically or mechanically paves the way to significant advances in nanoscale heat management. Using…
The ultimate limitations on carrier mobilities in metal dichalcogenides, and the dynamics associated with carrier relaxation, are unclear. We present measurements of the frequency-dependent conductivity of multilayer dichalcogenide MoS2 by…
The study of heat transport in low-dimensional oscillator lattices presents a formidable challenge. Theoretical efforts have been made trying to reveal the underlying mechanism of diversified heat transport behaviors. In lack of a unified…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a single-layer MoS2, WS2, and black phosphorus as channel…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Recent studies showed that the in-plane and inter-plane thermal conductivities of two-dimensional (2D) MoS2 are low, posing a significant challenge in heat management in MoS2-based electronic devices. To address this challenge, we design…
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…
Layering two-dimensional van der Waals materials provides unprecedented control over atomic placement, which could enable tailoring of vibrational spectra and heat flow at the sub-nanometer scale. Here, using spatially-resolved ultrafast…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar…
Topological materials are often associated with exceptional thermoelectric properties. Orthorhombic BaMnSb2 is a topological semimetal consisting of alternating layers of Ba, Sb, and MnSb. A recent experiment demonstrates that BaMnSb2 has a…
After the discovery of graphene, there have been tremendous efforts in exploring various layered two-dimensional (2D) materials for their potential applications in electronics, optoelectronics, as well as energy conversion and storage. One…
Molybdenum disulfide is considered as one of the most promising two-dimensional semiconductors for electronic and optoelectronic device applications. So far, the charge transport in monolayer molybdenum disulfide is dominated by extrinsic…
Molybdenum disulfide (MoS$_2$) is a prototypical layered transition-metal dichalcogenide whose electrocatalytic performance is governed by a delicate balance between crystallinity, defect density, and electronic conductivity. Here we report…
In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic…
Layered transition metal dichalcogenides display a wide range of attractive physical and chemical properties and are potentially important for various device applications. Here we report the electronic transport and device properties of…
The electrical and thermal behavior of nanoscale devices based on two-dimensional (2D) materials is often limited by their contacts and interfaces. Here we report the temperature-dependent thermal boundary conductance (TBC) of monolayer…