Related papers: Thermal Transport in MoS$_2$ from Molecular Dynami…
Multilayer MoS2 possesses highly anisotropic thermal conductivities along in-plane and cross-plane directions that could hamper heat dissipation in electronics. With about 9% cross-plane compressive strain created by hydrostatic pressure in…
Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…
An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 2H, 1T and 1T' single-layer MoS2 (SL…
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…
Molybdenum disulfide (MoS$_2$) is one of the most broadly utilized solid lubricants with a wide range of applications, including but not limited to those in the aerospace/space industry. Here we present a focused review of solid lubrication…
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…
It has recently been demonstrated that MoS2 with irregular interlayer rotations can achieve an extreme anisotropy in the lattice thermal conductivity (LTC), which is for example of interest for applications in waste heat management in…
We demonstrate monolayer MoS2 grown by chemical vapor deposition (CVD) with transport properties comparable to those of the best exfoliated devices over a wide range of carrier densities (up to ~10^13 1/cm^2) and temperatures (80-500 K).…
Transition metal dichalcogenides (TMDCs) are promising materials for applications in nanoelectronics and correlated fields, where their metallic edge states play a fundamental role in the electronic transport. In this work, we investigate…
Inspired by some recent molecular dynamics (MD) simulations and experiments on suspended graphene nanoribbons, we study a simplified model where the atoms are disposed in a rectangular lattice coupled by nearest neighbor interactions which…
Heterostructures comprising of silicon (Si), molybdenum disulfide (MoS${_2}$) and graphene are investigated with respect to the vertical current conduction mechanism. The measured current-voltage (I-V) characteristics exhibit temperature…
The present work refers to a simulation study on nanoconfined polymers in polymer-MoS 2 nanocomposites as a function of MoS 2 -MoS 2 interlayer separation. We indeed apply reverse nonequlibrium molecular dynamics simulations (RNEMD) to…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
Improving carrier mobilities of two-dimensional (2D) semiconductors is highly sought after. Recently, Ng. et al. [1] reported rippled molybdenum disulfide (MoS$_2$) transistors on bulged silicon nitride (SiN$_x$) substrates that exhibit…
Fundamentally understanding lattice dynamics and thermal transport behavior in liquid-like, partially occupied compounds remains a long-standing challenge in condensed matter physics. Here, we investigate the microscopic mechanisms…
Recent success in the growth of monolayer MoS$_2$ via chemical vapor deposition (CVD) has opened up prospects for the implementation of these materials into thin film electronic and optoelectronic devices. Here, we investigate the…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
Amorphous molybdenum silicide compounds have attracted significant interest for potential device applications, particularly in single-photon detector. In this work, the temperature-dependent resistance and magneto-resistance behaviors were…
We present a device scheme to explore mesoscopic transport through molybdenum disulfide (MoS$_2$) constrictions using photodoping. The devices are based on van-der-Waals heterostructures where few-layer MoS$_2$ flakes are partially…
Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…