Related papers: Design of efficient vdW thermionic heterostructure…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
Very recently, a new graphene-like crystalline, hole-free, 2D-single-layer carbon nitride C3N, has been fabricated by polymerization of 2,3-diaminophenazine and used to fabricate a field-effect transistor device with an on-off current ratio…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
Studies of the structural, electronic, and optical characteristics of the interfaces between graphene and ZnO polar surfaces is carried out using first-principles simulations. At the interface, a strong van der Waals force is present, and…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…
The lattice thermal expansion and conductivity in bulk Mo and W-based transition metal dichalcogenides are investigated by means of density functional and Boltzmann transport theory calculations. To this end, a recent van der Waals density…
Recent observations of large unconventional spin-orbit torques in van der Waals (vdW) materials are driving intense interest for energy-efficient spintronic applications. A key limitation of ferromagnet (FM)/vdW heterostructures is their…
We draw motivation from recent experimental studies and present a comprehensive study of magnetothermoelectric transport in a graphene monolayer within the linear response regime. We employ the modified Kubo formalism developed for thermal…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
We present a theoretical study of electronic and thermal transport in polycrystalline heterostructures combining graphene (G) and hexagonal boron nitride (hBN) grains of varying size and distribution. By increasing the hBN grain density…
Ultrafast electron thermalization - the process leading to Auger recombination, carrier multiplication via impact ionization and hot carrier luminescence - occurs when optically excited electrons in a material undergo rapid…
In this article we review recent work on van der Waals (vdW) systems in which at least one of the components has strong spin-orbit coupling. We focus on a selection of vdW heterostructures to exemplify the type of interesting electronic…
The electronic and thermal transport properties have been systematically investigated in monolayer C$_4$N$_3$H with first-principles calculations. The intrinsic thermal conductivity of monolayer C$_4$N$_3$H was calculated coupling with…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
Heavy fermion systems, traditionally realized in rare-earth compounds with limited tunability, have hindered systematic exploration of correlated quantum phenomena. Here, we introduce a general strategy for engineering heavy fermions in…
Building two-dimensional (2D) van der Waals (vdW) heterostructures and enhancing their properties through strain engineering unlocks new applications for their constituent materials. In this study, we present a comprehensive…
Transport in photoactive graphene heterostructures, originating from the dynamics of photogenerated hot carriers, is governed by the processes of thermionic emission, electron-lattice thermal imbalance and cooling. These processes give rise…
Being used in optoelectronic devices as ultra-thin conductor-insulator junctions, detailed investigations are needed about how exactly h-BN and graphene hybridize. Here, we present a comprehensive ab initio study of hot carrier dynamics…
In this work, we investigate thermoelectric properties of junctions consisting of two partially overlapped graphene sheets coupled to each other in the cross-plane direction. It is shown that because of the weak van-der Waals interactions…
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…