Related papers: Density Functional Theory based Study of Chlorine …
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) with unique electrical properties are fascinating materials used for future electronics. However, the strong Fermi level pinning effect at the interface of TMDCs and metal…
We develop a theory for the optical conductivity of doped multilayer graphene including the effects of electron-electron interactions. Applying the quantum kinetic formalism, we formulate a set of pseudospin Bloch equations that governs the…
The surface freezing and surface melting transitions exhibited by a model two-dimensional soft matter system is studied. The behaviour when confined within a wedge is also considered. The system consists of particles interacting via a soft…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
Monolayers of Transition Metal Dichalcogenides (TMDs) are atomically thin two-dimensional crystals with attractive optoelectronic properties, which are promising for emerging applications in nanophotonics. Here, we report on the…
The combination of high-quality Al2O3 dielectric and thiol chemistry passivation can effectively reduce the density of interface traps and Coulomb impurities of WS2, leading to a significant improvement of the mobility and a transition of…
The discovery of graphene has ignited intensive investigation on two dimensional (2D) materials. Among them, transition metal dichalcogenide (TMDC), a typical representative, attracts much attention due to the excellent performance in field…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) based photodetectors have shown great potential for the next generation optoelectronics. However, most of the reported MoS2 photodetectors function under the photogating effect…
Two-dimensional (2D) layered materials are promising for replacing Si to overcome the scaling limit of recent ~5 nm-length metal-oxide-semiconductor field-effect transistors (MOSFETs). However, the insulator/2D channel interface severely…
Many recent studies show that superconductivity not only exists in atomically thin monolayers but can exhibit enhanced properties such as higher transition temperature and stronger critical field. Nevertheless, besides being air unstable,…
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…
We report the fabrication of both n-type and p-type WSe2 field effect transistors with hexagonal boron nitride passivated channels and ionic-liquid (IL)-gated graphene contacts. Our transport measurements reveal intrinsic channel properties…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
A Weyl semimetal with strong electron-phonon interaction can show axionic coupling in its insulator state at low temperatures, owing to the formation of a charge density wave (CDW). Such a CDW emerges in the linear chain compound Weyl…
Graphene functionalized with catalytic transition metals offers high-performance gas sensing by coupling graphene's exceptional electronic transport properties with the metal's catalytic activity, yet the atomistic relationships connecting…
In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for…
The layered transition metal dichalcogenide vanadium disulfide (VS$_2$), which nominally has one electron in the $3d$ shell, is potent for strong correlation physics and is possibly another realization of an effective one-band model beyond…
We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides \beta-Li$_x$MNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…