Related papers: Monolayer Phosphorene-Metal Interfaces
We report the results of density functional theory (DFT) based calculations on monolayer and bilayer green phosphorene and their heterostructures with MoSe2. Both monolayer and bilayer green phosphorene are direct band gap semiconductors…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
We theoretically investigate the ground state properties of ferromagnetic metal/conjugated polymer interfaces. The work is partially motivated by recent experiments in which injection of spin polarized electrons from ferromagnetic contacts…
Transition metal thriclorides, with $4d$ or $5d$ electrons, are materials at the forefront of recent studies about the interplay of spin-orbit coupling and strong Coulomb interactions. Within our first-principles calculations (DFT+$U$+SOC)…
We investigate theoretically the anisotropic electronic and optical behaviors of a monolayer black phosphorus (phosphorene) modulated by periodic potential superlattices in arbitrary directions. We demonstrate that different strength and…
High quality electrical contact to semiconducting transition metal dichalcogenides (TMDCs) such as $MoS_2$ is key to unlocking their unique electronic and optoelectronic properties for fundamental research and device applications. Despite…
Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…
The interface properties between gold (Au) contacts and molybdenum disulfide (MoS2) are critical for optimizing the performance of semiconductor devices. This study investigates the impact of metal dopants (D) on the transport properties of…
Tungsten diselenide, WSe2 shows excellent properties and become very promising material among two dimensional semiconductors. Wide band gap and large spin-orbit coupling along with naturally lacking inversion symmetry in the monolayer WSe2…
The Schottky barrier height (SBH) is mapped with nanoscale resolution at pure Au/Si(001) and mixed Au/Ag/Si(001) interfaces utilizing ballistic electron emission microscopy (BEEM) by acquiring and fitting spectra every 11.7 nm over a 1…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
Half-Heusler(HH) alloys have shown promising thermoelectric properties in the medium and high temperature range. To harness these material properties for thermoelectric applications, it is important to realize electrical contacts with low…
We report the quasiparticle band gap, excitons, and highly anisotropic optical responses of few-layer black phosphorous (phosphorene). It is shown that these new materials exhibit unique many-electron effects; the electronic structures are…
Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…
Although semiconductor to metal phase transformation of MoTe$_{2}$ by high-density laser irradiation of more than 0.3 MW/cm$^{2}$ has been reported, we reveal that the laser-induced-metal (LIM) phase is not the 1T' structure derived by a…
The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
The effective barrier height between an electrode and a ferroelectric (FE) depends on both macroscopic electrical properties and microscopic chemical and electronic structure. The behavior of a prototypical electrode/FE/electrode structure,…
Black phosphorus (BP) has recently emerged as a promising narrow band gap layered semiconductor with optoelectronic properties that bridge the gap between semi-metallic graphene and wide band gap transition metal dichalcogenides such as…
We systematically investigate the electronic structure and magnetic properties of two dimensional (2D) MPX$_3$ (M= V, Cr, Mn, Fe, Co, Ni, Cu, Zn, and X = S, Se, Te) transition metal chacogenophosphates to examine their potential role as…